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>  <Mol_ID> (1)
1

>  <Formula> (1)
C42H45ClN6O5S2

>  <MolWeight> (1)
813.4269

>  <Cat> (1)
S1002

>  <Name> (1)
ABT-737

>  <Synonyms> (1)
N/A

>  <Target> (1)
Apoptosis related,Autophagy,Bcl-2,Mitophagy

>  <Form> (1)
free base

>  <CAS> (1)
852808-04-9

>  <URL> (1)
http://selleckchem.com/products/ABT-737.html

$$$$
untitled.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2)
2

>  <Formula> (2)
C21H18FN5O

>  <MolWeight> (2)
375.3989232

>  <Cat> (2)
S1003

>  <Name> (2)
Linifanib (ABT-869)

>  <Synonyms> (2)
AL39324,RG3635

>  <Target> (2)
Apoptosis related,Autophagy,CSF-1R,FLT3,PDGFR,VEGFR

>  <Form> (2)
free base

>  <CAS> (2)
796967-16-3

>  <URL> (2)
http://selleckchem.com/products/ABT-869.html

$$$$
ABT-888(Veliparib).cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3)
3

>  <Formula> (3)
C13H16N4O

>  <MolWeight> (3)
244.29234

>  <Cat> (3)
S1004

>  <Name> (3)
Veliparib (ABT-888)

>  <Synonyms> (3)
NSC 737664

>  <Target> (3)
Apoptosis related,Autophagy,PARP

>  <Form> (3)
free base

>  <CAS> (3)
912444-00-9

>  <URL> (3)
http://selleckchem.com/products/ABT-888.html

$$$$
untitled.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (4)
4

>  <Formula> (4)
C22H18N4OS

>  <MolWeight> (4)
386.46952

>  <Cat> (4)
S1005

>  <Name> (4)
Axitinib (AG 013736)

>  <Synonyms> (4)
AG 013736

>  <Target> (4)
c-Kit,PDGFR,VEGFR

>  <Form> (4)
free base

>  <CAS> (4)
319460-85-0

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

$$$$
untitled.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (5)
5

>  <Formula> (5)
C27H32ClN5O5

>  <MolWeight> (5)
542.02648

>  <Cat> (5)
S1006

>  <Name> (5)
Saracatinib (AZD0530)

>  <Synonyms> (5)
N/A

>  <Target> (5)
Autophagy,EGFR,Src

>  <Form> (5)
free base

>  <CAS> (5)
379231-04-6

>  <URL> (5)
http://selleckchem.com/products/AZD0530.html

$$$$
azd6244.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (6)
6

>  <Formula> (6)
C17H15BrClFN4O3

>  <MolWeight> (6)
457.6814032

>  <Cat> (6)
S1008

>  <Name> (6)
Selumetinib (AZD6244)

>  <Synonyms> (6)
ARRY-142886

>  <Target> (6)
Apoptosis related,MEK

>  <Form> (6)
free base

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

>  <URL> (6)
http://selleckchem.com/products/AZD6244.html

$$$$
untitled.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (7)
7

>  <Formula> (7)
C31H33N5O4

>  <MolWeight> (7)
539.62482

>  <Cat> (7)
S1010

>  <Name> (7)
Nintedanib (BIBF 1120)

>  <Synonyms> (7)
Intedanib, Vargatef, Ofev

>  <Target> (7)
FGFR,PDGFR,Src,VEGFR

>  <Form> (7)
free base

>  <CAS> (7)
656247-17-5

>  <URL> (7)
http://selleckchem.com/products/BIBF1120.html

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (8)
8

>  <Formula> (8)
C19H25BN4O4

>  <MolWeight> (8)
384.2372

>  <Cat> (8)
S1013

>  <Name> (8)
Bortezomib (PS-341)

>  <Synonyms> (8)
Velcade, LDP-341, MLM341, NSC 681239,PS-341

>  <Target> (8)
Autophagy,Cathepsin B,Cysteine Protease,ERK,NF-¦ÊB,Proteasome

>  <Form> (8)
Free Base

>  <CAS> (8)
179324-69-7

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

$$$$
untitled.cdx
csChFnd80/02212513432D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (9)
10

>  <Formula> (9)
C25H27FN4O3

>  <MolWeight> (9)
450.5052832

>  <Cat> (9)
S1017

>  <Name> (9)
Cediranib (AZD2171)

>  <Synonyms> (9)
NSC-732208

>  <Target> (9)
Autophagy,c-Kit,PDGFR,VEGFR

>  <Form> (9)
free base

>  <CAS> (9)
288383-20-0

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

$$$$
CI1040.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (10)
11

>  <Formula> (10)
C17H14ClF2IN2O2

>  <MolWeight> (10)
478.6595364

>  <Cat> (10)
S1020

>  <Name> (10)
PD184352 (CI-1040)

>  <Synonyms> (10)
N/A

>  <Target> (10)
Apoptosis related,MEK

>  <Form> (10)
free base

>  <CAS> (10)
212631-79-3

>  <URL> (10)
http://selleckchem.com/products/CI-1040-(PD184352).html

$$$$
Dasatinib.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (11)
12

>  <Formula> (11)
C22H26ClN7O2S

>  <MolWeight> (11)
488.00554

>  <Cat> (11)
S1021

>  <Name> (11)
Dasatinib (BMS-354825)

>  <Synonyms> (11)
BMS-354825

>  <Target> (11)
Apoptosis related,Autophagy,Bcr-Abl,c-Kit,Src

>  <Form> (11)
free base

>  <CAS> (11)
302962-49-8

>  <URL> (11)
http://selleckchem.com/products/Dasatinib.html

$$$$
untitled.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (12)
13

>  <Formula> (12)
C53H84NO14P

>  <MolWeight> (12)
990.206121

>  <Cat> (12)
S1022

>  <Name> (12)
Ridaforolimus (Deforolimus, MK-8669)

>  <Synonyms> (12)
AP23573

>  <Target> (12)
FKBP,mTOR

>  <Form> (12)
free base

>  <CAS> (12)
572924-54-0

>  <URL> (12)
http://selleckchem.com/products/Deforolimus.html

$$$$

csChFnd80/02212513432D

 29 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (13)
14

>  <Formula> (13)
C21H21FN6O

>  <MolWeight> (13)
392.4294432

>  <Cat> (13)
S1018

>  <Name> (13)
Dovitinib (TKI-258)

>  <Synonyms> (13)
CHIR-258

>  <Target> (13)
c-Kit,FGFR,FLT3,PDGFR,VEGFR

>  <Form> (13)
Citrate

>  <CAS> (13)
405169-16-6

>  <URL> (13)
http://selleckchem.com/products/CHIR-258.html

$$$$
untitled.cdx
csChFnd80/02212513432D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (14)
15

>  <Formula> (14)
C22H24ClFN4O3

>  <MolWeight> (14)
446.9023632

>  <Cat> (14)
S1025

>  <Name> (14)
Gefitinib (ZD1839)

>  <Synonyms> (14)
Iressa,ZD1839

>  <Target> (14)
Apoptosis related,Autophagy,EGFR

>  <Form> (14)
free base

>  <CAS> (14)
184475-35-2

>  <URL> (14)
http://selleckchem.com/products/Gefitinib.html

$$$$
Imatinib Mesylate.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (15)
16

>  <Formula> (15)
C30H35N7O4S

>  <MolWeight> (15)
589.7084

>  <Cat> (15)
S1026

>  <Name> (15)
Imatinib (STI571) Mesylate

>  <Synonyms> (15)
Gleevec, Glivec, CGP-57148B,STI571

>  <Target> (15)
Autophagy,Bcr-Abl,c-Kit,PDGFR

>  <Form> (15)
Mesylate

>  <CAS> (15)
220127-57-1

>  <URL> (15)
http://selleckchem.com/products/Imatinib-Mesylate.html

$$$$
Lapatinib Ditosylate.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (16)
17

>  <Formula> (16)
C43H42ClFN4O10S3

>  <MolWeight> (16)
925.4607832

>  <Cat> (16)
S1028

>  <Name> (16)
Lapatinib (GW-572016) Ditosylate

>  <Synonyms> (16)
GW-572016

>  <Target> (16)
EGFR,HER2

>  <Form> (16)
Ditosylat

>  <CAS> (16)
388082-77-7

>  <URL> (16)
http://selleckchem.com/products/Lapatinib-Ditosylate.html

$$$$
untitled.cdx
csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (17)
18

>  <Formula> (17)
C13H13N3O3

>  <MolWeight> (17)
259.26062

>  <Cat> (17)
S1029

>  <Name> (17)
Lenalidomide (CC-5013)

>  <Synonyms> (17)
CC-5013

>  <Target> (17)
Apoptosis related,Caspase,E3 Ligase ,E3 ligase Ligand,TNF-alpha,VEGFR

>  <Form> (17)
free base

>  <CAS> (17)
191732-72-6

>  <URL> (17)
https://www.selleckchem.com/products/lenalidomide-s1029.html

$$$$
untitled.cdx
csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (18)
19

>  <Formula> (18)
C21H23N3O2

>  <MolWeight> (18)
349.42622

>  <Cat> (18)
S1030

>  <Name> (18)
Panobinostat (LBH589)

>  <Synonyms> (18)
NVP-LBH589

>  <Target> (18)
Apoptosis related,Autophagy,HDAC,HIV Protease

>  <Form> (18)
Free Base

>  <CAS> (18)
404950-80-7

>  <URL> (18)
http://selleckchem.com/products/LBH-589.html

$$$$
Motesanib Diphosphate(AMG-706).cdx
csChFnd80/02212513432D

 38 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (19)
20

>  <Formula> (19)
C22H29N5O9P2

>  <MolWeight> (19)
569.441282

>  <Cat> (19)
S1032

>  <Name> (19)
Motesanib Diphosphate (AMG-706)

>  <Synonyms> (19)
N/A

>  <Target> (19)
c-Kit,PDGFR,VEGFR

>  <Form> (19)
Diphosphate

>  <CAS> (19)
857876-30-3

>  <URL> (19)
http://selleckchem.com/products/Motesanib-Diphosphate.html

$$$$
untitled.cdx
csChFnd80/02212513432D

 39 43  0  0  0  0  0  0  0  0999 V2000
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   15.7023    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7023    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9148    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (20)
21

>  <Formula> (20)
C28H22F3N7O

>  <MolWeight> (20)
529.5157896

>  <Cat> (20)
S1033

>  <Name> (20)
Nilotinib (AMN-107)

>  <Synonyms> (20)
AMN-107

>  <Target> (20)
AMPK,Autophagy,Bcr-Abl

>  <Form> (20)
free base

>  <CAS> (20)
641571-10-0

>  <URL> (20)
http://selleckchem.com/products/Nilotinib.html

$$$$
untitled.cdx
csChFnd80/02212513432D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  2  7  1  0  0  0  0
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  8 10  1  0  0  0  0
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 19 21  1  0  0  0  0
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 22 23  2  0  0  0  0
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 25 20  2  0  0  0  0
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 28 24  2  0  0  0  0
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 29 26  2  0  0  0  0
 27 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (21)
22

>  <Formula> (21)
C21H24ClN7O2S

>  <MolWeight> (21)
473.97896

>  <Cat> (21)
S1035

>  <Name> (21)
Pazopanib HCl (GW786034 HCl)

>  <Synonyms> (21)
GW786034 HCl

>  <Target> (21)
Autophagy,c-Kit,CSF-1R,FGFR,PDGFR,VEGFR

>  <Form> (21)
Hydrochloride

>  <CAS> (21)
635702-64-6

>  <URL> (21)
http://selleckchem.com/products/Pazopanib-Hydrochloride.html

$$$$
untitled.cdx
csChFnd80/02212513432D

 26 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (22)
23

>  <Formula> (22)
C16H14F3IN2O4

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S1036

>  <Name> (22)
Mirdametinib (PD0325901)

>  <Synonyms> (22)
N/A

>  <Target> (22)
MEK

>  <Form> (22)
free base

>  <CAS> (22)
391210-10-9

>  <URL> (22)
http://selleckchem.com/products/PD-0325901.html

$$$$
Dimesna.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (23)
24

>  <Formula> (23)
C4H8Na2O6S4

>  <MolWeight> (23)
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>  <Cat> (23)
S1201

>  <Name> (23)
Dimesna

>  <Synonyms> (23)
BNP-7787

>  <Target> (23)
Others

>  <Form> (23)
Disodium salt

>  <CAS> (23)
16208-51-8

>  <URL> (23)
http://selleckchem.com/products/Dimesna.html

$$$$
AR-42.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (24)
25

>  <Formula> (24)
C18H20N2O3

>  <MolWeight> (24)
312.363

>  <Cat> (24)
S2244

>  <Name> (24)
AR-42

>  <Synonyms> (24)
HDAC-42

>  <Target> (24)
HDAC

>  <Form> (24)
free base

>  <CAS> (24)
935881-37-1

>  <URL> (24)
http://selleckchem.com/products/AR-42-HDAC-42.html

$$$$
1.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (25)
26

>  <Formula> (25)
C19H16N4O3

>  <MolWeight> (25)
348.35534

>  <Cat> (25)
S1038

>  <Name> (25)
PI-103

>  <Synonyms> (25)
N/A

>  <Target> (25)
Apoptosis related,Autophagy,DNA-PK,mTOR,PI3K

>  <Form> (25)
free base

>  <CAS> (25)
371935-74-9

>  <URL> (25)
http://selleckchem.com/products/PI-103.html

$$$$
RAPAMYCIN.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (26)
27

>  <Formula> (26)
C51H79NO13

>  <MolWeight> (26)
914.17186

>  <Cat> (26)
S1039

>  <Name> (26)
Rapamycin (AY-22989)

>  <Synonyms> (26)
Rapamune, Sirolimus, NSC-2260804,AY-22989

>  <Target> (26)
Antineoplastic and Immunosuppressive Antibiotics,Autophagy,mTOR

>  <Form> (26)
free base

>  <CAS> (26)
53123-88-9

>  <URL> (26)
http://selleckchem.com/products/Rapamycin.html

$$$$

csChFnd80/02212513432D

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  8  9  1  0  0  0  0
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 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
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M  END
>  <Mol_ID> (27)
28

>  <Formula> (27)
C28H24ClF3N4O6S

>  <MolWeight> (27)
637.0265696

>  <Cat> (27)
S1040

>  <Name> (27)
Sorafenib (BAY 43-9006) tosylate

>  <Synonyms> (27)
BAY 43-9006 tosylate,NSC-724772 tosylate

>  <Target> (27)
Apoptosis related,Autophagy,c-Kit,Ferroptosis,FGFR,FLT3,PDGFR,Raf,VEGFR

>  <Form> (27)
Tosylate

>  <CAS> (27)
475207-59-1

>  <URL> (27)
http://selleckchem.com/products/Sorafenib-Tosylate.html

$$$$
untitled.cdx
csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
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 11  7  1  0  0  0  0
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 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (28)
29

>  <Formula> (28)
C15H13N3S

>  <MolWeight> (28)
267.34882

>  <Cat> (28)
S1041

>  <Name> (28)
STF-62247

>  <Synonyms> (28)
N/A

>  <Target> (28)
Autophagy

>  <Form> (28)
free base

>  <CAS> (28)
315702-99-9

>  <URL> (28)
http://selleckchem.com/products/STF-62247.html

$$$$

csChFnd80/02212513432D

 38 39  0  0  0  0  0  0  0  0999 V2000
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    2.8000   -7.8659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8513  -11.9733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 13  2  0  0  0  0
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 16 19  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
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 35 37  2  0  0  0  0
 34 38  1  1  0  0  0
M  END
>  <Mol_ID> (29)
30

>  <Formula> (29)
C26H33FN4O7

>  <MolWeight> (29)
532.5612232

>  <Cat> (29)
S1042

>  <Name> (29)
Sunitinib (SU11248) malate

>  <Synonyms> (29)
N/A

>  <Target> (29)
Apoptosis related,c-Kit,IRE1,Mitophagy,PDGFR,VEGFR

>  <Form> (29)
Malate

>  <CAS> (29)
341031-54-7

>  <URL> (29)
http://selleckchem.com/products/Sunitinib-Malate-(Sutent).html

$$$$
vorinostat.cdx
csChFnd80/02212513432D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (30)
31

>  <Formula> (30)
C14H20N2O3

>  <MolWeight> (30)
264.3202

>  <Cat> (30)
S1047

>  <Name> (30)
Vorinostat (SAHA)

>  <Synonyms> (30)
SAHA,MK0683, Suberoylanilide hydroxamic acid, Zolinza

>  <Target> (30)
Autophagy,HDAC,HPV

>  <Form> (30)
free base

>  <CAS> (30)
149647-78-9

>  <URL> (30)
http://selleckchem.com/products/Vorinostat-saha.html

$$$$
untitled.cdx
csChFnd80/02212513432D

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 20  9  1  0  0  0  0
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M  END
>  <Mol_ID> (31)
32

>  <Formula> (31)
C23H28N8OS

>  <MolWeight> (31)
464.58642

>  <Cat> (31)
S1048

>  <Name> (31)
Tozasertib

>  <Synonyms> (31)
VX-680, MK-0457

>  <Target> (31)
Aurora Kinase,Autophagy,Bcr-Abl,FLT3

>  <Form> (31)
free base

>  <CAS> (31)
639089-54-6

>  <URL> (31)
http://selleckchem.com/products/VX-680(MK-0457).html

$$$$
Y-27632 2HCL.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (32)
33

>  <Formula> (32)
C14H23Cl2N3O

>  <MolWeight> (32)
320.25792

>  <Cat> (32)
S1049

>  <Name> (32)
Y-27632 2HCl

>  <Synonyms> (32)
N/A

>  <Target> (32)
Autophagy,ROCK

>  <Form> (32)
Dihydrochloride

>  <CAS> (32)
129830-38-2

>  <URL> (32)
http://selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
csChFnd80/02212513432D

 27 28  0  0  0  0  0  0  0  0999 V2000
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 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (33)
34

>  <Formula> (33)
C19H20N4O2S2

>  <MolWeight> (33)
400.5177

>  <Cat> (33)
S1052

>  <Name> (33)
Elesclomol (STA-4783)

>  <Synonyms> (33)
N/A

>  <Target> (33)
Apoptosis related,HSP (HSP90)

>  <Form> (33)
free base

>  <CAS> (33)
488832-69-5

>  <URL> (33)
http://selleckchem.com/products/Elesclomol.html

$$$$
untitled.cdx
csChFnd80/02212513432D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (34)
35

>  <Formula> (34)
C21H20N4O3

>  <MolWeight> (34)
376.4085

>  <Cat> (34)
S1053

>  <Name> (34)
Entinostat (MS-275)

>  <Synonyms> (34)
SNDX-275

>  <Target> (34)
Apoptosis related,Autophagy,HDAC

>  <Form> (34)
free base

>  <CAS> (34)
209783-80-2

>  <URL> (34)
http://selleckchem.com/products/MS-275.html

$$$$
untitled.cdx
csChFnd80/02212513432D

 39 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (35)
36

>  <Formula> (35)
C32H29N5O2

>  <MolWeight> (35)
515.60496

>  <Cat> (35)
S1055

>  <Name> (35)
Enzastaurin (LY317615)

>  <Synonyms> (35)
N/A

>  <Target> (35)
PKC

>  <Form> (35)
free base

>  <CAS> (35)
170364-57-5

>  <URL> (35)
http://selleckchem.com/products/Enzastaurin.html

$$$$
1.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (36)
37

>  <Formula> (36)
C21H23N3O4S

>  <MolWeight> (36)
413.49002

>  <Cat> (36)
S1057

>  <Name> (36)
Obatoclax Mesylate (GX15-070)

>  <Synonyms> (36)
N/A

>  <Target> (36)
Autophagy,Bcl-2

>  <Form> (36)
Mesylate

>  <CAS> (36)
803712-79-0

>  <URL> (36)
http://selleckchem.com/products/Obatoclax-Mesylate.html

$$$$
AZD2281.cdx
csChFnd80/02212513432D

 32 36  0  0  0  0  0  0  0  0999 V2000
   10.8867    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (37)
38

>  <Formula> (37)
C24H23FN4O3

>  <MolWeight> (37)
434.4628232

>  <Cat> (37)
S1060

>  <Name> (37)
Olaparib (AZD2281)

>  <Synonyms> (37)
Ku-0059436

>  <Target> (37)
Autophagy,Mitophagy,PARP

>  <Form> (37)
free base

>  <CAS> (37)
763113-22-0

>  <URL> (37)
http://selleckchem.com/products/AZD2281(Olaparib).html

$$$$
nutlin-3.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (38)
39

>  <Formula> (38)
C30H30Cl2N4O4

>  <MolWeight> (38)
581.4896

>  <Cat> (38)
S1061

>  <Name> (38)
Nutlin-3

>  <Synonyms> (38)
N/A

>  <Target> (38)
E3 Ligase ,MDM2/MDMX

>  <Form> (38)
free base

>  <CAS> (38)
890090-75-2

>  <URL> (38)
http://selleckchem.com/products/Nutlin-3.html

$$$$
untitled.cdx
csChFnd80/02212513432D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (39)
40

>  <Formula> (39)
C28H30N6OS

>  <MolWeight> (39)
498.6424

>  <Cat> (39)
S1064

>  <Name> (39)
Masitinib (AB1010)

>  <Synonyms> (39)
N/A

>  <Target> (39)
c-Kit,PDGFR

>  <Form> (39)
free base

>  <CAS> (39)
790299-79-5

>  <URL> (39)
http://selleckchem.com/products/Masitinib-(AB1010).html

$$$$
untitled.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (40)
41

>  <Formula> (40)
C23H27N7O3S2

>  <MolWeight> (40)
513.63558

>  <Cat> (40)
S1065

>  <Name> (40)
Pictilisib (GDC-0941)

>  <Synonyms> (40)
RG7321

>  <Target> (40)
Apoptosis related,Autophagy,PI3K

>  <Form> (40)
free base

>  <CAS> (40)
957054-30-7

>  <URL> (40)
http://selleckchem.com/products/GDC-0941.html

$$$$
untitled.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (41)
42

>  <Formula> (41)
C22H16N4O3

>  <MolWeight> (41)
384.38744

>  <Cat> (41)
S1067

>  <Name> (41)
SB431542

>  <Synonyms> (41)
N/A

>  <Target> (41)
TGF-beta/Smad

>  <Form> (41)
free base

>  <CAS> (41)
301836-41-9

>  <URL> (41)
http://selleckchem.com/products/SB-431542.html

$$$$
NVP-AUY922 .cdx
csChFnd80/02212513432D

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 20 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
M  END
>  <Mol_ID> (42)
43

>  <Formula> (42)
C26H31N3O5

>  <MolWeight> (42)
465.54144

>  <Cat> (42)
S1069

>  <Name> (42)
Luminespib (NVP-AUY922)

>  <Synonyms> (42)
AUY-922, VER-52296

>  <Target> (42)
Apoptosis related,Autophagy,HSP (HSP90),IGF-1R

>  <Form> (42)
free base

>  <CAS> (42)
747412-49-3

>  <URL> (42)
http://selleckchem.com/products/NVP-AUY922.html

$$$$
1.cdx
csChFnd80/02212513432D

 30 34  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.1529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.0529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    4.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7819    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    3.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    8.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455   11.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1621    6.4205    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  8  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27  7  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (43)
44

>  <Formula> (43)
C19H21F2N7O2

>  <MolWeight> (43)
417.4125464

>  <Cat> (43)
S1072

>  <Name> (43)
ZSTK474

>  <Synonyms> (43)
N/A

>  <Target> (43)
PI3K

>  <Form> (43)
free base

>  <CAS> (43)
475110-96-4

>  <URL> (43)
http://selleckchem.com/products/ZSTK474.html

$$$$
1.cdx
csChFnd80/02212513432D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3969    3.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613    2.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238    1.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9219    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5575    2.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009    8.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9507    2.6368    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8904    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  9 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <Mol_ID> (44)
45

>  <Formula> (44)
C19H12Cl2N2O2

>  <MolWeight> (44)
371.21678

>  <Cat> (44)
S1075

>  <Name> (44)
SB216763

>  <Synonyms> (44)
N/A

>  <Target> (44)
Autophagy,GSK-3

>  <Form> (44)
free base

>  <CAS> (44)
280744-09-4

>  <URL> (44)
http://selleckchem.com/products/SB-216763.html

$$$$
SB203580.cdx
csChFnd80/02212513432D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.3750    7.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    7.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    7.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238    3.4496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2238    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3683    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (45)
46

>  <Formula> (45)
C21H16FN3OS

>  <MolWeight> (45)
377.4346432

>  <Cat> (45)
S1076

>  <Name> (45)
Adezmapimod (SB203580)

>  <Synonyms> (45)
RWJ 64809, PB 203580

>  <Target> (45)
Mitophagy,p38 MAPK

>  <Form> (45)
Free Base

>  <CAS> (45)
152121-47-6

>  <URL> (45)
http://selleckchem.com/products/SB-203580.html

$$$$
1.cdx
csChFnd80/02212513432D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    6.9970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0140    1.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4063    1.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2292    2.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6598    4.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2675    4.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6167    2.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (46)
47

>  <Formula> (46)
C20H14FN3O

>  <MolWeight> (46)
331.3430632

>  <Cat> (46)
S1077

>  <Name> (46)
SB202190 (FHPI)

>  <Synonyms> (46)
N/A

>  <Target> (46)
Apoptosis related,Autophagy,Ferroptosis,p38 MAPK

>  <Form> (46)
free base

>  <CAS> (46)
152121-30-7

>  <URL> (46)
http://selleckchem.com/products/SB-202190.html

$$$$

csChFnd80/02212513432D

 33 36  0  0  0  0  0  0  0  0999 V2000
   16.2170  -28.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2170  -29.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4294  -30.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6418  -29.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6418  -28.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4294  -27.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0087  -27.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0087  -26.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963  -25.4159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5839  -26.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5839  -27.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (47)
48

>  <Formula> (47)
C25H23Cl2N5O

>  <MolWeight> (47)
480.38902

>  <Cat> (47)
S1078

>  <Name> (47)
MK-2206 2HCl

>  <Synonyms> (47)
N/A

>  <Target> (47)
Akt,Apoptosis related,Autophagy

>  <Form> (47)
Dihydrochloride

>  <CAS> (47)
1032350-13-2

>  <URL> (47)
http://selleckchem.com/products/MK-2206.html

$$$$
untitled.cdx
csChFnd80/02212513432D

 39 43  0  0  0  0  0  0  0  0999 V2000
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 18 11  1  0  0  0  0
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 28 24  2  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 32  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (48)
49

>  <Formula> (48)
C28H30ClN5O4S

>  <MolWeight> (48)
568.0869

>  <Cat> (48)
S1080

>  <Name> (48)
SU11274

>  <Synonyms> (48)
PKI-SU11274

>  <Target> (48)
Apoptosis related,Autophagy,c-Met

>  <Form> (48)
free base

>  <CAS> (48)
658084-23-2

>  <URL> (48)
http://selleckchem.com/products/SU11274.html

$$$$
untitled.cdx
csChFnd80/02212513432D

 27 29  0  0  0  0  0  0  0  0999 V2000
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    2.4249    6.1051    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (49)
50

>  <Formula> (49)
C19H14Cl2N2O3S

>  <MolWeight> (49)
421.29706

>  <Cat> (49)
S1082

>  <Name> (49)
Vismodegib (GDC-0449)

>  <Synonyms> (49)
GDC-0449

>  <Target> (49)
Hedgehog/Smoothened

>  <Form> (49)
free base

>  <CAS> (49)
879085-55-9

>  <URL> (49)
http://selleckchem.com/products/GDC-0449.html

$$$$
Brivanib.cdx
csChFnd80/02212513432D

 27 30  0  0  0  0  0  0  0  0999 V2000
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 25 27  1  6  0  0  0
M  END
>  <Mol_ID> (50)
51

>  <Formula> (50)
C19H19FN4O3

>  <MolWeight> (50)
370.3775632

>  <Cat> (50)
S1084

>  <Name> (50)
Brivanib (BMS-540215)

>  <Synonyms> (50)
N/A

>  <Target> (50)
FGFR,VEGFR

>  <Form> (50)
free base

>  <CAS> (50)
649735-46-6

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

$$$$
untitled.cdx
csChFnd80/02212513432D

 22 23  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (51)
52

>  <Formula> (51)
C15H14N2O4S

>  <MolWeight> (51)
318.34766

>  <Cat> (51)
S1085

>  <Name> (51)
Belinostat (PXD101)

>  <Synonyms> (51)
PXD101,NSC726630, PX-105684

>  <Target> (51)
Autophagy,HDAC

>  <Form> (51)
free base

>  <CAS> (51)
866323-14-0

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

$$$$
BSI-201.cdx
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>  <Mol_ID> (52)
53

>  <Formula> (52)
C7H5IN2O3

>  <MolWeight> (52)
292.03067

>  <Cat> (52)
S1087

>  <Name> (52)
Iniparib (BSI-201)

>  <Synonyms> (52)
NSC-746045, IND-71677

>  <Target> (52)
PARP

>  <Form> (52)
free base

>  <CAS> (52)
160003-66-7

>  <URL> (52)
http://selleckchem.com/products/BSI-201.html

$$$$
NVP-ADW742.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (53)
54

>  <Formula> (53)
C28H31N5O

>  <MolWeight> (53)
453.57864

>  <Cat> (53)
S1088

>  <Name> (53)
NVP-ADW742

>  <Synonyms> (53)
GSK 552602A, ADW742

>  <Target> (53)
IGF-1R

>  <Form> (53)
Free Base

>  <CAS> (53)
475488-23-4

>  <URL> (53)
http://selleckchem.com/products/NVP-ADW742.html

$$$$
untitled.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (54)
55

>  <Formula> (54)
C21H23N3O5

>  <MolWeight> (54)
397.42442

>  <Cat> (54)
S1090

>  <Name> (54)
Abexinostat (PCI-24781)

>  <Synonyms> (54)
CRA-024781

>  <Target> (54)
HDAC

>  <Form> (54)
free base

>  <CAS> (54)
783355-60-2

>  <URL> (54)
http://selleckchem.com/products/PCI-24781.html

$$$$
untitled.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (55)
56

>  <Formula> (55)
C21H17NO3S2

>  <MolWeight> (55)
395.49458

>  <Cat> (55)
S1092

>  <Name> (55)
KU-55933 (ATM Kinase Inhibitor)

>  <Synonyms> (55)
N/A

>  <Target> (55)
ATM/ATR,Autophagy,ULK

>  <Form> (55)
free base

>  <CAS> (55)
587871-26-9

>  <URL> (55)
http://selleckchem.com/products/KU-55933.html

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (59)
60

>  <Formula> (59)
C19H21FN3O5P

>  <MolWeight> (59)
421.3593042

>  <Cat> (59)
S1098

>  <Name> (59)
Rucaparib (AG-014699) phosphate

>  <Synonyms> (59)
PF-01367338

>  <Target> (59)
PARP

>  <Form> (59)
Phosphate

>  <CAS> (59)
459868-92-9

>  <URL> (59)
http://selleckchem.com/products/AG-014699.html

$$$$
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csChFnd80/02212513432D

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M  END
>  <Mol_ID> (60)
61

>  <Formula> (60)
C25H15ClF2N4O2

>  <MolWeight> (60)
476.8620064

>  <Cat> (60)
S1100

>  <Name> (60)
MLN8054

>  <Synonyms> (60)
N/A

>  <Target> (60)
Aurora Kinase

>  <Form> (60)
free base

>  <CAS> (60)
869363-13-3

>  <URL> (60)
http://selleckchem.com/products/MLN8054.html

$$$$
untitled.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (61)
62

>  <Formula> (61)
C20H17Cl3N4

>  <MolWeight> (61)
419.73478

>  <Cat> (61)
S1101

>  <Name> (61)
Vatalanib (PTK787) 2HCl

>  <Synonyms> (61)
ZK 222584 (cpg-79787) 2HCl

>  <Target> (61)
VEGFR

>  <Form> (61)
Dihydrochloride

>  <CAS> (61)
212141-51-0

>  <URL> (61)
http://selleckchem.com/products/Vatalanib,Dihydrochloride-Salt.html

$$$$
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csChFnd80/02212513432D

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>  <Mol_ID> (62)
63

>  <Formula> (62)
C29H31N5O4

>  <MolWeight> (62)
513.58754

>  <Cat> (62)
S1103

>  <Name> (62)
ZM 447439

>  <Synonyms> (62)
N/A

>  <Target> (62)
Aurora Kinase

>  <Form> (62)
free base

>  <CAS> (62)
331771-20-1

>  <URL> (62)
http://selleckchem.com/products/ZM-447439.html

$$$$

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>  <Mol_ID> (63)
64

>  <Formula> (63)
C17H16F3N3O5S

>  <MolWeight> (63)
431.3862496

>  <Cat> (63)
S1097

>  <Name> (63)
BTZ043 Racemate

>  <Synonyms> (63)
N/A

>  <Target> (63)
Bacterial

>  <Form> (63)
free base

>  <CAS> (63)
957217-65-1

>  <URL> (63)
http://selleckchem.com/products/BTZ043.html

$$$$
GDC-0879.cdx
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>  <Mol_ID> (64)
65

>  <Formula> (64)
C19H18N4O2

>  <MolWeight> (64)
334.37182

>  <Cat> (64)
S1104

>  <Name> (64)
GDC-0879

>  <Synonyms> (64)
AR-00341677

>  <Target> (64)
Raf

>  <Form> (64)
free base

>  <CAS> (64)
905281-76-7

>  <URL> (64)
http://selleckchem.com/products/GDC-0879.html

$$$$
untitled.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (65)
66

>  <Formula> (65)
C19H17NO3

>  <MolWeight> (65)
307.34318

>  <Cat> (65)
S1105

>  <Name> (65)
LY294002

>  <Synonyms> (65)
SF 1101, NSC 697286

>  <Target> (65)
Apoptosis related,Autophagy,Casein Kinase,DNA-PK,PI3K

>  <Form> (65)
free base

>  <CAS> (65)
154447-36-6

>  <URL> (65)
http://selleckchem.com/products/LY294002.html

$$$$
OSU 03012.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (66)
67

>  <Formula> (66)
C26H19F3N4O

>  <MolWeight> (66)
460.4504696

>  <Cat> (66)
S1106

>  <Name> (66)
OSU-03012 (AR-12)

>  <Synonyms> (66)
N/A

>  <Target> (66)
PDPK1

>  <Form> (66)
free base

>  <CAS> (66)
742112-33-0

>  <URL> (66)
http://selleckchem.com/products/OSU-03012.html

$$$$
untitled.cdx
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>  <Mol_ID> (67)
69

>  <Formula> (67)
C26H30N6O3

>  <MolWeight> (67)
474.5548

>  <Cat> (67)
S1107

>  <Name> (67)
Danusertib (PHA-739358)

>  <Synonyms> (67)
N/A

>  <Target> (67)
Apoptosis related,Aurora Kinase,Autophagy,Bcr-Abl,c-RET,FGFR,Trk receptor

>  <Form> (67)
free base

>  <CAS> (67)
827318-97-8

>  <URL> (67)
http://selleckchem.com/products/PHA-739358(Danusertib).html

$$$$
untitled.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (68)
70

>  <Formula> (68)
C28H39N7O3

>  <MolWeight> (68)
521.65436

>  <Cat> (68)
S1109

>  <Name> (68)
BI 2536

>  <Synonyms> (68)
N/A

>  <Target> (68)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Myc,PLK

>  <Form> (68)
free base

>  <CAS> (68)
755038-02-9

>  <URL> (68)
http://selleckchem.com/products/BI-2536.html

$$$$
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>  <Mol_ID> (69)
72

>  <Formula> (69)
C34H34F2N4O6

>  <MolWeight> (69)
632.6537664

>  <Cat> (69)
S1111

>  <Name> (69)
Foretinib (GSK1363089)

>  <Synonyms> (69)
EXEL-2880, XL-880, GSK089

>  <Target> (69)
c-Kit,c-Met,FLT3,PDGFR,VEGFR

>  <Form> (69)
free base

>  <CAS> (69)
849217-64-7

>  <URL> (69)
http://selleckchem.com/products/XL880(GSK1363089,EXEL-2880).html

$$$$
untitled.cdx
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>  <Mol_ID> (70)
73

>  <Formula> (70)
C19H13F2N7

>  <MolWeight> (70)
377.3502264

>  <Cat> (70)
S1114

>  <Name> (70)
JNJ-38877605

>  <Synonyms> (70)
N/A

>  <Target> (70)
c-Met

>  <Form> (70)
free base

>  <CAS> (70)
943540-75-8

>  <URL> (70)
http://selleckchem.com/products/JNJ-38877605.html

$$$$
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>  <Mol_ID> (71)
74

>  <Formula> (71)
C53H83NO14

>  <MolWeight> (71)
958.22442

>  <Cat> (71)
S1120

>  <Name> (71)
Everolimus (RAD001)

>  <Synonyms> (71)
RAD001,SDZ-RAD, Afinitor

>  <Target> (71)
Apoptosis related,Autophagy,FKBP,mTOR

>  <Form> (71)
free base

>  <CAS> (71)
159351-69-6

>  <URL> (71)
http://selleckchem.com/products/Everolimus(RAD001).html

$$$$
TW 37.cdx
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>  <Mol_ID> (72)
75

>  <Formula> (72)
C33H35NO6S

>  <MolWeight> (72)
573.6991

>  <Cat> (72)
S1121

>  <Name> (72)
TW-37

>  <Synonyms> (72)
N/A

>  <Target> (72)
Bcl-2

>  <Form> (72)
free base

>  <CAS> (72)
877877-35-5

>  <URL> (72)
http://selleckchem.com/products/TW-37.html

$$$$
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>  <Mol_ID> (73)
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>  <Formula> (73)
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>  <MolWeight> (73)
396.4445

>  <Cat> (73)
S1122

>  <Name> (73)
Mocetinostat (MGCD0103)

>  <Synonyms> (73)
MG0103

>  <Target> (73)
Apoptosis related,Autophagy,HDAC

>  <Form> (73)
free base

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

>  <URL> (73)
http://selleckchem.com/products/MGCD0103(Mocetinostat).html

$$$$
SRT1720.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (74)
77

>  <Formula> (74)
C25H24ClN7OS

>  <MolWeight> (74)
506.02236

>  <Cat> (74)
S1129

>  <Name> (74)
SRT1720 HCl

>  <Synonyms> (74)
N/A

>  <Target> (74)
Autophagy,Sirtuin

>  <Form> (74)
Hydrochloride

>  <CAS> (74)
1001645-58-4

>  <URL> (74)
http://selleckchem.com/products/SRT1720.html

$$$$
ino-1001.cdx
csChFnd80/02212513432D

 10 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (75)
78

>  <Formula> (75)
C7H8N2O

>  <MolWeight> (75)
136.15122

>  <Cat> (75)
S1132

>  <Name> (75)
3-Aminobenzamide

>  <Synonyms> (75)
3-ABA , 3-amino Benzamide, 3-AB

>  <Target> (75)
Apoptosis related,PARP

>  <Form> (75)
free base

>  <CAS> (75)
3544-24-9

>  <URL> (75)
https://www.selleckchem.com/products/3-aminobenzamide.html

$$$$
mln8237.cdx
csChFnd80/02212513432D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (76)
79

>  <Formula> (76)
C27H20ClFN4O4

>  <MolWeight> (76)
518.9235032

>  <Cat> (76)
S1133

>  <Name> (76)
Alisertib (MLN8237)

>  <Synonyms> (76)
N/A

>  <Target> (76)
Apoptosis related,Aurora Kinase,Autophagy

>  <Form> (76)
free base

>  <CAS> (76)
1028486-01-2

>  <URL> (76)
http://selleckchem.com/products/MLN8237.html

$$$$
XL-184 free base.cdx
csChFnd80/02212513432D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (77)
80

>  <Formula> (77)
C28H24FN3O5

>  <MolWeight> (77)
501.5056632

>  <Cat> (77)
S1119

>  <Name> (77)
Cabozantinib (BMS-907351)

>  <Synonyms> (77)
XL184,BMS-907351

>  <Target> (77)
Apoptosis related,Axl,c-Met,VEGFR

>  <Form> (77)
Free Base

>  <CAS> (77)
849217-68-1

>  <URL> (77)
http://selleckchem.com/products/XL184.html

$$$$
AT9283.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (78)
81

>  <Formula> (78)
C19H23N7O2

>  <MolWeight> (78)
381.43162

>  <Cat> (78)
S1134

>  <Name> (78)
AT9283

>  <Synonyms> (78)
N/A

>  <Target> (78)
Aurora Kinase,Bcr-Abl,JAK

>  <Form> (78)
free base

>  <CAS> (78)
896466-04-9

>  <URL> (78)
http://selleckchem.com/products/AT9283.html

$$$$
Malotilate.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (79)
82

>  <Formula> (79)
C12H16O4S2

>  <MolWeight> (79)
288.38304

>  <Cat> (79)
S1137

>  <Name> (79)
Malotilate

>  <Synonyms> (79)
NKK105

>  <Target> (79)
Lipoxygenase

>  <Form> (79)
free base

>  <CAS> (79)
59937-28-9

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

$$$$
untitled.cdx
csChFnd80/02212513432D

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   13.0780   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 20  1  0  0  0  0
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 23 24  2  0  0  0  0
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 25 28  1  1  0  0  0
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 27 33  1  1  0  0  0
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 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
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 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
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 17 18  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
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 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (80)
83

>  <Formula> (80)
C31H43N3O8

>  <MolWeight> (80)
585.68842

>  <Cat> (80)
S1141

>  <Name> (80)
Tanespimycin (17-AAG)

>  <Synonyms> (80)
CP127374, NSC-330507, KOS 953

>  <Target> (80)
Apoptosis related,Autophagy,HSP (HSP90),Mitophagy

>  <Form> (80)
free base

>  <CAS> (80)
75747-14-7

>  <URL> (80)
http://selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$

csChFnd80/02212513432D

 32 35  0  0  0  0  0  0  0  0999 V2000
   15.6809   -3.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4590   -6.9032    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0393   -3.0440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (81)
84

>  <Formula> (81)
C22H24FN5O4

>  <MolWeight> (81)
441.4554632

>  <Cat> (81)
S1138

>  <Name> (81)
Brivanib Alaninate (BMS-582664)

>  <Synonyms> (81)
N/A

>  <Target> (81)
FGFR,VEGFR

>  <Form> (81)
Alaninate

>  <CAS> (81)
649735-63-7

>  <URL> (81)
http://selleckchem.com/products/Brivanib-alaninate.html

$$$$
17-DMAG.cdx
csChFnd80/02212513432D

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    8.7915    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0039    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0039    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2164    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
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 39 40  2  0  0  0  0
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  3 42  2  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 17 18  1  0  0  0  0
 28 29  1  0  0  0  0
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M  END
>  <Mol_ID> (82)
85

>  <Formula> (82)
C32H49ClN4O8

>  <MolWeight> (82)
653.20646

>  <Cat> (82)
S1142

>  <Name> (82)
Alvespimycin (17-DMAG) HCl

>  <Synonyms> (82)
NSC 707545,BMS 826476 HCl,KOS 1022

>  <Target> (82)
HSP (HSP90)

>  <Form> (82)
Hydrochloride

>  <CAS> (82)
467214-21-7

>  <URL> (82)
http://selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

$$$$
VX770.cdx
csChFnd80/02212513432D

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  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 28 22  1  0  0  0  0
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M  END
>  <Mol_ID> (83)
87

>  <Formula> (83)
C24H28N2O3

>  <MolWeight> (83)
392.49072

>  <Cat> (83)
S1144

>  <Name> (83)
Ivacaftor (VX-770)

>  <Synonyms> (83)
VX-770

>  <Target> (83)
CFTR

>  <Form> (83)
free base

>  <CAS> (83)
873054-44-5

>  <URL> (83)
http://selleckchem.com/products/VX-770.html

$$$$
untitled.cdx
csChFnd80/02212513432D

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  1  2  2  0  0  0  0
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  6  8  1  0  0  0  0
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M  END
>  <Mol_ID> (84)
88

>  <Formula> (84)
C17H24N4O2S2

>  <MolWeight> (84)
380.52806

>  <Cat> (84)
S1145

>  <Name> (84)
SNS-032 (BMS-387032)

>  <Synonyms> (84)
N/A

>  <Target> (84)
Apoptosis related,CDK

>  <Form> (84)
free base

>  <CAS> (84)
345627-80-7

>  <URL> (84)
http://selleckchem.com/products/SNS-032.html

$$$$
untitled.cdx
csChFnd80/02212513432D

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 10  5  1  0  0  0  0
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 15 17  1  0  0  0  0
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 18 20  2  0  0  0  0
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 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
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 30 31  1  0  0  0  0
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 36 21  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (85)
89

>  <Formula> (85)
C26H30FN7O3

>  <MolWeight> (85)
507.5599032

>  <Cat> (85)
S1147

>  <Name> (85)
Barasertib (AZD1152-HQPA)

>  <Synonyms> (85)
AZD2811, INH-34, Barasertib-HQPA , Defosbarasertib

>  <Target> (85)
Aurora Kinase

>  <Form> (85)
free base

>  <CAS> (85)
722544-51-6

>  <URL> (85)
http://selleckchem.com/products/AZD1152-HQPA.html

$$$$
Docetaxel.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (86)
90

>  <Formula> (86)
C43H53NO14

>  <MolWeight> (86)
807.87922

>  <Cat> (86)
S1148

>  <Name> (86)
Docetaxel (RP56976)

>  <Synonyms> (86)
NSC 628503,RP56976

>  <Target> (86)
Microtubule Associated

>  <Form> (86)
Free Base

>  <CAS> (86)
114977-28-5

>  <URL> (86)
http://selleckchem.com/products/Docetaxel(Taxotere).html

$$$$
Paclitaxel.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (87)
91

>  <Formula> (87)
C47H51NO14

>  <MolWeight> (87)
853.90614

>  <Cat> (87)
S1150

>  <Name> (87)
Paclitaxel (NSC 125973)

>  <Synonyms> (87)
PTX, Taxol, Onxal, Abraxane,NSC 125973

>  <Target> (87)
ADC Cytotoxin,Antineoplastic and Immunosuppressive Antibiotics,Autophagy,Microtubule Associated

>  <Form> (87)
free base

>  <CAS> (87)
33069-62-4

>  <URL> (87)
http://selleckchem.com/products/Paclitaxel(Taxol).html

$$$$
untitled.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (88)
92

>  <Formula> (88)
C17H14ClF2N3O3S

>  <MolWeight> (88)
413.8261664

>  <Cat> (88)
S1152

>  <Name> (88)
PLX-4720

>  <Synonyms> (88)
N/A

>  <Target> (88)
Raf

>  <Form> (88)
free base

>  <CAS> (88)
918505-84-7

>  <URL> (88)
http://selleckchem.com/products/PLX-4720.html

$$$$
untitled.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (89)
93

>  <Formula> (89)
C19H26N6O

>  <MolWeight> (89)
354.44934

>  <Cat> (89)
S1153

>  <Name> (89)
Roscovitine (CYC202)

>  <Synonyms> (89)
Seliciclib, R-roscovitine

>  <Target> (89)
CDK

>  <Form> (89)
free base

>  <CAS> (89)
186692-46-6

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

$$$$
S31-201.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (90)
94

>  <Formula> (90)
C16H15NO7S

>  <MolWeight> (90)
365.3578

>  <Cat> (90)
S1155

>  <Name> (90)
S3I-201

>  <Synonyms> (90)
NSC 74859

>  <Target> (90)
STAT

>  <Form> (90)
free base

>  <CAS> (90)
501919-59-1

>  <URL> (90)
http://selleckchem.com/products/S31-201.html

$$$$
Capecitabine.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (91)
95

>  <Formula> (91)
C15H22FN3O6

>  <MolWeight> (91)
359.3500832

>  <Cat> (91)
S1156

>  <Name> (91)
Capecitabine?(RO 09-1978)

>  <Synonyms> (91)
RO 09-1978

>  <Target> (91)
Apoptosis related,DNA/RNA Synthesis

>  <Form> (91)
free base

>  <CAS> (91)
154361-50-9

>  <URL> (91)
http://selleckchem.com/products/Capecitabine(Xeloda).html

$$$$
abt-751.cdx
csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (92)
96

>  <Formula> (92)
C18H17N3O4S

>  <MolWeight> (92)
371.41028

>  <Cat> (92)
S1165

>  <Name> (92)
ABT-751 (E7010)

>  <Synonyms> (92)
N/A

>  <Target> (92)
Microtubule Associated

>  <Form> (92)
free base

>  <CAS> (92)
141430-65-1

>  <URL> (92)
http://selleckchem.com/products/ABT-751.html

$$$$
CP-724,714.cdx
csChFnd80/02212513432D

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free base

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537705-08-1

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N/A

>  <Target> (94)
PI3K

>  <Form> (94)
free base

>  <CAS> (94)
663619-89-4

>  <URL> (94)
http://selleckchem.com/products/TGX-221.html

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>  <Target> (95)
EGFR

>  <Form> (95)
free base

>  <CAS> (95)
1214265-56-1

>  <URL> (95)
http://selleckchem.com/products/WZ3146.html

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>  <Form> (96)
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>  <CAS> (96)
693228-63-6

>  <URL> (96)
http://selleckchem.com/products/CYC116.html

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M  END
>  <Mol_ID> (97)
101

>  <Formula> (97)
C21H20N4

>  <MolWeight> (97)
328.4103

>  <Cat> (97)
S1172

>  <Name> (97)
Serdemetan (JNJ-26854165)

>  <Synonyms> (97)
N/A

>  <Target> (97)
E3 Ligase ,p53

>  <Form> (97)
free base

>  <CAS> (97)
881202-45-5

>  <URL> (97)
http://selleckchem.com/products/JNJ-26854165.html

$$$$

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>  <Mol_ID> (98)
102

>  <Formula> (98)
C25H27ClN6O3

>  <MolWeight> (98)
494.97328

>  <Cat> (98)
S1173

>  <Name> (98)
WZ4002

>  <Synonyms> (98)
N/A

>  <Target> (98)
EGFR

>  <Form> (98)
free base

>  <CAS> (98)
1213269-23-8

>  <URL> (98)
http://selleckchem.com/products/WZ4002.html

$$$$
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M  END
>  <Mol_ID> (99)
103

>  <Formula> (99)
C14H15ClN6O

>  <MolWeight> (99)
318.7615

>  <Cat> (99)
S1175

>  <Name> (99)
BIIB021

>  <Synonyms> (99)
CNF2024

>  <Target> (99)
HSP (HSP90)

>  <Form> (99)
free base

>  <CAS> (99)
848695-25-0

>  <URL> (99)
http://selleckchem.com/products/BIIB021.html

$$$$
NPI2358.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (100)
104

>  <Formula> (100)
C19H20N4O2

>  <MolWeight> (100)
336.3877

>  <Cat> (100)
S1176

>  <Name> (100)
Plinabulin (NPI-2358)

>  <Synonyms> (100)
N/A

>  <Target> (100)
Microtubule Associated,VDA

>  <Form> (100)
free base

>  <CAS> (100)
714272-27-2

>  <URL> (100)
http://selleckchem.com/products/NPI-2358.html

$$$$

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>  <Mol_ID> (101)
105

>  <Formula> (101)
C16H13NO3

>  <MolWeight> (101)
267.27932

>  <Cat> (101)
S1177

>  <Name> (101)
PD98059

>  <Synonyms> (101)
N/A

>  <Target> (101)
AhR,MEK

>  <Form> (101)
free base

>  <CAS> (101)
167869-21-8

>  <URL> (101)
http://selleckchem.com/products/PD-98059.html

$$$$
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>  <Mol_ID> (102)
106

>  <Formula> (102)
C21H15ClF4N4O3

>  <MolWeight> (102)
482.8154128

>  <Cat> (102)
S1178

>  <Name> (102)
Regorafenib (BAY 73-4506)

>  <Synonyms> (102)
Fluoro-Sorafenib, Resihance, Stivarga,BAY 73-4506

>  <Target> (102)
Autophagy,c-Kit,c-RET,PDGFR,Raf,VEGFR

>  <Form> (102)
free base

>  <CAS> (102)
755037-03-7

>  <URL> (102)
http://selleckchem.com/products/BAY-73-4506.html

$$$$
wz8040.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (103)
107

>  <Formula> (103)
C24H25ClN6OS

>  <MolWeight> (103)
481.0129

>  <Cat> (103)
S1179

>  <Name> (103)
WZ8040

>  <Synonyms> (103)
N/A

>  <Target> (103)
EGFR

>  <Form> (103)
free base

>  <CAS> (103)
1214265-57-2

>  <URL> (103)
http://selleckchem.com/products/WZ8040.html

$$$$
XAV-939.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (104)
108

>  <Formula> (104)
C14H11F3N2OS

>  <MolWeight> (104)
312.3101496

>  <Cat> (104)
S1180

>  <Name> (104)
XAV-939

>  <Synonyms> (104)
NVP-XAV939

>  <Target> (104)
PARP,Wnt/beta-catenin

>  <Form> (104)
free base

>  <CAS> (104)
284028-89-3

>  <URL> (104)
http://selleckchem.com/products/XAV-939.html

$$$$
ENMD-2076.cdx
csChFnd80/02212513432D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (105)
109

>  <Formula> (105)
C21H25N7

>  <MolWeight> (105)
375.4701

>  <Cat> (105)
S1181

>  <Name> (105)
ENMD-2076

>  <Synonyms> (105)
N/A

>  <Target> (105)
Apoptosis related,Aurora Kinase,CSF-1R,FGFR,FLT3,PDGFR,Src,VEGFR

>  <Form> (105)
Tartaric Acid

>  <CAS> (105)
934353-76-1

>  <URL> (105)
http://selleckchem.com/products/enmd-2076.html

$$$$
Ritonavir.cdx
csChFnd80/02212513432D

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    4.8413    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6818    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8162    7.4441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8915    9.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1052    7.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2120    7.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 15  1  0  0  0  0
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 22 24  1  0  0  0  0
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 26 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
 24 33  1  6  0  0  0
 22 34  2  0  0  0  0
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 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
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M  END
>  <Mol_ID> (106)
111

>  <Formula> (106)
C37H48N6O5S2

>  <MolWeight> (106)
720.94422

>  <Cat> (106)
S1185

>  <Name> (106)
Ritonavir (ABT-538)

>  <Synonyms> (106)
ABT-538,A 84538, RTV, Norvir, Norvir Softgel

>  <Target> (106)
Apoptosis related,COVID-19,HIV Protease,P450 (e.g. CYP17)

>  <Form> (106)
free base

>  <CAS> (106)
155213-67-5

>  <URL> (106)
http://selleckchem.com/products/Ritonavir.html

$$$$
BIBR1532.cdx
csChFnd80/02212513432D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 15 17  1  0  0  0  0
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M  END
>  <Mol_ID> (107)
112

>  <Formula> (107)
C21H17NO3

>  <MolWeight> (107)
331.36458

>  <Cat> (107)
S1186

>  <Name> (107)
BIBR 1532

>  <Synonyms> (107)
N/A

>  <Target> (107)
Apoptosis related,Telomerase

>  <Form> (107)
free base

>  <CAS> (107)
321674-73-1

>  <URL> (107)
http://selleckchem.com/products/BIBR1532.html

$$$$
Aprepitant.cdx
csChFnd80/02212513432D

 37 40  0  0  0  0  0  0  0  0999 V2000
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 17 20  1  0  0  0  0
  9 14  1  6  0  0  0
 22 23  1  1  0  0  0
 21 22  1  0  0  0  0
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 24 29  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 28 30  1  0  0  0  0
 34 35  1  0  0  0  0
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 34 37  1  0  0  0  0
 26 34  1  0  0  0  0
 22 24  1  0  0  0  0
  8 21  1  6  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (108)
114

>  <Formula> (108)
C23H21F7N4O3

>  <MolWeight> (108)
534.4266624

>  <Cat> (108)
S1189

>  <Name> (108)
Aprepitant (MK-0869)

>  <Synonyms> (108)
MK-0869, L-754030, Emend

>  <Target> (108)
CSF-1R,HIV,Interleukins,Neurokinin Receptor,TNF-alpha

>  <Form> (108)
free base

>  <CAS> (108)
170729-80-3

>  <URL> (108)
http://selleckchem.com/products/Aprepitant.html

$$$$
Fulvestrant.cdx
csChFnd80/02212513432D

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 29 30  1  0  0  0  0
  7 21  1  6  0  0  0
 17 42  1  6  0  0  0
  8 43  1  1  0  0  0
  9 44  1  6  0  0  0
M  END
>  <Mol_ID> (109)
116

>  <Formula> (109)
C32H47F5O3S

>  <MolWeight> (109)
606.770796

>  <Cat> (109)
S1191

>  <Name> (109)
Fulvestrant (ICI-182780)

>  <Synonyms> (109)
ICI-182780, ZD 9238, ZM 182780

>  <Target> (109)
Apoptosis related,Autophagy,Estrogen/progestogen Receptor

>  <Form> (109)
free base

>  <CAS> (109)
129453-61-8

>  <URL> (109)
http://selleckchem.com/products/Fulvestrant.html

$$$$
Raltitrexed.cdx
csChFnd80/02212513432D

 32 34  0  0  0  0  0  0  0  0999 V2000
    4.9695    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    2.2152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485    0.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8095    4.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2965    3.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5965    4.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2965    5.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6965    5.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3965    4.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6965    1.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8965    3.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1965    7.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 20 21  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
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 20 29  1  0  0  0  0
 24 29  2  0  0  0  0
 23 30  2  0  0  0  0
 21 31  1  0  0  0  0
 19 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 16 18  1  0  0  0  0
 11 13  1  0  0  0  0
 10 11  1  0  0  0  0
  2 10  1  6  0  0  0
M  END
>  <Mol_ID> (110)
117

>  <Formula> (110)
C21H22N4O6S

>  <MolWeight> (110)
458.48758

>  <Cat> (110)
S1192

>  <Name> (110)
Raltitrexed

>  <Synonyms> (110)
ZD-1694, ICI-D1694, D1694

>  <Target> (110)
DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (110)
free base

>  <CAS> (110)
112887-68-0

>  <URL> (110)
http://selleckchem.com/products/Raltitrexed.html

$$$$
S119401 CUDC-101.cdx
csChFnd80/02212513432D

 32 34  0  0  0  0  0  0  0  0999 V2000
   14.5113    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7818    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  3  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (111)
118

>  <Formula> (111)
C24H26N4O4

>  <MolWeight> (111)
434.48764

>  <Cat> (111)
S1194

>  <Name> (111)
CUDC-101

>  <Synonyms> (111)
N/A

>  <Target> (111)
EGFR,HDAC,HER2

>  <Form> (111)
free base

>  <CAS> (111)
1012054-59-9

>  <URL> (111)
http://selleckchem.com/products/CUDC-101.html

$$$$
Exemestane.cdx
csChFnd80/02212513432D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6061    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6061    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    7.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
  1 20  2  0  0  0  0
 12 21  2  0  0  0  0
  6 22  2  0  0  0  0
 17 23  1  6  0  0  0
  8 24  1  1  0  0  0
  9 25  1  6  0  0  0
M  END
>  <Mol_ID> (112)
119

>  <Formula> (112)
C20H24O2

>  <MolWeight> (112)
296.40336

>  <Cat> (112)
S1196

>  <Name> (112)
Exemestane (FCE 24304)

>  <Synonyms> (112)
Aromasin,FCE24304, PNU155971,EXE

>  <Target> (112)
Aromatase

>  <Form> (112)
free base

>  <CAS> (112)
107868-30-4

>  <URL> (112)
http://selleckchem.com/products/Exemestane.html

$$$$
Cladribine.cdx
csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.7109    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0382    1.5690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0281    0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2755    1.2147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0565    2.5974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6737    2.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0430    3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3906    3.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5186    0.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 14 19  1  1  0  0  0
 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (113)
120

>  <Formula> (113)
C10H12ClN5O3

>  <MolWeight> (113)
285.68698

>  <Cat> (113)
S1199

>  <Name> (113)
Cladribine (RWJ 26251)

>  <Synonyms> (113)
Leustatin,2-CdA,2-Chloro-2¡ä-deoxyadenosine,CldAdo,Jk 6251,NSC 105014,RWJ 26251

>  <Target> (113)
Adenosine Deaminase,DNA/RNA Synthesis

>  <Form> (113)
free base

>  <CAS> (113)
4291-63-8

>  <URL> (113)
http://selleckchem.com/products/Cladribine.html

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/02212513432D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2124    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8601    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9786    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2856    1.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6916    4.5047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726    5.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    6.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    5.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    6.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    6.7655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  4  8  1  6  0  0  0
  1  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (114)
121

>  <Formula> (114)
C8H12N4O4

>  <MolWeight> (114)
228.20528

>  <Cat> (114)
S1200

>  <Name> (114)
Decitabine (NSC 127716)

>  <Synonyms> (114)
Deoxycytidine, Dacogen, 5-aza-2'-deoxycytidine, 5-AZA-dC, 5-aza-CdR,NSC 127716

>  <Target> (114)
Apoptosis related,DNA Methyltransferase,Nucleoside Analog/Antimetabolite

>  <Form> (114)
free base

>  <CAS> (114)
2353-33-5

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

$$$$
Dutasteride.cdx
csChFnd80/02212513432D

 41 45  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    7.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9000    9.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3326   10.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958   11.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264   11.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938   10.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292    9.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    9.4111    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    8.4212    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8668   11.1258    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6973   10.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0496   11.2981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349   12.2880    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0596    9.5835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 17 19  1  1  0  0  0
 12 36  1  1  0  0  0
  9 37  1  1  0  0  0
  5 38  1  1  0  0  0
  4 39  1  6  0  0  0
 10 40  1  6  0  0  0
 11 41  1  6  0  0  0
M  END
>  <Mol_ID> (115)
122

>  <Formula> (115)
C27H30F6N2O2

>  <MolWeight> (115)
528.5297192

>  <Cat> (115)
S1202

>  <Name> (115)
Dutasteride

>  <Synonyms> (115)
GI198745, GG-745

>  <Target> (115)
5-alpha Reductase

>  <Form> (115)
free base

>  <CAS> (115)
164656-23-9

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

$$$$
AV-951.cdx
csChFnd80/02212513432D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.3854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    4.8371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2781    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3708    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7632    2.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0543    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8418    4.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8014    3.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3288    4.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    6.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    3.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 16 19  1  0  0  0  0
  8 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  8  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
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 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (116)
123

>  <Formula> (116)
C22H19ClN4O5

>  <MolWeight> (116)
454.86306

>  <Cat> (116)
S1207

>  <Name> (116)
Tivozanib (AV-951)

>  <Synonyms> (116)
KRN-951

>  <Target> (116)
c-Kit,PDGFR,VEGFR

>  <Form> (116)
free base

>  <CAS> (116)
475108-18-0

>  <URL> (116)
http://selleckchem.com/products/AV-951.html

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/02212513432D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    3.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (117)
124

>  <Formula> (117)
C27H30ClNO11

>  <MolWeight> (117)
579.9802

>  <Cat> (117)
S1208

>  <Name> (117)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (117)
NSC 123127, DOX, Doxorubicin hydrochloride, Hydroxydaunorubicin HCl,Adriamycin HCl

>  <Target> (117)
ADC Cytotoxin,AMPK,Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,HIV,Mitophagy,Topoisomerase

>  <Form> (117)
Hydrochloride

>  <CAS> (117)
25316-40-9

>  <URL> (117)
http://selleckchem.com/products/Adriamycin.html

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/02212513432D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5  6  1  0  0  0  0
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  3  8  2  0  0  0  0
  1  9  2  0  0  0  0
M  END
>  <Mol_ID> (118)
125

>  <Formula> (118)
C4H3FN2O2

>  <MolWeight> (118)
130.0772232

>  <Cat> (118)
S1209

>  <Name> (118)
Fluorouracil (5-Fluorouracil, 5-FU)

>  <Synonyms> (118)
NSC 19893,5-Fluorouracil, 5-FU

>  <Target> (118)
Apoptosis related,DNA/RNA Synthesis,HIV,Nucleoside Analog/Antimetabolite,Thymidylate Synthase

>  <Form> (118)
free base

>  <CAS> (118)
51-21-8

>  <URL> (118)
http://selleckchem.com/products/Adrucil(Fluorouracil).html

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/02212513432D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7870    4.9122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9994    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2119    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    2.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6367    4.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9994    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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 20 15  1  0  0  0  0
 14 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  2  0  0  0  0
 24 29  1  6  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (119)
126

>  <Formula> (119)
C20H22N8O5

>  <MolWeight> (119)
454.43928

>  <Cat> (119)
S1210

>  <Name> (119)
Methotrexate (CL-14377)

>  <Synonyms> (119)
NCI-C04671, Amethopterin, CL14377, WR19039, abitrexate

>  <Target> (119)
ADC Cytotoxin,DHFR

>  <Form> (119)
free base

>  <CAS> (119)
59-05-2

>  <URL> (119)
http://selleckchem.com/products/Abitrexate.html

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/02212513432D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    3.7659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    6.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5449    6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9449    6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6449    7.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0449    7.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9449    8.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0518    7.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6006    0.9058    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <Mol_ID> (120)
127

>  <Formula> (120)
C16H22Cl3N3O2

>  <MolWeight> (120)
394.72378

>  <Cat> (120)
S1212

>  <Name> (120)
Bendamustine (SDX105) HCl

>  <Synonyms> (120)
Cytostasane HCl

>  <Target> (120)
DNA/RNA Synthesis

>  <Form> (120)
Hydrochloride

>  <CAS> (120)
3543-75-7

>  <URL> (120)
http://selleckchem.com/products/Bendamustine-Hydrochloride.html

$$$$
Arranon (Nelarabine).cdx
csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4598    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251    4.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    5.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    4.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8640    2.8667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2563    3.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5474    4.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3349    5.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8263    4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640    1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 13  7  1  6  0  0  0
 16 18  1  6  0  0  0
 14 19  1  6  0  0  0
 15 20  1  1  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (121)
128

>  <Formula> (121)
C11H15N5O5

>  <MolWeight> (121)
297.2673

>  <Cat> (121)
S1213

>  <Name> (121)
Nelarabine

>  <Synonyms> (121)
506U78,Arranon

>  <Target> (121)
DNA/RNA Synthesis

>  <Form> (121)
free base

>  <CAS> (121)
121032-29-9

>  <URL> (121)
http://selleckchem.com/products/Arranon.html

$$$$
Clofarabine.cdx
csChFnd80/02212513432D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  6 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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 12  7  1  6  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (122)
129

>  <Formula> (122)
C10H11ClFN5O3

>  <MolWeight> (122)
303.6774432

>  <Cat> (122)
S1218

>  <Name> (122)
Clofarabine

>  <Synonyms> (122)
Clolar

>  <Target> (122)
Apoptosis related,Autophagy,DNA/RNA Synthesis,RNR

>  <Form> (122)
free base

>  <CAS> (122)
123318-82-1

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

$$$$
OSI-930.cdx
csChFnd80/02212513432D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7321    7.7527    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (123)
130

>  <Formula> (123)
C22H16F3N3O2S

>  <MolWeight> (123)
443.4415496

>  <Cat> (123)
S1220

>  <Name> (123)
OSI-930

>  <Synonyms> (123)
N/A

>  <Target> (123)
c-Kit,CSF-1R,VEGFR

>  <Form> (123)
free base

>  <CAS> (123)
728033-96-3

>  <URL> (123)
http://selleckchem.com/products/OSI-930.html

$$$$
Dexrazoxane Hydrochloride.cdx
csChFnd80/02212513432D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469    1.0271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 10 17  1  6  0  0  0
 15 18  2  0  0  0  0
 13 19  2  0  0  0  0
M  END
>  <Mol_ID> (124)
131

>  <Formula> (124)
C11H17ClN4O4

>  <MolWeight> (124)
304.73008

>  <Cat> (124)
S1222

>  <Name> (124)
Dexrazoxane HCl (ICRF-187)

>  <Synonyms> (124)
ADR-529,Totect, ICRF-187, Zinecard, Cardioxane

>  <Target> (124)
Topoisomerase

>  <Form> (124)
Hydrochloride

>  <CAS> (124)
149003-01-0

>  <URL> (124)
http://selleckchem.com/products/Dexrazoxane-Hydrochloride.html

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/02212513432D

 41 44  0  0  0  0  0  0  0  0999 V2000
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    3.6373    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1816    7.6409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5439    8.9932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5540    9.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.8494    9.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9151   11.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8915    9.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1681    6.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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 10  5  1  0  0  0  0
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 18  9  1  0  0  0  0
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 24 17  1  0  0  0  0
 22 25  1  0  0  0  0
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 36 31  1  0  0  0  0
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 33 40  1  1  0  0  0
M  END
>  <Mol_ID> (125)
132

>  <Formula> (125)
C27H30ClNO11

>  <MolWeight> (125)
579.9802

>  <Cat> (125)
S1223

>  <Name> (125)
Epirubicin (IMI 28) HCl

>  <Synonyms> (125)
Ellence, Pharmorubicin, Epirubicin Ebewe,IMI 28, NSC?256942, 4'-epidoxorubicin,Epirubicin hydrochloride

>  <Target> (125)
Apoptosis related,Topoisomerase

>  <Form> (125)
Hydrochloride

>  <CAS> (125)
56390-09-1

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

$$$$
Etoposide.cdx
csChFnd80/02212513432D

 47 53  0  0  0  0  0  0  0  0999 V2000
    6.0538    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.6911    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (126)
133

>  <Formula> (126)
C29H32O13

>  <MolWeight> (126)
588.55658

>  <Cat> (126)
S1225

>  <Name> (126)
Etoposide?(VP-16)

>  <Synonyms> (126)
VP-16213,Vepesid,VP-16

>  <Target> (126)
Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,Mitophagy,Topoisomerase

>  <Form> (126)
free base

>  <CAS> (126)
33419-42-0

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

$$$$
KU-0063794.cdx
csChFnd80/02212513432D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 25 26  2  0  0  0  0
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 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (127)
134

>  <Formula> (127)
C25H31N5O4

>  <MolWeight> (127)
465.54474

>  <Cat> (127)
S1226

>  <Name> (127)
KU-0063794

>  <Synonyms> (127)
N/A

>  <Target> (127)
mTOR

>  <Form> (127)
free base

>  <CAS> (127)
938440-64-3

>  <URL> (127)
http://selleckchem.com/products/KU-0063794.html

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/02212513432D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.3951    3.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 28  1  0  0  0  0
 12 34  2  0  0  0  0
M  END
>  <Mol_ID> (128)
135

>  <Formula> (128)
C28H28ClNO4S

>  <MolWeight> (128)
510.04422

>  <Cat> (128)
S1227

>  <Name> (128)
Raloxifene HCl

>  <Synonyms> (128)
LY156758 (Keoxifene) HCl

>  <Target> (128)
Estrogen/progestogen Receptor

>  <Form> (128)
Hydrochloride

>  <CAS> (128)
82640-04-8

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

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/02212513432D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  2 11  1  0  0  0  0
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 12  7  1  6  0  0  0
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 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (129)
136

>  <Formula> (129)
C10H13FN5O7P

>  <MolWeight> (129)
365.2116842

>  <Cat> (129)
S1229

>  <Name> (129)
Fludarabine Phosphate

>  <Synonyms> (129)
F-ara-A (NSC 312887) Phosphate

>  <Target> (129)
DNA/RNA Synthesis

>  <Form> (129)
Phosphate

>  <CAS> (129)
75607-67-9

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

$$$$
Topotecan.cdx
csChFnd80/02212513432D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 24 29  1  6  0  0  0
 29 30  1  0  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (130)
137

>  <Formula> (130)
C23H24ClN3O5

>  <MolWeight> (130)
457.90676

>  <Cat> (130)
S1231

>  <Name> (130)
Topotecan (NSC609699) HCl

>  <Synonyms> (130)
Nogitecan HCl, SKFS 104864A,Hycamtin, NSC 609699

>  <Target> (130)
Apoptosis related,Autophagy,Topoisomerase

>  <Form> (130)
Hydrochloride

>  <CAS> (130)
119413-54-6

>  <URL> (130)
http://selleckchem.com/products/Topotecan-Hydrochloride.html

$$$$
2-Methoxyestradiol.cdx
csChFnd80/02212513432D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5101    5.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
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  9 22  1  1  0  0  0
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 17 24  1  1  0  0  0
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M  END
>  <Mol_ID> (131)
138

>  <Formula> (131)
C19H26O3

>  <MolWeight> (131)
302.40794

>  <Cat> (131)
S1233

>  <Name> (131)
2-Methoxyestradiol (2-MeOE2)

>  <Synonyms> (131)
NSC 659853, 2-ME2

>  <Target> (131)
Apoptosis related,Autophagy,HIF,Microtubule Associated

>  <Form> (131)
free base

>  <CAS> (131)
362-07-2

>  <URL> (131)
http://selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/02212513432D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  2  0  0  0  0
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 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (132)
140

>  <Formula> (132)
C6H6N6O2

>  <MolWeight> (132)
194.15084

>  <Cat> (132)
S1237

>  <Name> (132)
Temozolomide (CCRG 81045)

>  <Synonyms> (132)
NSC 362856,TMZ,CCRG 81045,Methazolastone,Temodar,Temodal

>  <Target> (132)
Apoptosis related,Autophagy,DNA/RNA Synthesis

>  <Form> (132)
free base

>  <CAS> (132)
85622-93-1

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

$$$$
Agomelatine.cdx
csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 11 16  1  0  0  0  0
 17 18  1  0  0  0  0
 14 17  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <Mol_ID> (133)
141

>  <Formula> (133)
C15H17NO2

>  <MolWeight> (133)
243.30098

>  <Cat> (133)
S1243

>  <Name> (133)
Agomelatine (S20098)

>  <Synonyms> (133)
Valdoxan, Melitor, Thymanax,S20098

>  <Target> (133)
5-HT Receptor

>  <Form> (133)
free base

>  <CAS> (133)
138112-76-2

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

$$$$
MP-470.cdx
csChFnd80/02212513432D

 32 37  0  0  0  0  0  0  0  0999 V2000
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    0.0000    9.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7388   10.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   11.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    8.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1388   10.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1350    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  9  1  0  0  0  0
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 17 20  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
>  <Mol_ID> (134)
142

>  <Formula> (134)
C23H21N5O3S

>  <MolWeight> (134)
447.50954

>  <Cat> (134)
S1244

>  <Name> (134)
Amuvatinib (MP-470)

>  <Synonyms> (134)
HPK 56

>  <Target> (134)
Apoptosis related,c-Kit,c-Met,c-RET,FLT3,PDGFR,RAD51

>  <Form> (134)
free base

>  <CAS> (134)
850879-09-3

>  <URL> (134)
http://selleckchem.com/products/MP-470.html

$$$$
leflunomide.cdx
csChFnd80/02212513432D

 19 20  0  0  0  0  0  0  0  0999 V2000
    5.8404    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4735    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4240    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (135)
143

>  <Formula> (135)
C12H9F3N2O2

>  <MolWeight> (135)
270.2072696

>  <Cat> (135)
S1247

>  <Name> (135)
Leflunomide (HWA486)

>  <Synonyms> (135)
HWA486, RS-34821, SU101, Arava

>  <Target> (135)
AhR,Dehydrogenase

>  <Form> (135)
free base

>  <CAS> (135)
75706-12-6

>  <URL> (135)
http://selleckchem.com/products/Leflunomide.html

$$$$
JNJ-7706621.cdx
csChFnd80/02212513432D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (136)
144

>  <Formula> (136)
C15H12F2N6O3S

>  <MolWeight> (136)
394.3559864

>  <Cat> (136)
S1249

>  <Name> (136)
JNJ-7706621

>  <Synonyms> (136)
N/A

>  <Target> (136)
Aurora Kinase,CDK

>  <Form> (136)
free base

>  <CAS> (136)
443797-96-4

>  <URL> (136)
http://selleckchem.com/products/JNJ-7706621.html

$$$$
nepafenac.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (137)
147

>  <Formula> (137)
C15H14N2O2

>  <MolWeight> (137)
254.28386

>  <Cat> (137)
S1255

>  <Name> (137)
Nepafenac

>  <Synonyms> (137)
AHR 9434, AL 6515

>  <Target> (137)
COX

>  <Form> (137)
free base

>  <CAS> (137)
78281-72-8

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

$$$$
Posaconazole.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (138)
148

>  <Formula> (138)
C37H42F2N8O4

>  <MolWeight> (138)
700.7773864

>  <Cat> (138)
S1257

>  <Name> (138)
Posaconazole (SCH 56592)

>  <Synonyms> (138)
SCH 56592,POS,Noxafil

>  <Target> (138)
P450 (e.g. CYP17)

>  <Form> (138)
free base

>  <CAS> (138)
171228-49-2

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

$$$$
Ramelteon.cdx
csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (139)
150

>  <Formula> (139)
C16H21NO2

>  <MolWeight> (139)
259.34344

>  <Cat> (139)
S1259

>  <Name> (139)
Ramelteon

>  <Synonyms> (139)
TAK-375

>  <Target> (139)
MT Receptor

>  <Form> (139)
free base

>  <CAS> (139)
196597-26-9

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

$$$$
Cinacalcet Hydrochloride.cdx
csChFnd80/02212513432D

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   10.8825    5.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.6798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6228    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
 15 27  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (140)
152

>  <Formula> (140)
C22H23ClF3N

>  <MolWeight> (140)
393.8729296

>  <Cat> (140)
S1260

>  <Name> (140)
Cinacalcet (AMG-073) HCl

>  <Synonyms> (140)
Mimpara, Sensipar,AMG-073

>  <Target> (140)
CaSR

>  <Form> (140)
Hydrochloride

>  <CAS> (140)
364782-34-3

>  <URL> (140)
http://selleckchem.com/products/Cinacalcet-hydrochloride.html

$$$$
Celecoxib.cdx
csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.6789    4.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    4.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    4.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8914    6.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    6.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4707    4.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2791    7.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    6.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  7 25  2  0  0  0  0
  7 26  2  0  0  0  0
M  END
>  <Mol_ID> (141)
153

>  <Formula> (141)
C17H14F3N3O2S

>  <MolWeight> (141)
381.3721696

>  <Cat> (141)
S1261

>  <Name> (141)
Celecoxib?(SC 58635)

>  <Synonyms> (141)
Celebrex, Celebra,SC 58635

>  <Target> (141)
COX

>  <Form> (141)
free base

>  <CAS> (141)
169590-42-5

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

$$$$
BMS-708163.cdx
csChFnd80/02212513432D

 34 36  0  0  0  0  0  0  0  0999 V2000
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    5.0247    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6198    6.5761    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    8.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000   11.4688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   10.0688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 17 20  1  0  0  0  0
  2 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25  7  2  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 10 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (142)
154

>  <Formula> (142)
C20H17ClF4N4O4S

>  <MolWeight> (142)
520.8849928

>  <Cat> (142)
S1262

>  <Name> (142)
Avagacestat (BMS-708163)

>  <Synonyms> (142)
N/A

>  <Target> (142)
Beta Amyloid,Notch,Secretase

>  <Form> (142)
free base

>  <CAS> (142)
1146699-66-2

>  <URL> (142)
http://selleckchem.com/products/BMS-708163.html

$$$$
PD173074.cdx
csChFnd80/02212513432D

 38 40  0  0  0  0  0  0  0  0999 V2000
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    7.2704    5.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 11 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 11  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (143)
155

>  <Formula> (143)
C28H41N7O3

>  <MolWeight> (143)
523.67024

>  <Cat> (143)
S1264

>  <Name> (143)
PD173074

>  <Synonyms> (143)
N/A

>  <Target> (143)
Apoptosis related,FGFR,VEGFR

>  <Form> (143)
free base

>  <CAS> (143)
219580-11-7

>  <URL> (143)
http://selleckchem.com/products/PD-173074.html

$$$$
WYE-354.cdx
csChFnd80/02212513432D

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   14.4555    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (144)
156

>  <Formula> (144)
C24H29N7O5

>  <MolWeight> (144)
495.53096

>  <Cat> (144)
S1266

>  <Name> (144)
WYE-354

>  <Synonyms> (144)
N/A

>  <Target> (144)
mTOR

>  <Form> (144)
free base

>  <CAS> (144)
1062169-56-5

>  <URL> (144)
http://selleckchem.com/products/WYE-354.html

$$$$
PLX-4032.cdx
csChFnd80/02212513432D

 33 36  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5332    1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  1  0  0  0  0
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 15 10  1  0  0  0  0
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 31 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
>  <Mol_ID> (145)
157

>  <Formula> (145)
C23H18ClF2N3O3S

>  <MolWeight> (145)
489.9221264

>  <Cat> (145)
S1267

>  <Name> (145)
Vemurafenib (PLX4032)

>  <Synonyms> (145)
RG7204, RO5185426,PLX4032

>  <Target> (145)
Autophagy,Raf

>  <Form> (145)
free base

>  <CAS> (145)
918504-65-1

>  <URL> (145)
http://selleckchem.com/products/PLX-4032.html

$$$$
Adapalene.cdx
csChFnd80/02212513432D

 31 36  0  0  0  0  0  0  0  0999 V2000
    4.6230    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8355    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2561    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2561    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8935    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1059    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1059    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8935    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5223    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4148    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    5.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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 10 11  1  0  0  0  0
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 12  7  1  0  0  0  0
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 13 14  2  0  0  0  0
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 27 22  1  0  0  0  0
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 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
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 31 29  1  0  0  0  0
M  END
>  <Mol_ID> (146)
158

>  <Formula> (146)
C28H28O3

>  <MolWeight> (146)
412.52012

>  <Cat> (146)
S1276

>  <Name> (146)
Adapalene

>  <Synonyms> (146)
CD-271

>  <Target> (146)
Retinoid Receptor

>  <Form> (146)
free base

>  <CAS> (146)
106685-40-9

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

$$$$
Altretamine.cdx
csChFnd80/02212513432D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (147)
159

>  <Formula> (147)
C9H18N6

>  <MolWeight> (147)
210.27942

>  <Cat> (147)
S1278

>  <Name> (147)
Altretamine

>  <Synonyms> (147)
Hexamethylmelamine, NSC13875, ENT50852

>  <Target> (147)
DNA alkylator

>  <Form> (147)
free base

>  <CAS> (147)
645-05-6

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

$$$$
Amisulpride.cdx
csChFnd80/02212513432D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.5510    2.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386    3.3296    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    0.9335    2.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    4.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214    5.5371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1728    3.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (148)
160

>  <Formula> (148)
C17H27N3O4S

>  <MolWeight> (148)
369.47898

>  <Cat> (148)
S1280

>  <Name> (148)
Amisulpride

>  <Synonyms> (148)
DAN-2163

>  <Target> (148)
Dopamine Receptor

>  <Form> (148)
free base

>  <CAS> (148)
71675-85-9

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

$$$$
Aniracetam.cdx
csChFnd80/02212513432D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (149)
161

>  <Formula> (149)
C12H13NO3

>  <MolWeight> (149)
219.23652

>  <Cat> (149)
S1281

>  <Name> (149)
Aniracetam

>  <Synonyms> (149)
RO 13-5057

>  <Target> (149)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (149)
free base

>  <CAS> (149)
72432-10-1

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

$$$$
Asenapine maleate.cdx
csChFnd80/02212513432D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 15  6  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  4  1  0  0  0  0
  3 19  1  1  0  0  0
  4 20  1  6  0  0  0
 17 21  1  0  0  0  0
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 23 26  1  0  0  0  0
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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (150)
162

>  <Formula> (150)
C21H20ClNO5

>  <MolWeight> (150)
401.8402

>  <Cat> (150)
S1283

>  <Name> (150)
Asenapine maleate

>  <Synonyms> (150)
Org 5222

>  <Target> (150)
5-HT Receptor,Adrenergic Receptor

>  <Form> (150)
Maleate

>  <CAS> (150)
85650-56-2

>  <URL> (150)
http://selleckchem.com/products/Asenapine.html

$$$$
Benazepril hydrochloride.cdx
csChFnd80/02212513432D

 32 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (151)
163

>  <Formula> (151)
C24H29ClN2O5

>  <MolWeight> (151)
460.95046

>  <Cat> (151)
S1284

>  <Name> (151)
Benazepril HCl

>  <Synonyms> (151)
CGS 14824A HCl

>  <Target> (151)
RAAS

>  <Form> (151)
Hydrochloride

>  <CAS> (151)
86541-74-4

>  <URL> (151)
http://selleckchem.com/products/Benazepril-hydrochloride.html

$$$$
Bumetanide.cdx
csChFnd80/02212513432D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (152)
165

>  <Formula> (152)
C17H20N2O5S

>  <MolWeight> (152)
364.4161

>  <Cat> (152)
S1287

>  <Name> (152)
Bumetanide

>  <Synonyms> (152)
N/A

>  <Target> (152)
NKCC

>  <Form> (152)
free base

>  <CAS> (152)
28395-03-1

>  <URL> (152)
http://selleckchem.com/products/Bumetanide.html

$$$$
Carmofur.cdx
csChFnd80/02212513432D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (153)
166

>  <Formula> (153)
C11H16FN3O3

>  <MolWeight> (153)
257.2614432

>  <Cat> (153)
S1289

>  <Name> (153)
Carmofur

>  <Synonyms> (153)
HCFU

>  <Target> (153)
COVID-19,DNA/RNA Synthesis

>  <Form> (153)
free base

>  <CAS> (153)
61422-45-5

>  <URL> (153)
http://selleckchem.com/products/Carmofur.html

$$$$
Celastrol.cdx
csChFnd80/02212513432D

 34 38  0  0  0  0  0  0  0  0999 V2000
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    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3928    9.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7928    9.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953   10.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  1 23  2  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
 10 26  1  1  0  0  0
 11 27  1  1  0  0  0
 18 28  1  1  0  0  0
 17 29  1  1  0  0  0
 21 30  1  1  0  0  0
 21 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 12 34  1  6  0  0  0
M  END
>  <Mol_ID> (154)
167

>  <Formula> (154)
C29H38O4

>  <MolWeight> (154)
450.60962

>  <Cat> (154)
S1290

>  <Name> (154)
Celastrol (NSC 70931)

>  <Synonyms> (154)
Tripterine

>  <Target> (154)
Apoptosis related,Autophagy,Mitophagy,Proteasome

>  <Form> (154)
free base

>  <CAS> (154)
34157-83-0

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

$$$$
CETIRIZINE DI HCL.cdx
csChFnd80/02212513432D

 29 29  0  0  0  0  0  0  0  0999 V2000
    9.6727    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6727    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0976    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0976    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6769    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6769    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4645    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2520    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2520    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4645    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0438    6.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3058    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5182    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5182    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3058    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7265    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9347    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1429    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3511    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5594    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7676    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5594    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6117    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2118    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  9  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (155)
168

>  <Formula> (155)
C21H27Cl3N2O3

>  <MolWeight> (155)
461.80968

>  <Cat> (155)
S1291

>  <Name> (155)
Cetirizine DiHCl

>  <Synonyms> (155)
Zyrtec, Reactine,UCB P071

>  <Target> (155)
Histamine Receptor

>  <Form> (155)
Dihydrochloride

>  <CAS> (155)
83881-52-1

>  <URL> (155)
http://selleckchem.com/products/Cetirizine-Dihydrochloride.html

$$$$
DIETHYLSTILBESTROL (diethylstilbestrol).cdx
csChFnd80/02212513432D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (156)
170

>  <Formula> (156)
C18H20O2

>  <MolWeight> (156)
268.3502

>  <Cat> (156)
S1859

>  <Name> (156)
Diethylstilbestrol

>  <Synonyms> (156)
Stilbestrol

>  <Target> (156)
Estrogen/progestogen Receptor

>  <Form> (156)
free base

>  <CAS> (156)
56-53-1

>  <URL> (156)
http://selleckchem.com/products/Diethylstilbestrol(Stilbestrol).html

$$$$
Dapoxetine hydrochloride.cdx
csChFnd80/02212513432D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.8287    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    5.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    7.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    9.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    8.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (157)
173

>  <Formula> (157)
C21H24ClNO

>  <MolWeight> (157)
341.87436

>  <Cat> (157)
S1869

>  <Name> (157)
Dapoxetine HCl

>  <Synonyms> (157)
LY-210448

>  <Target> (157)
5-HT Receptor,Serotonin Transporter

>  <Form> (157)
Hydrochloride

>  <CAS> (157)
129938-20-1

>  <URL> (157)
http://selleckchem.com/products/Dapoxetine-hydrochloride(Priligy).html

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7233    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.3257    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    3.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3638    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  2  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <Mol_ID> (158)
174

>  <Formula> (158)
C10H8Cl3N3O

>  <MolWeight> (158)
292.54902

>  <Cat> (158)
S3172

>  <Name> (158)
Anagrelide HCl

>  <Synonyms> (158)
BL-4162A,BMY 26538-01

>  <Target> (158)
PDE

>  <Form> (158)
Hydrochloride

>  <CAS> (158)
58579-51-4

>  <URL> (158)
http://selleckchem.com/products/anagrelide-hydrochloride.html

$$$$
Antipyrine.cdx
csChFnd80/02212513432D

 14 15  0  0  0  0  0  0  0  0999 V2000
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    5.0716    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (159)
175

>  <Formula> (159)
C11H12N2O

>  <MolWeight> (159)
188.22578

>  <Cat> (159)
S3173

>  <Name> (159)
Antipyrine

>  <Synonyms> (159)
Phenazone,Phenazon

>  <Target> (159)
COX

>  <Form> (159)
free base

>  <CAS> (159)
60-80-0

>  <URL> (159)
http://selleckchem.com/products/antipyrine.html

$$$$
Deflazacort.cdx
csChFnd80/02212513432D

 36 40  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
  5 23  1  1  0  0  0
 14 24  1  1  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 16 27  1  1  0  0  0
 17 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 28 34  2  0  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (160)
177

>  <Formula> (160)
C25H31NO6

>  <MolWeight> (160)
441.51674

>  <Cat> (160)
S1888

>  <Name> (160)
Deflazacort

>  <Synonyms> (160)
MDL 458

>  <Target> (160)
Glucocorticoid Receptor

>  <Form> (160)
free base

>  <CAS> (160)
14484-47-0

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

$$$$
Nizatidine.cdx
csChFnd80/02212513432D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0614    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    1.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 17 18  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (161)
178

>  <Formula> (161)
C12H21N5O2S2

>  <MolWeight> (161)
331.45744

>  <Cat> (161)
S1890

>  <Name> (161)
Nizatidine

>  <Synonyms> (161)
N/A

>  <Target> (161)
Histamine Receptor

>  <Form> (161)
free base

>  <CAS> (161)
76963-41-2

>  <URL> (161)
http://selleckchem.com/products/Nizatidine(Axid).html

$$$$
VALSARTAN (valsartan).cdx
csChFnd80/02212513432D

 33 35  0  0  0  0  0  0  0  0999 V2000
    6.0411    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (162)
181

>  <Formula> (162)
C24H29N5O3

>  <MolWeight> (162)
435.51876

>  <Cat> (162)
S1894

>  <Name> (162)
Valsartan (CGP-48933)

>  <Synonyms> (162)
CGP-48933

>  <Target> (162)
Angiotensin Receptor

>  <Form> (162)
free base

>  <CAS> (162)
137862-53-4

>  <URL> (162)
http://selleckchem.com/products/Valsartan(Diovan).html

$$$$

csChFnd80/02212513432D

 36 39  0  0  0  0  0  0  0  0999 V2000
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    9.6993    6.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    8.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117   10.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (163)
182

>  <Formula> (163)
C24H40N8O4

>  <MolWeight> (163)
504.6256

>  <Cat> (163)
S1895

>  <Name> (163)
Dipyridamole (NSC 515776)

>  <Synonyms> (163)
Persantine,NSC-515776

>  <Target> (163)
PDE

>  <Form> (163)
free base

>  <CAS> (163)
58-32-2

>  <URL> (163)
http://selleckchem.com/products/Dipyridamole(Permole,-Persantine).html

$$$$
Hydroxyurea.cdx
csChFnd80/02212513432D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Mol_ID> (164)
183

>  <Formula> (164)
CH4N2O2

>  <MolWeight> (164)
76.05466

>  <Cat> (164)
S1896

>  <Name> (164)
Hydroxyurea (NSC-32065)

>  <Synonyms> (164)
NCI-C04831, Hydroxycarbamide,NSC-32065

>  <Target> (164)
Apoptosis related,Autophagy,DNA/RNA Synthesis,HIV

>  <Form> (164)
free base

>  <CAS> (164)
127-07-1

>  <URL> (164)
http://selleckchem.com/products/Hydroxyurea(Cytodrox).html

$$$$
Nicotinamide.cdx
csChFnd80/02212513432D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (165)
186

>  <Formula> (165)
C6H6N2O

>  <MolWeight> (165)
122.12464

>  <Cat> (165)
S1899

>  <Name> (165)
Nicotinamide (NSC 13128)

>  <Synonyms> (165)
Niacinamide, Vitamin PP, Nicotinic acid amide, Vitamin B3, NSC 27452,NSC 13128

>  <Target> (165)
Sirtuin

>  <Form> (165)
free base

>  <CAS> (165)
98-92-0

>  <URL> (165)
http://selleckchem.com/products/Nicotinamide(Niacinamide).html

$$$$
ARTHROTEC (diclofenac sodium).cdx
csChFnd80/02212513432D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0125    3.3493    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (166)
188

>  <Formula> (166)
C14H10Cl2NNaO2

>  <MolWeight> (166)
318.13047

>  <Cat> (166)
S1903

>  <Name> (166)
Diclofenac Sodium

>  <Synonyms> (166)
GP 45840

>  <Target> (166)
COX

>  <Form> (166)
Sodium Salt

>  <CAS> (166)
15307-79-6

>  <URL> (166)
http://selleckchem.com/products/Diclofenac-sodium.html

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/02212513432D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    5.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    5.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    3.5017    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2090    2.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.4353    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1072    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (167)
189

>  <Formula> (167)
C6H9N3O3

>  <MolWeight> (167)
171.15396

>  <Cat> (167)
S1907

>  <Name> (167)
Metronidazole

>  <Synonyms> (167)
N/A

>  <Target> (167)
Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis

>  <Form> (167)
free base

>  <CAS> (167)
443-48-1

>  <URL> (167)
http://selleckchem.com/products/Metronidazole(Flagyl).html

$$$$
Flutamide .cdx
csChFnd80/02212513432D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2049    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.5049    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (168)
190

>  <Formula> (168)
C11H11F3N2O3

>  <MolWeight> (168)
276.2118496

>  <Cat> (168)
S1908

>  <Name> (168)
Flutamide

>  <Synonyms> (168)
SCH-13521

>  <Target> (168)
Androgen Receptor

>  <Form> (168)
free base

>  <CAS> (168)
13311-84-7

>  <URL> (168)
http://selleckchem.com/products/Flutamide(Eulexin).html

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/02212513432D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    7.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    8.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    7.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3238    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1487    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5651    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7733    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9816    5.1330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1940    5.8330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.7733    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 28  1  1  0  0  0
 26 29  1  0  0  0  0
 26 31  2  0  0  0  0
M  END
>  <Mol_ID> (169)
191

>  <Formula> (169)
C24H25FNNaO4

>  <MolWeight> (169)
433.4477732

>  <Cat> (169)
S1909

>  <Name> (169)
Fluvastatin (XU-62-320) Sodium

>  <Synonyms> (169)
Vastin,XU-62-320

>  <Target> (169)
HMG-CoA Reductase

>  <Form> (169)
Sodium

>  <CAS> (169)
93957-55-2

>  <URL> (169)
http://selleckchem.com/products/Fluvastatin-Sodium(Lescol).html

$$$$
GANTANOL (sulfamethoxazole).cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    4.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (170)
192

>  <Formula> (170)
C10H11N3O3S

>  <MolWeight> (170)
253.27764

>  <Cat> (170)
S1915

>  <Name> (170)
Sulfamethoxazole

>  <Synonyms> (170)
Ro 4-2130

>  <Target> (170)
Antibiotics,Bacterial

>  <Form> (170)
free base

>  <CAS> (170)
723-46-6

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

$$$$
GANTRISIN (sulfisoxazole).cdx
csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (171)
193

>  <Formula> (171)
C11H13N3O3S

>  <MolWeight> (171)
267.30422

>  <Cat> (171)
S1916

>  <Name> (171)
Sulfisoxazole

>  <Synonyms> (171)
NU-445

>  <Target> (171)
Bacterial

>  <Form> (171)
free base

>  <CAS> (171)
127-69-5

>  <URL> (171)
http://selleckchem.com/products/Sulfisoxazole.html

$$$$

csChFnd80/02212513432D

 29 30  0  0  0  0  0  0  0  0999 V2000
    7.6370   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6370   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -4.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288   -9.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288  -11.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701  -11.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701   -9.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -3.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6908  -11.8829    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.6908  -13.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081  -11.8829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081  -13.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2065  -12.7676    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (172)
194

>  <Formula> (172)
C25H30ClN3

>  <MolWeight> (172)
407.9788

>  <Cat> (172)
S1917

>  <Name> (172)
Crystal Violet

>  <Synonyms> (172)
Gentian Violet

>  <Target> (172)
Dyes

>  <Form> (172)
quaternary-N chloride salt

>  <CAS> (172)
548-62-9

>  <URL> (172)
http://selleckchem.com/products/Crystal-violet.html

$$$$
HALDOL (haloperidol).cdx
csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1991    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5991    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5991    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1991    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6942    1.3523    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (173)
195

>  <Formula> (173)
C21H23ClFNO2

>  <MolWeight> (173)
375.8642232

>  <Cat> (173)
S1920

>  <Name> (173)
Haloperidol

>  <Synonyms> (173)
N/A

>  <Target> (173)
Dopamine Receptor

>  <Form> (173)
free base

>  <CAS> (173)
52-86-8

>  <URL> (173)
http://selleckchem.com/products/Haloperidol(Haldol).html

$$$$
KENACORT (triamcinolone).cdx
csChFnd80/02212513432D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (174)
197

>  <Formula> (174)
C21H27FO6

>  <MolWeight> (174)
394.4338832

>  <Cat> (174)
S1933

>  <Name> (174)
Triamcinolone

>  <Synonyms> (174)
N/A

>  <Target> (174)
Glucocorticoid Receptor

>  <Form> (174)
free base

>  <CAS> (174)
124-94-7

>  <URL> (174)
http://selleckchem.com/products/Triamcinolone(Aristocort).html

$$$$
Azilsartan MedoxoMil.cdx
csChFnd80/02212513432D

 42 47  0  0  0  0  0  0  0  0999 V2000
   10.1373    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7046    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8720    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    3.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3679    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (175)
198

>  <Formula> (175)
C30H24N4O8

>  <MolWeight> (175)
568.53356

>  <Cat> (175)
S3057

>  <Name> (175)
Azilsartan Medoxomil

>  <Synonyms> (175)
TAK-491

>  <Target> (175)
Angiotensin Receptor

>  <Form> (175)
free base

>  <CAS> (175)
863031-21-4

>  <URL> (175)
http://selleckchem.com/products/azilsartan-medoxomil-tak-491.html

$$$$
Prucalopride.cdx
csChFnd80/02212513432D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
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  4  2  2  0  0  0  0
 10  2  1  0  0  0  0
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 11  3  2  0  0  0  0
 19  4  1  0  0  0  0
  6  4  1  0  0  0  0
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 13  6  1  0  0  0  0
 18  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9 17  1  0  0  0  0
 21  9  1  0  0  0  0
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 20 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
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 22 21  1  0  0  0  0
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 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (176)
200

>  <Formula> (176)
C18H26ClN3O3

>  <MolWeight> (176)
367.87034

>  <Cat> (176)
S2875

>  <Name> (176)
Prucalopride

>  <Synonyms> (176)
R-93877

>  <Target> (176)
5-HT Receptor

>  <Form> (176)
Free Base

>  <CAS> (176)
179474-81-8

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

$$$$
Cilostazol.cdx
csChFnd80/02212513432D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  2  0  0  0  0
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M  END
>  <Mol_ID> (177)
201

>  <Formula> (177)
C20H27N5O2

>  <MolWeight> (177)
369.46068

>  <Cat> (177)
S1294

>  <Name> (177)
Cilostazol (OPC-13013)

>  <Synonyms> (177)
Pletal,OPC-13013

>  <Target> (177)
PDE

>  <Form> (177)
free base

>  <CAS> (177)
73963-72-1

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

$$$$
Epothilone A.cdx
csChFnd80/02212513432D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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 18 20  2  0  0  0  0
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 22 23  2  0  0  0  0
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 25 21  2  0  0  0  0
 23 26  1  0  0  0  0
 14 27  2  0  0  0  0
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 11 29  1  1  0  0  0
 12 30  1  1  0  0  0
 15 31  2  0  0  0  0
 17 32  1  6  0  0  0
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 16 34  1  0  0  0  0
M  END
>  <Mol_ID> (178)
202

>  <Formula> (178)
C26H39NO6S

>  <MolWeight> (178)
493.65596

>  <Cat> (178)
S1297

>  <Name> (178)
Epothilone A

>  <Synonyms> (178)
N/A

>  <Target> (178)
Microtubule Associated

>  <Form> (178)
free base

>  <CAS> (178)
152044-53-6

>  <URL> (178)
http://selleckchem.com/products/Epothilone-A.html

$$$$
Floxuridine.cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4963    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7963    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1963    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9558    2.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    4.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    4.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    5.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3644    1.4536    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9456    4.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  6  1  0  0  0  0
 14 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
>  <Mol_ID> (179)
203

>  <Formula> (179)
C9H11FN2O5

>  <MolWeight> (179)
246.1924432

>  <Cat> (179)
S1299

>  <Name> (179)
Floxuridine (NSC 27640)

>  <Synonyms> (179)
Deoxyfluorouridine, FUDR,NSC 27640

>  <Target> (179)
Apoptosis related,CMV,DNA/RNA Synthesis

>  <Form> (179)
free base

>  <CAS> (179)
50-91-9

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

$$$$
Ftorafur.cdx
csChFnd80/02212513432D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    2.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4342    1.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    1.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
 10  3  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
>  <Mol_ID> (180)
204

>  <Formula> (180)
C8H9FN2O3

>  <MolWeight> (180)
200.1670632

>  <Cat> (180)
S1300

>  <Name> (180)
Tegafur (FT-207)

>  <Synonyms> (180)
NSC 148958,Fluorafur,FT-207

>  <Target> (180)
DNA/RNA Synthesis

>  <Form> (180)
free base

>  <CAS> (180)
17902-23-7

>  <URL> (180)
http://selleckchem.com/products/Ftorafur.html

$$$$
1.cdx
csChFnd80/02212513432D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.6927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.6927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1387    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3158    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387    5.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3244    9.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 18  1  0  0  0  0
 20 27  1  0  0  0  0
 23 28  1  6  0  0  0
M  END
>  <Mol_ID> (181)
205

>  <Formula> (181)
C18H16F2N4O2S

>  <MolWeight> (181)
390.4070464

>  <Cat> (181)
S2156

>  <Name> (181)
LY2886721

>  <Synonyms> (181)
N/A

>  <Target> (181)
BACE

>  <Form> (181)
free base

>  <CAS> (181)
1262036-50-9

>  <URL> (181)
http://selleckchem.com/products/LY-2886721.html

$$$$
Ifosfamide.cdx
csChFnd80/02212513432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  2  0  0  0  0
M  END
>  <Mol_ID> (182)
206

>  <Formula> (182)
C7H15Cl2N2O2P

>  <MolWeight> (182)
261.085961

>  <Cat> (182)
S1302

>  <Name> (182)
Ifosfamide (NSC109724)

>  <Synonyms> (182)
Mitoxana, Ifex,Isophosphamide,NSC109724

>  <Target> (182)
DNA alkylator,DNA/RNA Synthesis

>  <Form> (182)
free base

>  <CAS> (182)
3778-73-2

>  <URL> (182)
http://selleckchem.com/products/Ifosfamide.html

$$$$
Megestrol Acetate.cdx
csChFnd80/02212513432D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6970    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043    8.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    5.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153    4.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3288    3.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  7 19  1  0  0  0  0
  5 20  1  1  0  0  0
 10 21  1  6  0  0  0
  9 22  1  1  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (183)
207

>  <Formula> (183)
C24H32O4

>  <MolWeight> (183)
384.50848

>  <Cat> (183)
S1304

>  <Name> (183)
Megestrol Acetate

>  <Synonyms> (183)
BDH1298, SC10363

>  <Target> (183)
Androgen Receptor,Estrogen/progestogen Receptor

>  <Form> (183)
free base

>  <CAS> (183)
595-33-5

>  <URL> (183)
http://selleckchem.com/products/Megestrol-Acetate.html

$$$$
Mercaptopurine.cdx
csChFnd80/02212513432D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
>  <Mol_ID> (184)
208

>  <Formula> (184)
C5H4N4S

>  <MolWeight> (184)
152.17706

>  <Cat> (184)
S1305

>  <Name> (184)
Mercaptopurine (6-MP)

>  <Synonyms> (184)
6-MP

>  <Target> (184)
DNA/RNA Synthesis

>  <Form> (184)
free base

>  <CAS> (184)
50-44-2

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

$$$$
ki16425.cdx
csChFnd80/02212513432D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.8044    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (185)
209

>  <Formula> (185)
C23H23ClN2O5S

>  <MolWeight> (185)
474.95712

>  <Cat> (185)
S1315

>  <Name> (185)
Ki16425

>  <Synonyms> (185)
N/A

>  <Target> (185)
LPA Receptor

>  <Form> (185)
free base

>  <CAS> (185)
355025-24-0

>  <URL> (185)
http://selleckchem.com/products/Ki16425.html

$$$$
Alizarin.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (186)
210

>  <Formula> (186)
C14H8O4

>  <MolWeight> (186)
240.21092

>  <Cat> (186)
S2526

>  <Name> (186)
Alizarin

>  <Synonyms> (186)
Anthraquinonic

>  <Target> (186)
P450 (e.g. CYP17)

>  <Form> (186)
free base

>  <CAS> (186)
72-48-0

>  <URL> (186)
http://selleckchem.com/products/Alizarin.html

$$$$
Costunolide.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (187)
211

>  <Formula> (187)
C15H20O2

>  <MolWeight> (187)
232.3181

>  <Cat> (187)
S1319

>  <Name> (187)
Costunolide

>  <Synonyms> (187)
NSC 106404

>  <Target> (187)
Telomerase

>  <Form> (187)
free base

>  <CAS> (187)
553-21-9

>  <URL> (187)
http://selleckchem.com/products/Costunolide.html

$$$$
Dexamethasone.cdx
csChFnd80/02212513432D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (188)
212

>  <Formula> (188)
C22H29FO5

>  <MolWeight> (188)
392.4610632

>  <Cat> (188)
S1322

>  <Name> (188)
Dexamethasone (MK-125)

>  <Synonyms> (188)
NSC 34521, Hexadecadrol, Prednisolone F,MK-125

>  <Target> (188)
Autophagy,Complement System,COVID-19,Glucocorticoid Receptor,IL Receptor,Mitophagy

>  <Form> (188)
free base

>  <CAS> (188)
50-02-2

>  <URL> (188)
http://selleckchem.com/products/Dexamethasone.html

$$$$
Doxazosin mesylate.cdx
csChFnd80/02212513432D

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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 23  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (189)
213

>  <Formula> (189)
C24H29N5O8S

>  <MolWeight> (189)
547.58076

>  <Cat> (189)
S1324

>  <Name> (189)
Doxazosin Mesylate

>  <Synonyms> (189)
N/A

>  <Target> (189)
Adrenergic Receptor

>  <Form> (189)
Mesylate

>  <CAS> (189)
77883-43-3

>  <URL> (189)
http://selleckchem.com/products/Doxazosin-mesylate.html

$$$$
Etodolac.cdx
csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    2.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9874    3.4653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6874    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9874    5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0874    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7850    5.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7850    3.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  1  0  0  0
 13 17  1  6  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (190)
214

>  <Formula> (190)
C17H21NO3

>  <MolWeight> (190)
287.35354

>  <Cat> (190)
S1328

>  <Name> (190)
Etodolac

>  <Synonyms> (190)
AY-24236

>  <Target> (190)
COX

>  <Form> (190)
free base

>  <CAS> (190)
41340-25-4

>  <URL> (190)
http://selleckchem.com/products/Etodolac.html

$$$$
Fluconazole.cdx
csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1000    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    9.4777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    4.6364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    5.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4051    5.3364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6841    4.7670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6209    5.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209    7.0198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515    6.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (191)
215

>  <Formula> (191)
C13H12F2N6O

>  <MolWeight> (191)
306.2707864

>  <Cat> (191)
S1331

>  <Name> (191)
Fluconazole (UK 49858)

>  <Synonyms> (191)
Diflucan, Trican, Alfumet,UK 49858

>  <Target> (191)
Fungal,P450 (e.g. CYP17)

>  <Form> (191)
free base

>  <CAS> (191)
86386-73-4

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

$$$$
Flumazenil.cdx
csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    1.6717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    4.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8106    5.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895    6.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022    5.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9624    0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2001    5.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3927    4.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1958    3.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (192)
216

>  <Formula> (192)
C15H14FN3O3

>  <MolWeight> (192)
303.2883632

>  <Cat> (192)
S1332

>  <Name> (192)
Flumazenil (RO 15-1788)

>  <Synonyms> (192)
RO 15-1788

>  <Target> (192)
GABA Receptor

>  <Form> (192)
free base

>  <CAS> (192)
78755-81-4

>  <URL> (192)
http://selleckchem.com/products/Flumazenil.html

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/02212513432D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0453    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2232    2.7708    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 10  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (193)
217

>  <Formula> (193)
C17H19ClF3NO

>  <MolWeight> (193)
345.7870696

>  <Cat> (193)
S1333

>  <Name> (193)
Fluoxetine (Lilly 110140) HCl

>  <Synonyms> (193)
Prozac, Sarafem,LY-110140

>  <Target> (193)
5-HT Receptor

>  <Form> (193)
Hydrochloride

>  <CAS> (193)
56296-78-7

>  <URL> (193)
http://selleckchem.com/products/Fluoxetine-hydrochloride.html

$$$$
Flupirtine maleate.cdx
csChFnd80/02212513432D

 30 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (194)
218

>  <Formula> (194)
C19H21FN4O6

>  <MolWeight> (194)
420.3916432

>  <Cat> (194)
S1334

>  <Name> (194)
Flupirtine maleate

>  <Synonyms> (194)
N/A

>  <Target> (194)
DNA/RNA Synthesis

>  <Form> (194)
Maleate

>  <CAS> (194)
75507-68-5

>  <URL> (194)
http://selleckchem.com/products/Flupirtine-maleate.html

$$$$
Gatifloxacin.cdx
csChFnd80/02212513432D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 12  2  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 11  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (195)
219

>  <Formula> (195)
C19H22FN3O4

>  <MolWeight> (195)
375.3940832

>  <Cat> (195)
S1340

>  <Name> (195)
Gatifloxacin

>  <Synonyms> (195)
AM-1155, CG5501, BMS-206584

>  <Target> (195)
Topoisomerase

>  <Form> (195)
free base

>  <CAS> (195)
112811-59-3

>  <URL> (195)
http://selleckchem.com/products/Gatifloxacin.html

$$$$
Genistein.cdx
csChFnd80/02212513432D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
  5 20  1  0  0  0  0
M  END
>  <Mol_ID> (196)
220

>  <Formula> (196)
C15H10O5

>  <MolWeight> (196)
270.2369

>  <Cat> (196)
S1342

>  <Name> (196)
Genistein (NPI 031L)

>  <Synonyms> (196)
NPI 031L

>  <Target> (196)
EGFR,Topoisomerase

>  <Form> (196)
free base

>  <CAS> (196)
446-72-0

>  <URL> (196)
http://selleckchem.com/products/Genistein.html

$$$$
Ginkgolide B.cdx
csChFnd80/02212513432D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.2152    3.8048    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0028    4.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9624    3.5680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5318    2.2891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9241    2.4354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5700    3.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1366    1.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1770    2.6722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6075    3.9512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8986    5.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6862    6.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    5.0838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5693    2.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8604    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6479    4.8879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6133    7.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6233    8.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6379    5.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1393    4.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  4  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  1  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  1  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  6  0  0  0
  4 20  1  6  0  0  0
  3 21  1  6  0  0  0
  2 22  1  1  0  0  0
 14 23  1  6  0  0  0
 23 24  1  0  0  0  0
  5 24  1  6  0  0  0
 24 25  2  0  0  0  0
 10 26  1  6  0  0  0
 12 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 17 31  1  1  0  0  0
 16 32  2  0  0  0  0
M  END
>  <Mol_ID> (197)
221

>  <Formula> (197)
C20H24O10

>  <MolWeight> (197)
424.39856

>  <Cat> (197)
S1343

>  <Name> (197)
Ginkgolide B

>  <Synonyms> (197)
BN52021

>  <Target> (197)
PAFR

>  <Form> (197)
free base

>  <CAS> (197)
15291-77-7

>  <URL> (197)
http://selleckchem.com/products/Ginkgolide-B.html

$$$$
Glimepiride.cdx
csChFnd80/02212513432D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.5406    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7531    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7531    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1737    4.8951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3820    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7984    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0066    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2191    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4315    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4315    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2191    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0066    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6397    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1737    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1737    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0402    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 10  1  1  0  0  0
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 17 12  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  0  0  0  0
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 29 33  2  0  0  0  0
 23 34  2  0  0  0  0
M  END
>  <Mol_ID> (198)
222

>  <Formula> (198)
C24H34N4O5S

>  <MolWeight> (198)
490.61556

>  <Cat> (198)
S1344

>  <Name> (198)
Glimepiride

>  <Synonyms> (198)
HOE-490

>  <Target> (198)
Potassium Channel

>  <Form> (198)
free base

>  <CAS> (198)
93479-97-1

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

$$$$
TG100-115.cdx
csChFnd80/02212513432D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (199)
223

>  <Formula> (199)
C18H14N6O2

>  <MolWeight> (199)
346.34276

>  <Cat> (199)
S1352

>  <Name> (199)
TG100-115

>  <Synonyms> (199)
N/A

>  <Target> (199)
PI3K

>  <Form> (199)
free base

>  <CAS> (199)
677297-51-7

>  <URL> (199)
http://selleckchem.com/products/TG100-115.html

$$$$
Lansoprazole.cdx
csChFnd80/02212513432D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.7000    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    2.1000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.7322    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1529    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1529    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5735    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9900    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    3.8663    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8868    3.8663    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (200)
224

>  <Formula> (200)
C16H14F3N3O2S

>  <MolWeight> (200)
369.3614696

>  <Cat> (200)
S1354

>  <Name> (200)
Lansoprazole

>  <Synonyms> (200)
A-65006, AG-1749

>  <Target> (200)
ATPase,Proton Pump

>  <Form> (200)
free base

>  <CAS> (200)
103577-45-3

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

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/02212513432D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    4.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    8.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430   10.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701   11.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701   11.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972   10.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    8.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577    8.0358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    9.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808   10.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594   10.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    9.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    8.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2245    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6866    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  9  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 13  1  0  0  0  0
 19 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (201)
226

>  <Formula> (201)
C22H23ClN2O2

>  <MolWeight> (201)
382.88322

>  <Cat> (201)
S1358

>  <Name> (201)
Loratadine (SCH29851)

>  <Synonyms> (201)
Alavert,Claritin,SCH29851

>  <Target> (201)
Histamine Receptor

>  <Form> (201)
free base

>  <CAS> (201)
79794-75-5

>  <URL> (201)
http://selleckchem.com/products/Loratadine.html

$$$$
mgcd265.cdx
csChFnd80/02212513432D

 36 40  0  0  0  0  0  0  0  0999 V2000
   18.9275    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9275    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1399    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3524    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3524    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1399    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7193    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5110    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3028    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5110    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0946    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8863    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2533    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4657    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6781    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4657    2.7976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8326    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8326    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2575    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2575    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 29  1  0  0  0  0
M  END
>  <Mol_ID> (202)
227

>  <Formula> (202)
C26H20FN5O2S2

>  <MolWeight> (202)
517.5977032

>  <Cat> (202)
S1361

>  <Name> (202)
MGCD-265 analog

>  <Synonyms> (202)
N/A

>  <Target> (202)
c-Met,RON,Tie-2,VEGFR

>  <Form> (202)
free base

>  <CAS> (202)
875337-44-3

>  <URL> (202)
https://www.selleckchem.com/products/mgcd-265-analog.html

$$$$
ON-01910.cdx
csChFnd80/02212513432D

 32 32  0  0  0  0  0  0  0  0999 V2000
    6.0664    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   10.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8540    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   11.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    7.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    7.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    9.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (203)
228

>  <Formula> (203)
C21H24NNaO8S

>  <MolWeight> (203)
473.47193

>  <Cat> (203)
S1362

>  <Name> (203)
Rigosertib (ON-01910)

>  <Synonyms> (203)
N/A

>  <Target> (203)
Akt,Apoptosis related,PI3K,PLK

>  <Form> (203)
Sodium Salt

>  <CAS> (203)
1225497-78-8

>  <URL> (203)
http://selleckchem.com/products/ON-01910.html

$$$$
KI8751.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (204)
229

>  <Formula> (204)
C24H18F3N3O4

>  <MolWeight> (204)
469.4126296

>  <Cat> (204)
S1363

>  <Name> (204)
Ki8751

>  <Synonyms> (204)
N/A

>  <Target> (204)
c-Kit,PDGFR,VEGFR

>  <Form> (204)
free base

>  <CAS> (204)
228559-41-9

>  <URL> (204)
http://selleckchem.com/products/Ki8751.html

$$$$
EpothiloneB.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (205)
230

>  <Formula> (205)
C27H41NO6S

>  <MolWeight> (205)
507.68254

>  <Cat> (205)
S1364

>  <Name> (205)
Patupilone (Epothilone B)

>  <Synonyms> (205)
EPO906

>  <Target> (205)
Microtubule Associated

>  <Form> (205)
free base

>  <CAS> (205)
152044-54-7

>  <URL> (205)
http://selleckchem.com/products/Epothilone-B.html

$$$$
BMS707035.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (206)
232

>  <Formula> (206)
C17H19FN4O5S

>  <MolWeight> (206)
410.4199632

>  <Cat> (206)
S1366

>  <Name> (206)
BMS-707035

>  <Synonyms> (206)
N/A

>  <Target> (206)
Integrase

>  <Form> (206)
free base

>  <CAS> (206)
729607-74-3

>  <URL> (206)
http://selleckchem.com/products/BMS-707035.html

$$$$
Amonafide.cdx
csChFnd80/02212513432D

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 13  7  1  0  0  0  0
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 11 21  2  0  0  0  0
M  END
>  <Mol_ID> (207)
233

>  <Formula> (207)
C16H17N3O2

>  <MolWeight> (207)
283.32508

>  <Cat> (207)
S1367

>  <Name> (207)
Amonafide

>  <Synonyms> (207)
NSC308847,AS1413

>  <Target> (207)
Topoisomerase

>  <Form> (207)
free base

>  <CAS> (207)
69408-81-7

>  <URL> (207)
http://selleckchem.com/products/Amonafide.html

$$$$
Acitretin.cdx
csChFnd80/02212513432D

 24 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 11 13  2  0  0  0  0
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 15 17  1  0  0  0  0
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 17 19  2  0  0  0  0
  3 20  1  0  0  0  0
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 22 23  1  0  0  0  0
  6 24  1  0  0  0  0
M  END
>  <Mol_ID> (208)
234

>  <Formula> (208)
C21H26O3

>  <MolWeight> (208)
326.42934

>  <Cat> (208)
S1368

>  <Name> (208)
Acitretin

>  <Synonyms> (208)
Etretin, RO 10-1670

>  <Target> (208)
Retinoid Receptor

>  <Form> (208)
free base

>  <CAS> (208)
55079-83-9

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

$$$$
Gestodene.cdx
csChFnd80/02212513432D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  2 15  2  0  0  0  0
  5 16  1  1  0  0  0
 10 17  1  6  0  0  0
  9 18  1  1  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 11 22  1  6  0  0  0
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 24 25  3  0  0  0  0
 12 26  1  1  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (209)
235

>  <Formula> (209)
C21H26O2

>  <MolWeight> (209)
310.42994

>  <Cat> (209)
S1376

>  <Name> (209)
Gestodene

>  <Synonyms> (209)
SH B 331,WL 70

>  <Target> (209)
Estrogen/progestogen Receptor

>  <Form> (209)
free base

>  <CAS> (209)
60282-87-3

>  <URL> (209)
http://selleckchem.com/products/Gestodene.html

$$$$
Drospirenone.cdx
csChFnd80/02212513432D

 34 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 18  1  0  0  0  0
  2 24  2  0  0  0  0
 21 25  2  0  0  0  0
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 10 27  1  6  0  0  0
  8 28  1  6  0  0  0
 12 29  1  6  0  0  0
 16 30  1  6  0  0  0
 17 31  1  6  0  0  0
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M  END
>  <Mol_ID> (210)
236

>  <Formula> (210)
C24H30O3

>  <MolWeight> (210)
366.4932

>  <Cat> (210)
S1377

>  <Name> (210)
Drospirenone

>  <Synonyms> (210)
ZK 3059

>  <Target> (210)
Estrogen/progestogen Receptor

>  <Form> (210)
free base

>  <CAS> (210)
67392-87-4

>  <URL> (210)
http://selleckchem.com/products/Drospirenone.html

$$$$
Mosapride citrate.cdx
csChFnd80/02212513432D

 42 43  0  0  0  0  0  0  0  0999 V2000
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 31 41  2  0  0  0  0
 33 42  1  0  0  0  0
M  END
>  <Mol_ID> (211)
240

>  <Formula> (211)
C27H33ClFN3O10

>  <MolWeight> (211)
614.0164232

>  <Cat> (211)
S1385

>  <Name> (211)
Mosapride Citrate

>  <Synonyms> (211)
TAK-370, AS-4370, Gasmotin

>  <Target> (211)
5-HT Receptor

>  <Form> (211)
Citrate

>  <CAS> (211)
112885-42-4

>  <URL> (211)
http://selleckchem.com/products/Mosapride-citrate.html

$$$$
Nafamostat mesylate.cdx
csChFnd80/02212513432D

 36 36  0  0  0  0  0  0  0  0999 V2000
    6.2879    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2940    4.3844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5950    3.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5048    3.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3794    4.3844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804    3.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784    5.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5902    3.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686    5.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  2  0  0  0  0
M  END
>  <Mol_ID> (212)
241

>  <Formula> (212)
C21H25N5O8S2

>  <MolWeight> (212)
539.5819

>  <Cat> (212)
S1386

>  <Name> (212)
Nafamostat mesilate (FUT-175)

>  <Synonyms> (212)
Futhan, FUT-175

>  <Target> (212)
Apoptosis related,COVID-19,SARS-CoV,Serine Protease

>  <Form> (212)
Dimesylate

>  <CAS> (212)
82956-11-4

>  <URL> (212)
http://selleckchem.com/products/Nafamostat-mesylate.html

$$$$
Naftopidil.cdx
csChFnd80/02212513432D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.7470    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2348    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9324    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3275    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0275    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4275    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4275    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0275    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5227    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2227    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6227    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3227    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6227    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5251    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2227    6.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8893    3.0269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4893    3.0269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (213)
242

>  <Formula> (213)
C24H30Cl2N2O3

>  <MolWeight> (213)
465.4126

>  <Cat> (213)
S1387

>  <Name> (213)
Naftopidil DiHCl

>  <Synonyms> (213)
Flivas, KT-611, Avishot,BM-15275

>  <Target> (213)
Adrenergic Receptor

>  <Form> (213)
Dihydrochloride

>  <CAS> (213)
57149-08-3

>  <URL> (213)
http://selleckchem.com/products/Naftopidil-Dihydrochloride.html

$$$$
Omeprazole.cdx
csChFnd80/02212513432D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    5.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    2.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    4.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    3.6289    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    9.0884    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4836    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1836    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5836    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2836    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5836    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1836    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6787    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2811    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6763    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (214)
243

>  <Formula> (214)
C17H19N3O3S

>  <MolWeight> (214)
345.41606

>  <Cat> (214)
S1389

>  <Name> (214)
Omeprazole

>  <Synonyms> (214)
N/A

>  <Target> (214)
ATPase,Autophagy,Proton Pump

>  <Form> (214)
free base

>  <CAS> (214)
73590-58-6

>  <URL> (214)
http://selleckchem.com/products/Omeprazole.html

$$$$
Ondansetron hydrochloride.cdx
csChFnd80/02212513432D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    3.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    5.0174    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3258    4.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2856    6.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731    6.4378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6098    5.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8888    5.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5057    5.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3198    4.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006    2.1883    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 13 20  2  0  0  0  0
  7 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (215)
244

>  <Formula> (215)
C18H20ClN3O

>  <MolWeight> (215)
329.8239

>  <Cat> (215)
S1390

>  <Name> (215)
Ondansetron HCl

>  <Synonyms> (215)
Ondemet, Emeset, Emetron,GR 38032F,SN 307

>  <Target> (215)
5-HT Receptor

>  <Form> (215)
Hydrochloride

>  <CAS> (215)
99614-01-4

>  <URL> (215)
http://selleckchem.com/products/Ondansetron-hydrochloride.html

$$$$
Pizotifen malate.cdx
csChFnd80/02212513432D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.0330    5.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541    7.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    8.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    8.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    7.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298    6.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    5.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    5.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801    6.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8352    7.8884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805    3.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2259    3.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2259    2.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0177    4.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4383    4.6484    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6466    3.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    4.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    6.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0630    3.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4383    6.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  3  1  0  0  0  0
  1 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 30  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (216)
246

>  <Formula> (216)
C23H27NO5S

>  <MolWeight> (216)
429.52918

>  <Cat> (216)
S1394

>  <Name> (216)
Pizotifen Malate

>  <Synonyms> (216)
Sandomigran, pizotyline,BC-105

>  <Target> (216)
5-HT Receptor

>  <Form> (216)
Malate

>  <CAS> (216)
5189-11-7

>  <URL> (216)
http://selleckchem.com/products/Pizotifen-malate.html

$$$$
resveratrol.cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.3476    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    4.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    3.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7339    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4486    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4385    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0762    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7239    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627    4.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (217)
247

>  <Formula> (217)
C14H12O3

>  <MolWeight> (217)
228.24328

>  <Cat> (217)
S1396

>  <Name> (217)
Resveratrol (SRT501)

>  <Synonyms> (217)
trans-Resveratrol,SRT501

>  <Target> (217)
AMPK,Apoptosis related,Autophagy,COX,ERK,I¦ÊB/IKK,JNK,Lipoxygenase,Mitophagy,Sirtuin,Src,STAT

>  <Form> (217)
free base

>  <CAS> (217)
501-36-0

>  <URL> (217)
http://selleckchem.com/products/Resveratrol.html

$$$$
Rocuronium bromide.cdx
csChFnd80/02212513432D

 43 47  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0268    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2448    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4579    6.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5243    7.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9555    9.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1597    7.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0677    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3992    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3992    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0677    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6114    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    1.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    0.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5368    6.5177    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 17 12  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  1  1  0  0  0
 12 20  1  1  0  0  0
  9 21  1  1  0  0  0
  5 22  1  1  0  0  0
  1 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
  2 29  1  6  0  0  0
  4 30  1  6  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 19 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 39 18  1  0  0  0  0
 18 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
>  <Mol_ID> (218)
248

>  <Formula> (218)
C32H53BrN2O4

>  <MolWeight> (218)
609.67822

>  <Cat> (218)
S1397

>  <Name> (218)
Rocuronium Bromide

>  <Synonyms> (218)
ORG 9426

>  <Target> (218)
AChR

>  <Form> (218)
Bromide

>  <CAS> (218)
119302-91-9

>  <URL> (218)
http://selleckchem.com/products/Rocuronium-bromide.html

$$$$
Tenofovir(PMPA).cdx
csChFnd80/02212513432D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.7764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    1.3269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4857    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 19  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (219)
250

>  <Formula> (219)
C9H14N5O4P

>  <MolWeight> (219)
287.212321

>  <Cat> (219)
S1401

>  <Name> (219)
Tenofovir

>  <Synonyms> (219)
GS-1278

>  <Target> (219)
Antiviral,COVID-19,Reverse Transcriptase

>  <Form> (219)
free base

>  <CAS> (219)
147127-20-6

>  <URL> (219)
http://selleckchem.com/products/Tenofovir.html

$$$$
S1130.cdx
csChFnd80/02212513432D

 28 30  0  0  0  0  0  0  0  0999 V2000
    8.2972    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0848    7.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    1.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6466    7.3249    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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 13 14  1  0  0  0  0
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 20 21  2  0  0  0  0
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 13 20  1  0  0  0  0
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M  END
>  <Mol_ID> (220)
251

>  <Formula> (220)
C20H19BrN4O3

>  <MolWeight> (220)
443.29386

>  <Cat> (220)
S1130

>  <Name> (220)
Sepantronium Bromide

>  <Synonyms> (220)
YM155

>  <Target> (220)
Autophagy,IAP,Survivin

>  <Form> (220)
Bromide

>  <CAS> (220)
781661-94-7

>  <URL> (220)
http://selleckchem.com/products/YM155.html

$$$$
Tigecycline.cdx
csChFnd80/02212513432D

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   17.0079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7037    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5788    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
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 11 12  1  0  0  0  0
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 14  9  1  0  0  0  0
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 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (221)
252

>  <Formula> (221)
C29H39N5O8

>  <MolWeight> (221)
585.64866

>  <Cat> (221)
S1403

>  <Name> (221)
Tigecycline (GAR-936)

>  <Synonyms> (221)
Tygacil, GAR-936, WAY-GAR-936, TBG-MINO

>  <Target> (221)
Antineoplastic and Immunosuppressive Antibiotics,Autophagy,Bacterial

>  <Form> (221)
free base

>  <CAS> (221)
220620-09-7

>  <URL> (221)
http://selleckchem.com/products/Tigecycline.html

$$$$
Vecuronium Bromide.cdx
csChFnd80/02212513432D

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   11.0268    4.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (222)
254

>  <Formula> (222)
C34H57BrN2O4

>  <MolWeight> (222)
637.73138

>  <Cat> (222)
S1405

>  <Name> (222)
Vecuronium Bromide

>  <Synonyms> (222)
ORG NC45

>  <Target> (222)
AChR

>  <Form> (222)
Bromide

>  <CAS> (222)
50700-72-6

>  <URL> (222)
http://selleckchem.com/products/Vecuronium-Bromide.html

$$$$
bimatoprost.cdx
csChFnd80/02212513432D

 30 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (223)
255

>  <Formula> (223)
C25H37NO4

>  <MolWeight> (223)
415.56558

>  <Cat> (223)
S1407

>  <Name> (223)
Bimatoprost

>  <Synonyms> (223)
AGN 192024

>  <Target> (223)
Prostaglandin Receptor

>  <Form> (223)
free base

>  <CAS> (223)
155206-00-1

>  <URL> (223)
http://selleckchem.com/products/Bimatoprost.html

$$$$
Linezolid.cdx
csChFnd80/02212513432D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452    4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    5.3661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7819    6.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3757    7.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8819    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5795    6.5743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6722    7.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6722    5.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  3 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18  7  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (224)
256

>  <Formula> (224)
C16H20FN3O4

>  <MolWeight> (224)
337.3461032

>  <Cat> (224)
S1408

>  <Name> (224)
Linezolid (PNU-100766)

>  <Synonyms> (224)
Zyvoxid, Zyvoxam,PNU-100766

>  <Target> (224)
Antibiotics

>  <Form> (224)
free base

>  <CAS> (224)
165800-03-3

>  <URL> (224)
http://selleckchem.com/products/Linezolid(Zyvox).html

$$$$
Alfuzosin HCl.cdx
csChFnd80/02212513432D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.4207    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.3521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.4472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.2545    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4786    1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0903    1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4884    1.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9901    3.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9021    4.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3887    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
>  <Mol_ID> (225)
257

>  <Formula> (225)
C19H28ClN5O4

>  <MolWeight> (225)
425.90972

>  <Cat> (225)
S1409

>  <Name> (225)
Alfuzosin HCl

>  <Synonyms> (225)
SL 77499 HCl

>  <Target> (225)
Adrenergic Receptor

>  <Form> (225)
Hydrochloride

>  <CAS> (225)
81403-68-1

>  <URL> (225)
http://selleckchem.com/products/Alfuzosin-hydrochloride.html

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/02212513432D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9360    1.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  2  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (226)
259

>  <Formula> (226)
C5H10ClNO3

>  <MolWeight> (226)
167.5908

>  <Cat> (226)
S2553

>  <Name> (226)
5-Aminolevulinic acid HCl

>  <Synonyms> (226)
5-ALA hydrochloride

>  <Target> (226)
Others

>  <Form> (226)
Hydrochloride

>  <CAS> (226)
5451-09-2

>  <URL> (226)
http://selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

$$$$
Droxinostat.cdx
csChFnd80/02212513432D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (227)
260

>  <Formula> (227)
C11H14ClNO3

>  <MolWeight> (227)
243.68676

>  <Cat> (227)
S1422

>  <Name> (227)
Droxinostat

>  <Synonyms> (227)
NS 41080

>  <Target> (227)
HDAC

>  <Form> (227)
free base

>  <CAS> (227)
99873-43-5

>  <URL> (227)
http://selleckchem.com/products/Droxinostat.html

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/02212513432D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.1915    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8246    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6617    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0823    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0823    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2990    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (228)
261

>  <Formula> (228)
C24H35Cl2N3O4

>  <MolWeight> (228)
500.4584

>  <Cat> (228)
S1425

>  <Name> (228)
Ranolazine 2HCl

>  <Synonyms> (228)
RS-43285,RS 43285-193,Ranexa, renolazine,Ranolazine dihydrochloride

>  <Target> (228)
Calcium Channel

>  <Form> (228)
Dihydrochloride

>  <CAS> (228)
95635-56-6

>  <URL> (228)
http://selleckchem.com/products/Ranolazine-dihydrochloride.html

$$$$
Repaglinide.cdx
csChFnd80/02212513432D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (229)
262

>  <Formula> (229)
C27H36N2O4

>  <MolWeight> (229)
452.58574

>  <Cat> (229)
S1426

>  <Name> (229)
Repaglinide

>  <Synonyms> (229)
AG-EE 623 ZW

>  <Target> (229)
Potassium Channel

>  <Form> (229)
free base

>  <CAS> (229)
135062-02-1

>  <URL> (229)
http://selleckchem.com/products/Repaglinide.html

$$$$
Rolipram.cdx
csChFnd80/02212513432D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (230)
263

>  <Formula> (230)
C16H21NO3

>  <MolWeight> (230)
275.34284

>  <Cat> (230)
S1430

>  <Name> (230)
Rolipram (ZK-62711)

>  <Synonyms> (230)
ZK-62711, SB 95952

>  <Target> (230)
PDE

>  <Form> (230)
free base

>  <CAS> (230)
61413-54-5

>  <URL> (230)
http://selleckchem.com/products/Rolipram.html

$$$$
Sildenafil citrate.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (231)
265

>  <Formula> (231)
C28H38N6O11S

>  <MolWeight> (231)
666.69992

>  <Cat> (231)
S1431

>  <Name> (231)
Sildenafil Citrate

>  <Synonyms> (231)
N/A

>  <Target> (231)
PDE

>  <Form> (231)
Citrate

>  <CAS> (231)
171599-83-0

>  <URL> (231)
http://selleckchem.com/products/Sildenafil-citrate.html

$$$$

csChFnd80/02212513432D

 28 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (232)
266

>  <Formula> (232)
C18H27N3O6S

>  <MolWeight> (232)
413.48848

>  <Cat> (232)
S1432

>  <Name> (232)
Sumatriptan Succinate

>  <Synonyms> (232)
GR 43175

>  <Target> (232)
5-HT Receptor

>  <Form> (232)
Succinate

>  <CAS> (232)
103628-48-4

>  <URL> (232)
http://selleckchem.com/products/Sumatriptan-succinate.html

$$$$
Topiramate.cdx
csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    8.8480    4.6511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1956    4.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    6.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    3.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546    2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    2.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  3  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
  1 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (233)
267

>  <Formula> (233)
C12H21NO8S

>  <MolWeight> (233)
339.36204

>  <Cat> (233)
S1438

>  <Name> (233)
Topiramate

>  <Synonyms> (233)
MCN 4853, RWJ 17021

>  <Target> (233)
Carbonic Anhydrase

>  <Form> (233)
free base

>  <CAS> (233)
97240-79-4

>  <URL> (233)
http://selleckchem.com/products/Topiramate.html

$$$$
Tranilast.cdx
csChFnd80/02212513432D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    3.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    3.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073    6.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4073    6.0706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    7.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2146    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2122    6.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6122    6.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    7.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (234)
268

>  <Formula> (234)
C18H17NO5

>  <MolWeight> (234)
327.33128

>  <Cat> (234)
S1439

>  <Name> (234)
Tranilast (SB 252218)

>  <Synonyms> (234)
SB 252218, MK-341, Rizaben, MK 341, Tranpro

>  <Target> (234)
Immunology & Inflammation related

>  <Form> (234)
free base

>  <CAS> (234)
53902-12-8

>  <URL> (234)
http://selleckchem.com/products/Tranilast.html

$$$$
Venlafaxine hydrochloride.cdx
csChFnd80/02212513432D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.0115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4322    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8571    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8571    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2358    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (235)
269

>  <Formula> (235)
C17H28ClNO2

>  <MolWeight> (235)
313.86272

>  <Cat> (235)
S1441

>  <Name> (235)
Venlafaxine HCl

>  <Synonyms> (235)
Wy 453 HCl

>  <Target> (235)
Serotonin Transporter

>  <Form> (235)
Hydrochloride

>  <CAS> (235)
99300-78-4

>  <URL> (235)
http://selleckchem.com/products/Venlafaxine-hydrochloride.html

$$$$
Voriconazole.cdx
csChFnd80/02212513432D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9879    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    6.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    7.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    7.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    8.7735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    9.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    8.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  6  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (236)
270

>  <Formula> (236)
C16H14F3N5O

>  <MolWeight> (236)
349.3104696

>  <Cat> (236)
S1442

>  <Name> (236)
Voriconazole (UK-109496)

>  <Synonyms> (236)
Vfend,UK-109496

>  <Target> (236)
Fungal,P450 (e.g. CYP17)

>  <Form> (236)
free base

>  <CAS> (236)
137234-62-9

>  <URL> (236)
http://selleckchem.com/products/Voriconazole.html

$$$$
Zileuton.cdx
csChFnd80/02212513432D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6720    2.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (237)
271

>  <Formula> (237)
C11H12N2O2S

>  <MolWeight> (237)
236.29018

>  <Cat> (237)
S1443

>  <Name> (237)
Zileuton (A-64077)

>  <Synonyms> (237)
A-64077, Abbott 64077, ZYFLO

>  <Target> (237)
Apoptosis related,Ferroptosis,Lipoxygenase

>  <Form> (237)
free base

>  <CAS> (237)
111406-87-2

>  <URL> (237)
http://selleckchem.com/products/Zileuton.html

$$$$
Ziprasidone hydrochloride.cdx
csChFnd80/02212513432D

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.3575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8901    3.7563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7575    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6248    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2934    4.1890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0023    5.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    5.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6304    5.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9215    3.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2530    3.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989    5.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3090    4.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    6.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    6.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521    5.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    4.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667    3.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540    5.6572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    3.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843    7.2015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8534    7.9112    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 19 27  1  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (238)
272

>  <Formula> (238)
C21H22Cl2N4OS

>  <MolWeight> (238)
449.39658

>  <Cat> (238)
S1444

>  <Name> (238)
Ziprasidone HCl

>  <Synonyms> (238)
CP-88059

>  <Target> (238)
5-HT Receptor,Dopamine Receptor

>  <Form> (238)
Hydrochloride

>  <CAS> (238)
122883-93-6

>  <URL> (238)
http://selleckchem.com/products/Ziprasidone-hydrochloride.html

$$$$
Zonisamide.cdx
csChFnd80/02212513432D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.7698    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4698    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5698    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4698    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541    3.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    2.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (239)
273

>  <Formula> (239)
C8H8N2O3S

>  <MolWeight> (239)
212.22572

>  <Cat> (239)
S1445

>  <Name> (239)
Zonisamide

>  <Synonyms> (239)
Zonegran,CI-912,AD 810

>  <Target> (239)
Sodium Channel

>  <Form> (239)
free base

>  <CAS> (239)
68291-97-4

>  <URL> (239)
http://selleckchem.com/products/Zonisamide.html

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/02212513432D

 42 46  0  0  0  0  0  0  0  0999 V2000
   10.8867    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    6.2903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 23 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 34  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (240)
274

>  <Formula> (240)
C31H31ClFN7O2

>  <MolWeight> (240)
588.0749432

>  <Cat> (240)
S1451

>  <Name> (240)
Aurora A Inhibitor I (TC-S 7010)

>  <Synonyms> (240)
N/A

>  <Target> (240)
Apoptosis related,Aurora Kinase

>  <Form> (240)
free base

>  <CAS> (240)
1158838-45-9

>  <URL> (240)
http://selleckchem.com/products/Aurora-A-Inhibitor-I.html

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/02212513432D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0538   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 27  1  0  0  0  0
 31 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (241)
275

>  <Formula> (241)
C30H33ClN4O2

>  <MolWeight> (241)
517.06162

>  <Cat> (241)
S1452

>  <Name> (241)
Ispinesib (SB-715992)

>  <Synonyms> (241)
CK0238273

>  <Target> (241)
Apoptosis related,Kinesin

>  <Form> (241)
free base

>  <CAS> (241)
336113-53-2

>  <URL> (241)
http://selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

$$$$
Tipifarnib.cdx
csChFnd80/02212513432D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.2115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2157    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    7.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.9713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.7184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368    4.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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>  <Mol_ID> (242)
276

>  <Formula> (242)
C27H22Cl2N4O

>  <MolWeight> (242)
489.39578

>  <Cat> (242)
S1453

>  <Name> (242)
Tipifarnib (R115777)

>  <Synonyms> (242)
IND 58359

>  <Target> (242)
FTase,Transferase

>  <Form> (242)
free base

>  <CAS> (242)
192185-72-1

>  <URL> (242)
http://selleckchem.com/products/Tipifarnib(R115777).html

$$$$
PHA-6806320.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (243)
277

>  <Formula> (243)
C28H35N7O2

>  <MolWeight> (243)
501.6232

>  <Cat> (243)
S1454

>  <Name> (243)
PHA-680632

>  <Synonyms> (243)
N/A

>  <Target> (243)
Aurora Kinase

>  <Form> (243)
free base

>  <CAS> (243)
398493-79-3

>  <URL> (243)
http://selleckchem.com/products/PHA-680632.html

$$$$
untitled.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (244)
279

>  <Formula> (244)
C19H16N6O4S

>  <MolWeight> (244)
424.43314

>  <Cat> (244)
S1456

>  <Name> (244)
Zibotentan (ZD4054)

>  <Synonyms> (244)
N/A

>  <Target> (244)
Endothelin Receptor

>  <Form> (244)
free base

>  <CAS> (244)
186497-07-4

>  <URL> (244)
http://selleckchem.com/products/Zibotentan(ZD4054).html

$$$$
Thiazovivin.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (245)
280

>  <Formula> (245)
C15H13N5OS

>  <MolWeight> (245)
311.36162

>  <Cat> (245)
S1459

>  <Name> (245)
Thiazovivin

>  <Synonyms> (245)
N/A

>  <Target> (245)
ROCK

>  <Form> (245)
free base

>  <CAS> (245)
1226056-71-8

>  <URL> (245)
http://selleckchem.com/products/Thiazovivin.html

$$$$
sp600125.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (246)
281

>  <Formula> (246)
C14H8N2O

>  <MolWeight> (246)
220.22612

>  <Cat> (246)
S1460

>  <Name> (246)
SP600125

>  <Synonyms> (246)
Nsc75890

>  <Target> (246)
Apoptosis related,Aurora Kinase,Autophagy,FLT3,JNK,Serine/threonin kinase,Trk receptor

>  <Form> (246)
free base

>  <CAS> (246)
129-56-6

>  <URL> (246)
http://selleckchem.com/products/SP600125.html

$$$$
FG-4592.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (247)
282

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C19H16N2O5

>  <MolWeight> (247)
352.34074

>  <Cat> (247)
S1007

>  <Name> (247)
Roxadustat (FG-4592)

>  <Synonyms> (247)
ASP1517

>  <Target> (247)
Ferroptosis,HIF

>  <Form> (247)
free base

>  <CAS> (247)
808118-40-3

>  <URL> (247)
http://selleckchem.com/products/fg-4592.html

$$$$
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csChFnd80/02212513432D

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>  <Mol_ID> (248)
283

>  <Formula> (248)
C28H44O2

>  <MolWeight> (248)
412.64776

>  <Cat> (248)
S1467

>  <Name> (248)
Doxercalciferol

>  <Synonyms> (248)
1¦Á-hydroxyvitamin D2

>  <Target> (248)
Vitamin

>  <Form> (248)
free base

>  <CAS> (248)
54573-75-0

>  <URL> (248)
http://selleckchem.com/products/Doxercalciferol(Hectorol).html

$$$$
Alfacalcidol.cdx
csChFnd80/02212513432D

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284

>  <Formula> (249)
C27H44O2

>  <MolWeight> (249)
400.63706

>  <Cat> (249)
S1468

>  <Name> (249)
Alfacalcidol

>  <Synonyms> (249)
1-hydroxycholecalciferol

>  <Target> (249)
Vitamin

>  <Form> (249)
free base

>  <CAS> (249)
41294-56-8

>  <URL> (249)
http://selleckchem.com/products/Alfacalcidol.html

$$$$
Moxifloxacin hydrochloride.cdx
csChFnd80/02212513432D

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285

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C21H25ClFN3O4

>  <MolWeight> (250)
437.8923032

>  <Cat> (250)
S1465

>  <Name> (250)
Moxifloxacin (BAY12-8039) HCl

>  <Synonyms> (250)
Avelox, Avalox,BAY12-8039 HCl

>  <Target> (250)
Topoisomerase

>  <Form> (250)
Hydrochloride

>  <CAS> (250)
186826-86-8

>  <URL> (250)
https://www.selleckchem.com/products/Moxifloxacin-hcl.html

$$$$
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ROCK

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864082-47-3

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1236699-92-5

>  <URL> (253)
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356559-20-1

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M  END
>  <Mol_ID> (256)
293

>  <Formula> (256)
C32H34Cl3F2N3O2

>  <MolWeight> (256)
636.9870664

>  <Cat> (256)
S1481

>  <Name> (256)
Zosuquidar (LY335979) 3HCl

>  <Synonyms> (256)
RS 33295-198 (D06387) 3HCl

>  <Target> (256)
P-gp

>  <Form> (256)
Trihydrochlorid

>  <CAS> (256)
167465-36-3

>  <URL> (256)
http://selleckchem.com/products/LY335979.html

$$$$
Iloperidone.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (257)
295

>  <Formula> (257)
C24H27FN2O4

>  <MolWeight> (257)
426.4805832

>  <Cat> (257)
S1483

>  <Name> (257)
Iloperidone

>  <Synonyms> (257)
HP873

>  <Target> (257)
5-HT Receptor

>  <Form> (257)
free base

>  <CAS> (257)
133454-47-4

>  <URL> (257)
http://selleckchem.com/products/Iloperidone(Fanapt).html

$$$$
MC-1568.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (258)
296

>  <Formula> (258)
C17H15FN2O3

>  <MolWeight> (258)
314.3110032

>  <Cat> (258)
S1484

>  <Name> (258)
MC1568

>  <Synonyms> (258)
N/A

>  <Target> (258)
HDAC

>  <Form> (258)
free base

>  <CAS> (258)
852475-26-4

>  <URL> (258)
http://selleckchem.com/products/MC1568.html

$$$$
HMN-214.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (259)
297

>  <Formula> (259)
C22H20N2O5S

>  <MolWeight> (259)
424.4696

>  <Cat> (259)
S1485

>  <Name> (259)
HMN-214

>  <Synonyms> (259)
N/A

>  <Target> (259)
PLK

>  <Form> (259)
free base

>  <CAS> (259)
173529-46-9

>  <URL> (259)
http://selleckchem.com/products/HMN-214.html

$$$$
AEE-788.cdx
csChFnd80/02212513432D

 33 37  0  0  0  0  0  0  0  0999 V2000
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 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
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M  END
>  <Mol_ID> (260)
298

>  <Formula> (260)
C27H32N6

>  <MolWeight> (260)
440.58318

>  <Cat> (260)
S1486

>  <Name> (260)
AEE788 (NVP-AEE788)

>  <Synonyms> (260)
N/A

>  <Target> (260)
EGFR,HER2,VEGFR

>  <Form> (260)
free base

>  <CAS> (260)
497839-62-0

>  <URL> (260)
http://selleckchem.com/products/AEE788.html

$$$$
PHA-793887.cdx
csChFnd80/02212513432D

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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  5  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (261)
299

>  <Formula> (261)
C19H31N5O2

>  <MolWeight> (261)
361.48174

>  <Cat> (261)
S1487

>  <Name> (261)
PHA-793887

>  <Synonyms> (261)
N/A

>  <Target> (261)
Apoptosis related,CDK

>  <Form> (261)
free base

>  <CAS> (261)
718630-59-2

>  <URL> (261)
http://selleckchem.com/products/PHA-793887.html

$$$$
Naratriptan Hydrochloride.cdx
csChFnd80/02212513432D

 24 25  0  0  0  0  0  0  0  0999 V2000
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 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (262)
300

>  <Formula> (262)
C17H26ClN3O2S

>  <MolWeight> (262)
371.92524

>  <Cat> (262)
S1488

>  <Name> (262)
Naratriptan HCl

>  <Synonyms> (262)
N/A

>  <Target> (262)
5-HT Receptor

>  <Form> (262)
Hydrochloride

>  <CAS> (262)
143388-64-1

>  <URL> (262)
http://selleckchem.com/products/Naratriptan(Amerge).html

$$$$

csChFnd80/02212513432D

 24 25  0  0  0  0  0  0  0  0999 V2000
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  2  9  1  0  0  0  0
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 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (263)
301

>  <Formula> (263)
C14H16ClN3O4S2

>  <MolWeight> (263)
389.87754

>  <Cat> (263)
S1489

>  <Name> (263)
PIK-93

>  <Synonyms> (263)
N/A

>  <Target> (263)
PI4K

>  <Form> (263)
free base

>  <CAS> (263)
593960-11-3

>  <URL> (263)
http://selleckchem.com/products/PIK-93.html

$$$$
AP24534.cdx
csChFnd80/02212513432D

 39 43  0  0  0  0  0  0  0  0999 V2000
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   12.8131    5.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4444    5.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7314    1.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1610    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3990    0.9030    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0639    1.7620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6066    3.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5425    4.4399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9113    4.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8505    5.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4209    6.5164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0522    6.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1130    5.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3569    7.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (264)
302

>  <Formula> (264)
C29H27F3N6O

>  <MolWeight> (264)
532.5594896

>  <Cat> (264)
S1490

>  <Name> (264)
Ponatinib (AP24534)

>  <Synonyms> (264)
AP24534

>  <Target> (264)
Autophagy,Bcr-Abl,FGFR,PDGFR,Src,VEGFR

>  <Form> (264)
free base

>  <CAS> (264)
943319-70-8

>  <URL> (264)
http://selleckchem.com/products/AP24534.html

$$$$
Fludarabine.cdx
csChFnd80/02212513432D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1707    1.9341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0244    3.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0611    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    5.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    2.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    2.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2306    3.9689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    5.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281    6.3895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281    1.5482    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
  5  6  1  1  0  0  0
  2 17  1  1  0  0  0
  4 18  1  1  0  0  0
 17 19  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (265)
303

>  <Formula> (265)
C10H12FN5O4

>  <MolWeight> (265)
285.2317832

>  <Cat> (265)
S1491

>  <Name> (265)
Fludarabine (NSC 118218)

>  <Synonyms> (265)
FaraA, Fludarabinum, NSC 118218

>  <Target> (265)
Apoptosis related,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite,STAT

>  <Form> (265)
Free Base

>  <CAS> (265)
21679-14-1

>  <URL> (265)
http://selleckchem.com/products/Fludarabine(Fludara).html

$$$$
CELESTONE (betamethasone).cdx
csChFnd80/02212513432D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9642    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9777    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3118    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301    6.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    4.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  5 19  1  1  0  0  0
 11 20  1  6  0  0  0
 10 21  1  1  0  0  0
 12 22  1  6  0  0  0
 17 23  1  1  0  0  0
 15 24  1  1  0  0  0
 13 25  1  1  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (266)
304

>  <Formula> (266)
C22H29FO5

>  <MolWeight> (266)
392.4610632

>  <Cat> (266)
S1500

>  <Name> (266)
Betamethasone

>  <Synonyms> (266)
NSC-39470, SCH-4831

>  <Target> (266)
Glucocorticoid Receptor

>  <Form> (266)
Free Base

>  <CAS> (266)
378-44-9

>  <URL> (266)
http://selleckchem.com/products/Betamethasone-(Celestone).html

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/02212513432D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2535    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12  5  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  6 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (267)
305

>  <Formula> (267)
C23H31NO7

>  <MolWeight> (267)
433.49474

>  <Cat> (267)
S1501

>  <Name> (267)
Mycophenolate mofetil (RS-61443)

>  <Synonyms> (267)
Mycophenolic acid morpholinoethyl ester, CellCept, RS 61443, TM-MMF

>  <Target> (267)
Apoptosis related,Dehydrogenase

>  <Form> (267)
free base

>  <CAS> (267)
128794-94-5

>  <URL> (267)
http://selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    5.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    5.1402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7622    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1573    6.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    3.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (268)
306

>  <Formula> (268)
C10H14N4O4

>  <MolWeight> (268)
254.24256

>  <Cat> (268)
S1504

>  <Name> (268)
Dyphylline

>  <Synonyms> (268)
Diprophylline

>  <Target> (268)
PDE

>  <Form> (268)
free base

>  <CAS> (268)
479-18-5

>  <URL> (268)
http://selleckchem.com/products/Dyphylline(Dilor).html

$$$$
AZACTAM (aztreonam).cdx
csChFnd80/02212513432D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.5792    3.3765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5792    1.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    1.9765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    3.3765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5927    4.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657    4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9557    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0927    3.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7428    5.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9854   10.1420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  1  0  0  0
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 15  5  1  0  0  0  0
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M  END
>  <Mol_ID> (269)
307

>  <Formula> (269)
C13H17N5O8S2

>  <MolWeight> (269)
435.43278

>  <Cat> (269)
S1505

>  <Name> (269)
Aztreonam

>  <Synonyms> (269)
SQ 26776

>  <Target> (269)
Antibiotics,Bacterial

>  <Form> (269)
free base

>  <CAS> (269)
78110-38-0

>  <URL> (269)
http://selleckchem.com/products/Aztreonam(Azactam).html

$$$$
CIALIS (tadalafil).cdx
csChFnd80/02212513432D

 30 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3937    5.9831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 13  9  1  0  0  0  0
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 14 15  2  0  0  0  0
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 17 13  1  0  0  0  0
  6 18  2  0  0  0  0
  1 19  1  0  0  0  0
  3 20  2  0  0  0  0
  5 21  1  6  0  0  0
  7 22  1  1  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
>  <Mol_ID> (270)
308

>  <Formula> (270)
C22H19N3O4

>  <MolWeight> (270)
389.40396

>  <Cat> (270)
S1512

>  <Name> (270)
Tadalafil (IC351)

>  <Synonyms> (270)
IC351

>  <Target> (270)
PDE

>  <Form> (270)
free base

>  <CAS> (270)
171596-29-5

>  <URL> (270)
http://selleckchem.com/products/Tadalafil(Cialis).html

$$$$
SB 939.cdx
csChFnd80/02212513432D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6574    6.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8316    7.5991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2642    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6336    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3724    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0574    6.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
  7 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
  8 23  1  0  0  0  0
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (271)
310

>  <Formula> (271)
C20H30N4O2

>  <MolWeight> (271)
358.4778

>  <Cat> (271)
S1515

>  <Name> (271)
Pracinostat (SB939)

>  <Synonyms> (271)
N/A

>  <Target> (271)
Apoptosis related,HDAC

>  <Form> (271)
free base

>  <CAS> (271)
929016-96-6

>  <URL> (271)
http://selleckchem.com/products/SB939.html

$$$$
P529.cdx
csChFnd80/02212513432D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (272)
311

>  <Formula> (272)
C24H22O6

>  <MolWeight> (272)
406.42788

>  <Cat> (272)
S2238

>  <Name> (272)
Palomid 529 (P529)

>  <Synonyms> (272)
SG 00529

>  <Target> (272)
mTOR

>  <Form> (272)
free base

>  <CAS> (272)
914913-88-5

>  <URL> (272)
http://selleckchem.com/products/Palomid-529-P529.html

$$$$
XL-765.cdx
csChFnd80/02212513432D

 43 47  0  0  0  0  0  0  0  0999 V2000
    2.8000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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312

>  <Formula> (273)
C31H29N5O6S

>  <MolWeight> (273)
599.65686

>  <Cat> (273)
S1523

>  <Name> (273)
Voxtalisib (XL765) Analogue

>  <Synonyms> (273)
SAR245409

>  <Target> (273)
mTOR,PI3K

>  <Form> (273)
free base

>  <CAS> (273)
1349796-36-6

>  <URL> (273)
http://selleckchem.com/products/XL765(SAR245409).html

$$$$
AT7519.cdx
csChFnd80/02212513432D

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313

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AT7519

>  <Synonyms> (274)
N/A

>  <Target> (274)
Apoptosis related,CDK,GSK-3

>  <Form> (274)
Free Base

>  <CAS> (274)
844442-38-2

>  <URL> (274)
http://selleckchem.com/products/AT7519.html

$$$$
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csChFnd80/02212513432D

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314

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C27H32N8O2

>  <MolWeight> (275)
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>  <Cat> (275)
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>  <Name> (275)
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>  <Synonyms> (275)
AZD1775

>  <Target> (275)
Wee1

>  <Form> (275)
free base

>  <CAS> (275)
955365-80-7

>  <URL> (275)
http://selleckchem.com/products/MK-1775.html

$$$$
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M  END
>  <Mol_ID> (276)
315

>  <Formula> (276)
C29H32N6O4S

>  <MolWeight> (276)
560.66718

>  <Cat> (276)
S1526

>  <Name> (276)
Quizartinib (AC220)

>  <Synonyms> (276)
N/A

>  <Target> (276)
Apoptosis related,FLT3,Target Protein Ligand

>  <Form> (276)
free base

>  <CAS> (276)
950769-58-1

>  <URL> (276)
http://selleckchem.com/products/AC-220.html

$$$$
s4075.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (277)
316

>  <Formula> (277)
C10H8N2O2S2Zn

>  <MolWeight> (277)
317.70272

>  <Cat> (277)
S4075

>  <Name> (277)
Zinc Pyrithione

>  <Synonyms> (277)
OM-1563

>  <Target> (277)
Fungal,Proton Pump

>  <Form> (277)
free base

>  <CAS> (277)
13463-41-7

>  <URL> (277)
http://selleckchem.com/products/zinc-pyrithione.html

$$$$
A-966492.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (278)
317

>  <Formula> (278)
C18H17FN4O

>  <MolWeight> (278)
324.3521832

>  <Cat> (278)
S2197

>  <Name> (278)
A-966492

>  <Synonyms> (278)
N/A

>  <Target> (278)
PARP

>  <Form> (278)
free base

>  <CAS> (278)
934162-61-5

>  <URL> (278)
http://selleckchem.com/products/A-966492.html

$$$$
Hesperadin .cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (279)
318

>  <Formula> (279)
C29H32N4O3S

>  <MolWeight> (279)
516.65438

>  <Cat> (279)
S1529

>  <Name> (279)
Hesperadin

>  <Synonyms> (279)
N/A

>  <Target> (279)
Aurora Kinase

>  <Form> (279)
free base

>  <CAS> (279)
422513-13-1

>  <URL> (279)
http://selleckchem.com/products/Hesperadin.html

$$$$
BIX02188.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (280)
319

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C26H26N4O2

>  <MolWeight> (280)
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>  <Cat> (280)
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>  <Name> (280)
BIX 02188

>  <Synonyms> (280)
N/A

>  <Target> (280)
MEK

>  <Form> (280)
free base

>  <CAS> (280)
1094614-84-2

>  <URL> (280)
http://selleckchem.com/products/BIX-02188.html

$$$$
Darifenacin hydrobromide.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (281)
322

>  <Formula> (281)
C28H31BrN2O2

>  <MolWeight> (281)
507.46194

>  <Cat> (281)
S3144

>  <Name> (281)
Darifenacin HBr

>  <Synonyms> (281)
UK-88525

>  <Target> (281)
AChR

>  <Form> (281)
HBr

>  <CAS> (281)
133099-07-7

>  <URL> (281)
http://selleckchem.com/products/darifenacin-hydrobromide.html

$$$$
2-Thiouracil.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (282)
323

>  <Formula> (282)
C4H4N2OS

>  <MolWeight> (282)
128.15236

>  <Cat> (282)
S3100

>  <Name> (282)
2-Thiouracil

>  <Synonyms> (282)
Deracil,Thiouracil

>  <Target> (282)
Hydroxylase

>  <Form> (282)
free base

>  <CAS> (282)
141-90-2

>  <URL> (282)
http://selleckchem.com/products/2-thiouracil.html

$$$$
AZD7762.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (283)
324

>  <Formula> (283)
C17H19FN4O2S

>  <MolWeight> (283)
362.4217632

>  <Cat> (283)
S1532

>  <Name> (283)
AZD7762

>  <Synonyms> (283)
N/A

>  <Target> (283)
Chk

>  <Form> (283)
free base

>  <CAS> (283)
860352-01-8

>  <URL> (283)
http://selleckchem.com/products/AZD7762.html

$$$$
R406 free base.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (284)
325

>  <Formula> (284)
C22H23FN6O5

>  <MolWeight> (284)
470.4536232

>  <Cat> (284)
S1533

>  <Name> (284)
R406 (free base)

>  <Synonyms> (284)
N/A

>  <Target> (284)
Apoptosis related,FLT3,Syk

>  <Form> (284)
free base

>  <CAS> (284)
841290-80-0

>  <URL> (284)
http://selleckchem.com/products/R406(free-base).html

$$$$
DMXAA.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (285)
326

>  <Formula> (285)
C17H14O4

>  <MolWeight> (285)
282.29066

>  <Cat> (285)
S1537

>  <Name> (285)
Vadimezan (ASA404)

>  <Synonyms> (285)
NSC 640488, DMXAA

>  <Target> (285)
Antiviral,IFN,STING,TNF-alpha,VDA

>  <Form> (285)
free base

>  <CAS> (285)
117570-53-3

>  <URL> (285)
http://selleckchem.com/products/DMXAA(ASA404).html

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/02212513432D

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   15.7406    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 18  1  1  1  0  0  0
 20 24  1  1  0  0  0
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 23 27  1  6  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (286)
328

>  <Formula> (286)
C21H25ClO6

>  <MolWeight> (286)
408.8726

>  <Cat> (286)
S1548

>  <Name> (286)
Dapagliflozin (BMS-512148)

>  <Synonyms> (286)
BMS-512148

>  <Target> (286)
SGLT

>  <Form> (286)
free base

>  <CAS> (286)
461432-26-8

>  <URL> (286)
http://selleckchem.com/products/Dapagliflozin.html

$$$$
Pimobendan.cdx
csChFnd80/02212513432D

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.2903    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  2  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 14 24  2  0  0  0  0
 12 25  1  0  0  0  0
M  END
>  <Mol_ID> (287)
329

>  <Formula> (287)
C19H18N4O2

>  <MolWeight> (287)
334.37182

>  <Cat> (287)
S1550

>  <Name> (287)
Pimobendan

>  <Synonyms> (287)
UD-CG 115 BS

>  <Target> (287)
PDE

>  <Form> (287)
free base

>  <CAS> (287)
74150-27-9

>  <URL> (287)
http://selleckchem.com/products/Pimobendan(Vetmedin).html

$$$$
Azelastine hydrochloride.cdx
csChFnd80/02212513432D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    8.5562    6.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0545    7.9477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3424    9.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9560    9.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9393    8.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446    8.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    0.9406    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 20  1  0  0  0  0
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 26 12  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (288)
331

>  <Formula> (288)
C22H25Cl2N3O

>  <MolWeight> (288)
418.3594

>  <Cat> (288)
S2552

>  <Name> (288)
Azelastine HCl

>  <Synonyms> (288)
N/A

>  <Target> (288)
Histamine Receptor

>  <Form> (288)
Hydrochloride

>  <CAS> (288)
79307-93-0

>  <URL> (288)
http://selleckchem.com/products/azelastine.html

$$$$
Clarithromycin.cdx
csChFnd80/02212513432D

 52 54  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (289)
332

>  <Formula> (289)
C38H69NO13

>  <MolWeight> (289)
747.95336

>  <Cat> (289)
S2555

>  <Name> (289)
Clarithromycin

>  <Synonyms> (289)
A-56268

>  <Target> (289)
P450 (e.g. CYP17)

>  <Form> (289)
free base

>  <CAS> (289)
81103-11-9

>  <URL> (289)
http://selleckchem.com/products/clarithromycin.html

$$$$
AZD 8055.cdx
csChFnd80/02212513432D

 34 38  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (290)
333

>  <Formula> (290)
C25H31N5O4

>  <MolWeight> (290)
465.54474

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S1555

>  <Name> (290)
AZD8055

>  <Synonyms> (290)
N/A

>  <Target> (290)
Apoptosis related,Autophagy,mTOR

>  <Form> (290)
free base

>  <CAS> (290)
1009298-09-2

>  <URL> (290)
http://selleckchem.com/products/AZD8055.html

$$$$
EX527.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (291)
334

>  <Formula> (291)
C13H13ClN2O

>  <MolWeight> (291)
248.70812

>  <Cat> (291)
S1541

>  <Name> (291)
Selisistat (EX 527)

>  <Synonyms> (291)
SEN0014196

>  <Target> (291)
Sirtuin

>  <Form> (291)
free base

>  <CAS> (291)
49843-98-3

>  <URL> (291)
http://selleckchem.com/products/EX-527.html

$$$$
PHT-427.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (292)
335

>  <Formula> (292)
C20H31N3O2S2

>  <MolWeight> (292)
409.60904

>  <Cat> (292)
S1556

>  <Name> (292)
PHT-427

>  <Synonyms> (292)
CS-0223

>  <Target> (292)
Akt,PDPK1

>  <Form> (292)
free base

>  <CAS> (292)
1191951-57-1

>  <URL> (292)
http://selleckchem.com/products/PHT-427.html

$$$$
Ampicillin sodium.cdx
csChFnd80/02212513432D

 26 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (293)
336

>  <Formula> (293)
C16H18N3NaO4S

>  <MolWeight> (293)
371.38659

>  <Cat> (293)
S3170

>  <Name> (293)
Ampicillin sodium

>  <Synonyms> (293)
D-(-)-¦Á-Aminobenzylpenicillin sodium salt

>  <Target> (293)
Antibiotics,Antibiotics for Mammalian Cell Culture,Selection Antibiotics for Transfected Cell

>  <Form> (293)
Sodium

>  <CAS> (293)
69-52-3

>  <URL> (293)
http://selleckchem.com/products/ampicillin-sodium.html

$$$$
KRN633.cdx
csChFnd80/02212513432D

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>  <Formula> (294)
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>  <MolWeight> (294)
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>  <Cat> (294)
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>  <Name> (294)
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>  <Synonyms> (294)
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>  <Target> (294)
VEGFR

>  <Form> (294)
free base

>  <CAS> (294)
286370-15-8

>  <URL> (294)
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>  <Name> (295)
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>  <Synonyms> (295)
N/A

>  <Target> (295)
Akt,S6 Kinase

>  <Form> (295)
free base

>  <CAS> (295)
857531-00-1

>  <URL> (295)
http://selleckchem.com/products/AT7867.html

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339

>  <Formula> (296)
C25H19ClF2N4O4

>  <MolWeight> (296)
512.8925664

>  <Cat> (296)
S1561

>  <Name> (296)
BMS-777607

>  <Synonyms> (296)
BMS 817378

>  <Target> (296)
Axl,c-Met,RON,Tyro3

>  <Form> (296)
free base

>  <CAS> (296)
1025720-94-8

>  <URL> (296)
http://selleckchem.com/products/BMS-777607.html

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340

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C24H18F2N2O5

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S1565

>  <Name> (297)
Lumacaftor (VX-809)

>  <Synonyms> (297)
VRT 826809

>  <Target> (297)
CFTR

>  <Form> (297)
free base

>  <CAS> (297)
936727-05-8

>  <URL> (297)
http://selleckchem.com/products/VX-809.html

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ALVESCO (ciclesonide).cdx
csChFnd80/02212513432D

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CC-4047

>  <Target> (298)
Apoptosis related,E3 Ligase ,E3 ligase Ligand,TNF-alpha

>  <Form> (298)
free base

>  <CAS> (298)
19171-19-8

>  <URL> (298)
http://selleckchem.com/products/Pomalidomide(CC-4047).html

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>  <Mol_ID> (299)
342

>  <Formula> (299)
C16H13BrF3IN2O4

>  <MolWeight> (299)
561.0890996

>  <Cat> (299)
S1568

>  <Name> (299)
PD318088

>  <Synonyms> (299)
N/A

>  <Target> (299)
MEK

>  <Form> (299)
free base

>  <CAS> (299)
391210-00-7

>  <URL> (299)
http://selleckchem.com/products/PD318088.html

$$$$
AVAGE (tazarotene).cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (300)
343

>  <Formula> (300)
C21H21NO2S

>  <MolWeight> (300)
351.46194

>  <Cat> (300)
S1569

>  <Name> (300)
Tazarotene

>  <Synonyms> (300)
AGN190168

>  <Target> (300)
Retinoid Receptor

>  <Form> (300)
free base

>  <CAS> (300)
118292-40-3

>  <URL> (300)
http://selleckchem.com/products/Tazarotene(Avage).html

$$$$
KU-60019.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (301)
344

>  <Formula> (301)
C30H33N3O5S

>  <MolWeight> (301)
547.66512

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S1570

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KU-60019

>  <Synonyms> (301)
N/A

>  <Target> (301)
ATM/ATR

>  <Form> (301)
free base

>  <CAS> (301)
925701-49-1

>  <URL> (301)
http://selleckchem.com/products/KU-60019.html

$$$$
BS-181.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (302)
345

>  <Formula> (302)
C22H33ClN6

>  <MolWeight> (302)
416.99062

>  <Cat> (302)
S1572

>  <Name> (302)
BS-181 HCl

>  <Synonyms> (302)
N/A

>  <Target> (302)
CDK

>  <Form> (302)
Hydrochloride

>  <CAS> (302)
1397219-81-6

>  <URL> (302)
http://selleckchem.com/products/BS-181.html

$$$$
Fasudil HCl.cdx
csChFnd80/02212513432D

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    6.0577    1.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    1.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1248    2.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  2  7  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
>  <Mol_ID> (303)
346

>  <Formula> (303)
C14H18ClN3O2S

>  <MolWeight> (303)
327.82962

>  <Cat> (303)
S1573

>  <Name> (303)
Fasudil (HA-1077) HCl

>  <Synonyms> (303)
AT-877,HA-1077 HCl

>  <Target> (303)
Autophagy,Calcium Channel,MLCK,PKA,PKC,PKG,Rho,ROCK

>  <Form> (303)
Hydrochloride

>  <CAS> (303)
105628-07-7

>  <URL> (303)
http://selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/02212513432D

 39 43  0  0  0  0  0  0  0  0999 V2000
    8.3036    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    8.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    3.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    3.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9409    3.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9409    5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    8.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3532    8.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5614    7.4376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    5.3400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6789    5.3400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5614    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7738    5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    6.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7738    8.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 18 20  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
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 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
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 33 28  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 14  1  0  0  0  0
 31 39  1  0  0  0  0
M  END
>  <Mol_ID> (304)
347

>  <Formula> (304)
C31H37N5O3

>  <MolWeight> (304)
527.65718

>  <Cat> (304)
S1574

>  <Name> (304)
Doramapimod (BIRB 796)

>  <Synonyms> (304)
N/A

>  <Target> (304)
JNK,p38 MAPK,Raf,Src

>  <Form> (304)
free base

>  <CAS> (304)
285983-48-4

>  <URL> (304)
http://selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
Tie 2k inase inhibitor.cdx
csChFnd80/02212513432D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (305)
348

>  <Formula> (305)
C26H21N3O2S

>  <MolWeight> (305)
439.52884

>  <Cat> (305)
S1577

>  <Name> (305)
Tie2 kinase inhibitor

>  <Synonyms> (305)
N/A

>  <Target> (305)
Tie-2

>  <Form> (305)
free base

>  <CAS> (305)
948557-43-5

>  <URL> (305)
http://selleckchem.com/products/Tie2-kinase-inhibitor.html

$$$$
Candesartan.cdx
csChFnd80/02212513432D

 33 37  0  0  0  0  0  0  0  0999 V2000
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (306)
349

>  <Formula> (306)
C24H20N6O3

>  <MolWeight> (306)
440.454

>  <Cat> (306)
S1578

>  <Name> (306)
Candesartan (CV-11974)

>  <Synonyms> (306)
CV-11974

>  <Target> (306)
Angiotensin Receptor

>  <Form> (306)
free base

>  <CAS> (306)
139481-59-7

>  <URL> (306)
http://selleckchem.com/products/Candesartan(Atacand).html

$$$$
Altrenogest.cdx
csChFnd80/02212513432D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (307)
350

>  <Formula> (307)
C21H26O2

>  <MolWeight> (307)
310.42994

>  <Cat> (307)
S3167

>  <Name> (307)
Altrenogest

>  <Synonyms> (307)
A35957, RU2267,R2267

>  <Target> (307)
Estrogen/progestogen Receptor

>  <Form> (307)
free base

>  <CAS> (307)
850-52-2

>  <URL> (307)
http://selleckchem.com/products/altrenogest.html

$$$$
Apixaban.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (308)
351

>  <Formula> (308)
C25H25N5O4

>  <MolWeight> (308)
459.4971

>  <Cat> (308)
S1593

>  <Name> (308)
Apixaban (BMS 562247-01)

>  <Synonyms> (308)
BMS 562247-01

>  <Target> (308)
Factor Xa

>  <Form> (308)
free base

>  <CAS> (308)
503612-47-3

>  <URL> (308)
http://selleckchem.com/products/Apixaban(BMS-562247-01).html

$$$$
Semagacestat.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (309)
352

>  <Formula> (309)
C19H27N3O4

>  <MolWeight> (309)
361.43538

>  <Cat> (309)
S1594

>  <Name> (309)
Semagacestat (LY450139)

>  <Synonyms> (309)
N/A

>  <Target> (309)
Beta Amyloid,Notch,Secretase

>  <Form> (309)
free base

>  <CAS> (309)
425386-60-3

>  <URL> (309)
http://selleckchem.com/products/Semagacestat(LY450139).html

$$$$
Reserpine.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (310)
353

>  <Formula> (310)
C33H40N2O9

>  <MolWeight> (310)
608.6787

>  <Cat> (310)
S1601

>  <Name> (310)
Reserpine

>  <Synonyms> (310)
N/A

>  <Target> (310)
VMAT

>  <Form> (310)
free base

>  <CAS> (310)
50-55-5

>  <URL> (310)
http://selleckchem.com/products/Reserpine.html

$$$$

csChFnd80/02212513432D

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   15.7440   -9.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  9 17  1  0  0  0  0
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 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 24 25  1  0  0  0  0
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 32 33  1  0  0  0  0
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M  END
>  <Mol_ID> (311)
354

>  <Formula> (311)
C27H30Cl2F2N6O

>  <MolWeight> (311)
563.4695064

>  <Cat> (311)
S2686

>  <Name> (311)
NVP-BSK805 2HCl

>  <Synonyms> (311)
BSK805

>  <Target> (311)
JAK

>  <Form> (311)
HCl

>  <CAS> (311)
1092499-93-8 (free base)

>  <URL> (311)
http://selleckchem.com/products/nvp-bsk805.html

$$$$
Furosemide.cdx
csChFnd80/02212513432D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0240    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    9.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413   11.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413   11.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087    9.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  2  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21  9  1  0  0  0  0
M  END
>  <Mol_ID> (312)
355

>  <Formula> (312)
C12H11ClN2O5S

>  <MolWeight> (312)
330.74414

>  <Cat> (312)
S1603

>  <Name> (312)
Furosemide (NSC 269420)

>  <Synonyms> (312)
NSC 269420

>  <Target> (312)
NKCC

>  <Form> (312)
free base

>  <CAS> (312)
54-31-9

>  <URL> (312)
http://selleckchem.com/products/Furosemide(Lasix).html

$$$$
CEFDINIR (cefdinir).cdx
csChFnd80/02212513432D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.8404    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8404    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2652    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2652    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    4.8927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4404    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4735    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6817    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2610    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0875    2.5117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  8 14  2  0  0  0  0
  1 15  1  6  0  0  0
  7 16  1  6  0  0  0
  7 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 21  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (313)
356

>  <Formula> (313)
C14H13N5O5S2

>  <MolWeight> (313)
395.41352

>  <Cat> (313)
S1605

>  <Name> (313)
Cefdinir

>  <Synonyms> (313)
FK 482, PD 134393, CI-983

>  <Target> (313)
Antibiotics,Bacterial

>  <Form> (313)
free base

>  <CAS> (313)
91832-40-5

>  <URL> (313)
http://selleckchem.com/products/Cefdinir(Omnicef).html

$$$$
LOTRIMIN (clotrimazole).cdx
csChFnd80/02212513432D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753    3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653    4.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    5.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    6.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    5.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    3.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622    5.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147    5.8059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248    4.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    3.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (314)
357

>  <Formula> (314)
C22H17ClN2

>  <MolWeight> (314)
344.83678

>  <Cat> (314)
S1606

>  <Name> (314)
Clotrimazole

>  <Synonyms> (314)
BAY b 5097, FB 5097

>  <Target> (314)
Antineoplastic and Immunosuppressive Antibiotics,Fungal

>  <Form> (314)
free base

>  <CAS> (314)
23593-75-1

>  <URL> (314)
http://selleckchem.com/products/Clotrimazole(Canesten).html

$$$$
MAXALT (rizatriptan benzoate).cdx
csChFnd80/02212513432D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.2471    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3471    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7165    3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628    5.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5839    5.8061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7533    2.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0801    3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1169    2.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4438    2.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8269    1.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9930    5.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9930    4.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    3.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4179    4.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4179    5.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    6.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4137    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9972    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (315)
358

>  <Formula> (315)
C22H25N5O2

>  <MolWeight> (315)
391.4662

>  <Cat> (315)
S1607

>  <Name> (315)
Rizatriptan Benzoate

>  <Synonyms> (315)
MK-462 Benzoate

>  <Target> (315)
5-HT Receptor

>  <Form> (315)
Benzoate

>  <CAS> (315)
145202-66-0

>  <URL> (315)
http://selleckchem.com/products/Rizatriptan-Benzoate(Maxalt).html

$$$$
MESTINON (pyridostigmine bromide).cdx
csChFnd80/02212513432D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0664    4.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.7463    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4955    4.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (316)
359

>  <Formula> (316)
C9H13BrN2O2

>  <MolWeight> (316)
261.11572

>  <Cat> (316)
S1608

>  <Name> (316)
Pyridostigmine Bromide

>  <Synonyms> (316)
N/A

>  <Target> (316)
AChR

>  <Form> (316)
Bromide

>  <CAS> (316)
101-26-8

>  <URL> (316)
http://selleckchem.com/products/Pyridostigmine-Bromide(Mestinon).html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/02212513432D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8059    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8610    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (317)
362

>  <Formula> (317)
C29H35NO2

>  <MolWeight> (317)
429.5937

>  <Cat> (317)
S2606

>  <Name> (317)
Mifepristone (RU486)

>  <Synonyms> (317)
RU486, C-1073, RU 38486, RU-486, Mifegyne

>  <Target> (317)
Apoptosis related,Autophagy,Bcl-2,Estrogen/progestogen Receptor,Glucocorticoid Receptor

>  <Form> (317)
free base

>  <CAS> (317)
84371-65-3

>  <URL> (317)
http://selleckchem.com/products/Mifepristone(Mifeprex).html

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/02212513432D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.5495    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0908    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6908    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (318)
363

>  <Formula> (318)
C8H5F3N2OS

>  <MolWeight> (318)
234.1983096

>  <Cat> (318)
S1614

>  <Name> (318)
Riluzole (PK 26124)

>  <Synonyms> (318)
RP-54274, PK 26124

>  <Target> (318)
GluR,Sodium Channel

>  <Form> (318)
free base

>  <CAS> (318)
1744-22-5

>  <URL> (318)
http://selleckchem.com/products/Riluzole(Rilutek).html

$$$$
Artemether.cdx
csChFnd80/02212513432D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.4620    6.4729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4620    5.0729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6745    4.3729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8869    5.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745    7.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3675    7.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0026    4.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6745    8.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7923    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0268    4.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    6.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620    6.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    3.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    7.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  6 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  3  1  0  0  0  0
  3 16  1  6  0  0  0
  9 17  1  0  0  0  0
  2 18  1  6  0  0  0
 17 18  1  0  0  0  0
  9 19  1  1  0  0  0
 11 20  1  1  0  0  0
 15 21  1  1  0  0  0
 14 22  1  1  0  0  0
 22 23  1  0  0  0  0
  1 24  1  6  0  0  0
M  END
>  <Mol_ID> (319)
364

>  <Formula> (319)
C16H26O5

>  <MolWeight> (319)
298.37464

>  <Cat> (319)
S2264

>  <Name> (319)
Artemether

>  <Synonyms> (319)
SM-224, CGP 56696

>  <Target> (319)
ADC Cytotoxin,Anti-infection

>  <Form> (319)
free base

>  <CAS> (319)
71963-77-4

>  <URL> (319)
http://selleckchem.com/products/Artemether(SM-224).html

$$$$
SULLA (sulfameter).cdx
csChFnd80/02212513432D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2496    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    3.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    3.1224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6447    1.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3423    3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (320)
365

>  <Formula> (320)
C11H12N4O3S

>  <MolWeight> (320)
280.30298

>  <Cat> (320)
S1618

>  <Name> (320)
Sulfameter

>  <Synonyms> (320)
N/A

>  <Target> (320)
Bacterial

>  <Form> (320)
free base

>  <CAS> (320)
651-06-9

>  <URL> (320)
http://selleckchem.com/products/Sulfameter(Bayrena).html

$$$$
FERNISONE (prednisone).cdx
csChFnd80/02212513432D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2308    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 17 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (321)
367

>  <Formula> (321)
C21H26O5

>  <MolWeight> (321)
358.42814

>  <Cat> (321)
S1622

>  <Name> (321)
Prednisone (NSC-10023)

>  <Synonyms> (321)
Adasone,NSC-10023

>  <Target> (321)
Glucocorticoid Receptor,Immunology & Inflammation related

>  <Form> (321)
free base

>  <CAS> (321)
53-03-2

>  <URL> (321)
http://selleckchem.com/products/Prednisone.html

$$$$
ALESSE (ethinyl estradiol).cdx
csChFnd80/02212513432D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3065    5.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
  9 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  6  0  0  0
 24 25  3  0  0  0  0
M  END
>  <Mol_ID> (322)
368

>  <Formula> (322)
C20H24O2

>  <MolWeight> (322)
296.40336

>  <Cat> (322)
S1625

>  <Name> (322)
Ethinyl Estradiol

>  <Synonyms> (322)
N/A

>  <Target> (322)
Estrogen/progestogen Receptor

>  <Form> (322)
free base

>  <CAS> (322)
57-63-6

>  <URL> (322)
http://selleckchem.com/products/Ethinyl-Estradiol.html

$$$$
Naproxen sodium.cdx
csChFnd80/02212513432D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0976    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  6  0  0  0
M  END
>  <Mol_ID> (323)
369

>  <Formula> (323)
C14H13NaO3

>  <MolWeight> (323)
252.24099

>  <Cat> (323)
S1626

>  <Name> (323)
Naproxen Sodium

>  <Synonyms> (323)
RS-3650

>  <Target> (323)
COX

>  <Form> (323)
Sodium Salt

>  <CAS> (323)
26159-34-2

>  <URL> (323)
http://selleckchem.com/products/Naproxen-Sodium(Aleve).html

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/02212513432D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2040    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999    4.1899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3368    5.7555    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5167    6.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3852    5.9938    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (324)
370

>  <Formula> (324)
C12H9N3O5S

>  <MolWeight> (324)
307.28196

>  <Cat> (324)
S1627

>  <Name> (324)
Nitazoxanide (NSC 697855)

>  <Synonyms> (324)
NTZ, NSC 697855

>  <Target> (324)
Autophagy,Influenza Virus,mTOR,Serotonin Transporter

>  <Form> (324)
free base

>  <CAS> (324)
55981-09-4

>  <URL> (324)
http://selleckchem.com/products/Nitazoxanide(Alinia).html

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/02212513432D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 26  1  6  0  0  0
 17 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 33  2  0  0  0  0
M  END
>  <Mol_ID> (325)
371

>  <Formula> (325)
C24H31FO6

>  <MolWeight> (325)
434.4977432

>  <Cat> (325)
S1628

>  <Name> (325)
Triamcinolone Acetonide

>  <Synonyms> (325)
N/A

>  <Target> (325)
Glucocorticoid Receptor

>  <Form> (325)
free base

>  <CAS> (325)
76-25-5

>  <URL> (325)
http://selleckchem.com/products/Triamcinolone-Acetonide.html

$$$$
ALLI (orlistat).cdx
csChFnd80/02212513432D

 35 35  0  0  0  0  0  0  0  0999 V2000
    7.0267    6.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    5.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4316    5.3121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4316    6.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    7.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7739    4.6845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1362    6.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4885    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2031    8.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5655    9.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9178    9.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2801   11.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6324   11.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9948   12.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3471   13.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7094   14.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7638    3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1161    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4785    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1061    3.0669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4015    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7437    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4583    3.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4483    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8006    2.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  1  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 28  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (326)
372

>  <Formula> (326)
C29H53NO5

>  <MolWeight> (326)
495.73482

>  <Cat> (326)
S1629

>  <Name> (326)
Orlistat (Ro 18-0647)

>  <Synonyms> (326)
Tetrahydrolipstatin,Ro 18-0647

>  <Target> (326)
Apoptosis related,Fatty Acid Synthase,Lipase

>  <Form> (326)
free base

>  <CAS> (326)
96829-58-2

>  <URL> (326)
http://selleckchem.com/products/Orlistat(Alli).html

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/02212513432D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (327)
373

>  <Formula> (327)
C5H4N4O

>  <MolWeight> (327)
136.11146

>  <Cat> (327)
S1630

>  <Name> (327)
Allopurinol

>  <Synonyms> (327)
N/A

>  <Target> (327)
ROS

>  <Form> (327)
Free Base

>  <CAS> (327)
315-30-0

>  <URL> (327)
http://selleckchem.com/products/Allopurinol(Zyloprim).html

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/02212513432D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    3.2220    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (328)
374

>  <Formula> (328)
C5H4N4NaO+

>  <MolWeight> (328)
159.10123

>  <Cat> (328)
S1631

>  <Name> (328)
Allopurinol Sodium

>  <Synonyms> (328)
N/A

>  <Target> (328)
ROS

>  <Form> (328)
Sodium Salt

>  <CAS> (328)
17795-21-0

>  <URL> (328)
http://selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

$$$$
ACCOLATE (zafirlukast).cdx
csChFnd80/02212513432D

 41 45  0  0  0  0  0  0  0  0999 V2000
    9.3726    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3726    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7041    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5270    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7041    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    3.8571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    1.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    3.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4998    5.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4366    4.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8060    4.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2386    5.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3019    6.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9325    6.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9989    7.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4300    8.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6033    6.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5368    5.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0344    7.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3991    7.6982    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.7514    8.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6991    8.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0991    6.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7413    7.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0936    7.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4560    8.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4660    9.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1137    9.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1272   10.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  7 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 33  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (329)
375

>  <Formula> (329)
C31H33N3O6S

>  <MolWeight> (329)
575.67522

>  <Cat> (329)
S1633

>  <Name> (329)
Zafirlukast (ICI-204219)

>  <Synonyms> (329)
ICI-204219

>  <Target> (329)
LTR

>  <Form> (329)
free base

>  <CAS> (329)
107753-78-6

>  <URL> (329)
http://selleckchem.com/products/Zafirlukast(Accolate).html

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/02212513432D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (330)
376

>  <Formula> (330)
C13H18O2

>  <MolWeight> (330)
206.28082

>  <Cat> (330)
S1638

>  <Name> (330)
Ibuprofen (NSC 256857)

>  <Synonyms> (330)
Dolgesic,NSC 256857

>  <Target> (330)
COX

>  <Form> (330)
free base

>  <CAS> (330)
15687-27-1

>  <URL> (330)
http://selleckchem.com/products/Ibuprofen(Advil).html

$$$$
ALBENZA (albendazole).cdx
csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8329    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5049    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000    2.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5976    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (331)
377

>  <Formula> (331)
C12H15N3O2S

>  <MolWeight> (331)
265.3314

>  <Cat> (331)
S1640

>  <Name> (331)
Albendazole (SKF-62979)

>  <Synonyms> (331)
SKF-62979

>  <Target> (331)
ADC Cytotoxin,Microtubule Associated

>  <Form> (331)
free base

>  <CAS> (331)
54965-21-8

>  <URL> (331)
http://selleckchem.com/products/Albendazole(Albenza).html

$$$$
ALDOCLOR-250 (chlorothiazide).cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
  7 16  2  0  0  0  0
  7 17  2  0  0  0  0
M  END
>  <Mol_ID> (332)
378

>  <Formula> (332)
C7H6ClN3O4S2

>  <MolWeight> (332)
295.72324

>  <Cat> (332)
S1641

>  <Name> (332)
Chlorothiazide

>  <Synonyms> (332)
N/A

>  <Target> (332)
Others

>  <Form> (332)
free base

>  <CAS> (332)
58-94-6

>  <URL> (332)
http://selleckchem.com/products/Chlorothiazide(Diuril).html

$$$$
ACTIGALL (ursodiol).cdx
csChFnd80/02212513432D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    7.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3896    6.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    5.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7065    6.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6669    5.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1028    7.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  5 18  1  1  0  0  0
  4 19  1  1  0  0  0
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
  2 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 23 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 17 23  1  0  0  0  0
 17 33  1  6  0  0  0
M  END
>  <Mol_ID> (333)
379

>  <Formula> (333)
C24H40O4

>  <MolWeight> (333)
392.572

>  <Cat> (333)
S1643

>  <Name> (333)
Ursodiol

>  <Synonyms> (333)
Ursodeoxycholic acid, UDCA

>  <Target> (333)
FXR

>  <Form> (333)
free base

>  <CAS> (333)
128-13-2

>  <URL> (333)
http://selleckchem.com/products/Ursodiol(Actigal).html

$$$$
ACTIN-N (nitrofurazone).cdx
csChFnd80/02212513432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3950    2.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650    2.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    3.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    3.2282    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0173    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073    1.9799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3596    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3495    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7018    1.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3471    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8690    4.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
M  END
>  <Mol_ID> (334)
380

>  <Formula> (334)
C6H6N4O4

>  <MolWeight> (334)
198.13624

>  <Cat> (334)
S1644

>  <Name> (334)
Nitrofural

>  <Synonyms> (334)
Nitrofurazone

>  <Target> (334)
Anti-infection

>  <Form> (334)
free base

>  <CAS> (334)
59-87-0

>  <URL> (334)
http://selleckchem.com/products/Nitrofurazone(ACTIN-N).html

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/02212513432D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (335)
381

>  <Formula> (335)
C16H14O3

>  <MolWeight> (335)
254.28056

>  <Cat> (335)
S1645

>  <Name> (335)
Ketoprofen

>  <Synonyms> (335)
RP-19583

>  <Target> (335)
COX

>  <Form> (335)
free base

>  <CAS> (335)
22071-15-4

>  <URL> (335)
http://selleckchem.com/products/Ketoprofen(Actron).html

$$$$
Adenosine.cdx
csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6157    3.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.7240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6943    1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0866    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6561    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1287    3.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    2.7773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730    3.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    5.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582    3.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    2.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    3.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678    4.4108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6937    5.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    6.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (336)
382

>  <Formula> (336)
C10H13N5O4

>  <MolWeight> (336)
267.24132

>  <Cat> (336)
S1647

>  <Name> (336)
Adenosine

>  <Synonyms> (336)
N/A

>  <Target> (336)
Adenosine Receptor,Nucleoside Analog/Antimetabolite

>  <Form> (336)
free base

>  <CAS> (336)
58-61-7

>  <URL> (336)
http://selleckchem.com/products/Adenosine(Adenocard).html

$$$$
Artemisinin.cdx
csChFnd80/02212513432D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.3912    4.5588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0912    3.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    3.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5019    4.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    5.4860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2405    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    5.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    3.4825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9200    4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153    5.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    6.2747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    6.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497    7.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    1.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512    2.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9757    2.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3636    1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    5.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    4.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    2.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  5 12  1  6  0  0  0
 11 13  1  6  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
  8 17  1  6  0  0  0
 16 18  1  1  0  0  0
 15 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  6  0  0  0
 21 22  1  0  0  0  0
  4 22  1  6  0  0  0
  3 23  1  1  0  0  0
M  END
>  <Mol_ID> (337)
383

>  <Formula> (337)
C15H22O5

>  <MolWeight> (337)
282.33218

>  <Cat> (337)
S1282

>  <Name> (337)
Artemisinin

>  <Synonyms> (337)
Qinghaosu,Artemisinine,Coartem,NSC 369397

>  <Target> (337)
ADC Cytotoxin,Anti-infection

>  <Form> (337)
free base

>  <CAS> (337)
63968-64-9

>  <URL> (337)
http://selleckchem.com/products/Artemisinin.html

$$$$
Artesunate.cdx
csChFnd80/02212513432D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.5918    3.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2242    3.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7998    1.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7430    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5350    2.4491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2103    4.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140    6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2519    6.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1497    5.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374    4.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9903    3.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9026    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698    3.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454    2.4331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2886    1.3985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7352    0.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    5.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2589    4.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    4.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2239    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    2.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    0.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    4.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  1 12  1  6  0  0  0
  6 13  1  6  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  3  1  0  0  0  0
  3 17  1  6  0  0  0
  9 18  1  0  0  0  0
  2 19  1  6  0  0  0
 18 19  1  0  0  0  0
  9 20  1  1  0  0  0
 11 21  1  1  0  0  0
 16 22  1  1  0  0  0
 15 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (338)
384

>  <Formula> (338)
C19H28O8

>  <MolWeight> (338)
384.42082

>  <Cat> (338)
S2265

>  <Name> (338)
Artesunate (WR-256283)

>  <Synonyms> (338)
WR-256283

>  <Target> (338)
ADC Cytotoxin,STAT

>  <Form> (338)
free base

>  <CAS> (338)
88495-63-0

>  <URL> (338)
http://selleckchem.com/products/Artesunate.html

$$$$
AT101.cdx
csChFnd80/02212513432D

 42 44  0  0  0  0  0  0  0  0999 V2000
    8.1705    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7705    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   12.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847   10.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 19 24  2  0  0  0  0
  6 16  1  0  0  0  0
 25 26  2  0  0  0  0
 13 25  1  0  0  0  0
 27 28  2  0  0  0  0
 23 27  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 20 29  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 10 32  1  0  0  0  0
 17 35  1  0  0  0  0
  7 36  1  0  0  0  0
 22 37  1  0  0  0  0
 12 38  1  0  0  0  0
 21 39  1  0  0  0  0
 11 40  1  0  0  0  0
  5 41  1  0  0  0  0
 15 42  1  0  0  0  0
M  CFW  18 BOND_GSTEREO 5
M  END
>  <Mol_ID> (339)
385

>  <Formula> (339)
C32H34O10

>  <MolWeight> (339)
578.60636

>  <Cat> (339)
S2812

>  <Name> (339)
(R)-(-)-Gossypol acetic acid

>  <Synonyms> (339)
AT-101 acetic acid, (-)-Gossypol acetic acid, (R)-Gossypol acetic acid

>  <Target> (339)
Apoptosis related,Autophagy,Bcl-2

>  <Form> (339)
free base

>  <CAS> (339)
866541-93-7

>  <URL> (339)
https://www.selleckchem.com/products/at101-acetic-acid.html

$$$$
ZOMIG (zolmitriptan).cdx
csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.2321    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5989    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2072    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5718    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0029    5.4764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3676    5.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0694    6.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3243    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  2  0  0  0  0
 16 15  1  1  0  0  0
M  END
>  <Mol_ID> (340)
386

>  <Formula> (340)
C16H21N3O2

>  <MolWeight> (340)
287.35684

>  <Cat> (340)
S1649

>  <Name> (340)
Zolmitriptan

>  <Synonyms> (340)
BW-311C90

>  <Target> (340)
5-HT Receptor

>  <Form> (340)
free base

>  <CAS> (340)
139264-17-8

>  <URL> (340)
http://selleckchem.com/products/Zolmitriptan(Zomig).html

$$$$
TYZEKA (telbivudine).cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3376    4.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    5.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.3180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9015    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    1.0842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6619    2.4365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4878    3.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9644    2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1776    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0486    2.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 10  5  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (341)
387

>  <Formula> (341)
C10H14N2O5

>  <MolWeight> (341)
242.22856

>  <Cat> (341)
S1651

>  <Name> (341)
Telbivudine

>  <Synonyms> (341)
NV 02B

>  <Target> (341)
Reverse Transcriptase

>  <Form> (341)
free base

>  <CAS> (341)
3424-98-4

>  <URL> (341)
http://selleckchem.com/products/Telbivudine(Sebivo).html

$$$$
BENOQUIN (monobenzone).cdx
csChFnd80/02212513432D

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
>  <Mol_ID> (342)
388

>  <Formula> (342)
C13H12O2

>  <MolWeight> (342)
200.23318

>  <Cat> (342)
S1652

>  <Name> (342)
Monobenzone

>  <Synonyms> (342)
Benoquin

>  <Target> (342)
Tyrosinase

>  <Form> (342)
free base

>  <CAS> (342)
103-16-2

>  <URL> (342)
http://selleckchem.com/products/Monobenzone(Benoquin).html

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/02212513432D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (343)
389

>  <Formula> (343)
C20H28O2

>  <MolWeight> (343)
300.43512

>  <Cat> (343)
S1653

>  <Name> (343)
Tretinoin (NSC 122758)

>  <Synonyms> (343)
Retinoic acid, All-trans Retinoic Acid, ATRA, Vitamin A acid, Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A,NSC 122758

>  <Target> (343)
Retinoid Receptor

>  <Form> (343)
free base

>  <CAS> (343)
302-79-4

>  <URL> (343)
http://selleckchem.com/products/Tretinoin(Aberela).html

$$$$
AZOLID (phenylbutazone).cdx
csChFnd80/02212513432D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.5403    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    3.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    7.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    6.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    1.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    6.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0898    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8801    1.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  2  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (344)
390

>  <Formula> (344)
C19H20N2O2

>  <MolWeight> (344)
308.3743

>  <Cat> (344)
S1654

>  <Name> (344)
Phenylbutazone

>  <Synonyms> (344)
Butazolidine

>  <Target> (344)
Immunology & Inflammation related

>  <Form> (344)
free base

>  <CAS> (344)
50-33-9

>  <URL> (344)
http://selleckchem.com/products/Phenylbutazone(Butazolidin).html

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/02212513432D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    1.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  8 15  1  1  0  0  0
 11 10  1  6  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 14 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (345)
391

>  <Formula> (345)
C24H21F2NO3

>  <MolWeight> (345)
409.4252464

>  <Cat> (345)
S1655

>  <Name> (345)
Ezetimibe (SCH-58235)

>  <Synonyms> (345)
SCH-58235

>  <Target> (345)
LDL

>  <Form> (345)
free base

>  <CAS> (345)
163222-33-1

>  <URL> (345)
http://selleckchem.com/products/Ezetimibe(Zetia).html

$$$$
TIKOSYN (dofetilide).cdx
csChFnd80/02212513432D

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6527    2.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3426    3.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
M  END
>  <Mol_ID> (346)
392

>  <Formula> (346)
C19H27N3O5S2

>  <MolWeight> (346)
441.56478

>  <Cat> (346)
S1658

>  <Name> (346)
Dofetilide

>  <Synonyms> (346)
UK-68798

>  <Target> (346)
Potassium Channel

>  <Form> (346)
free base

>  <CAS> (346)
115256-11-6

>  <URL> (346)
http://selleckchem.com/products/Dofetilide(Tikosyn).html

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/02212513432D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (347)
394

>  <Formula> (347)
C18H22O2

>  <MolWeight> (347)
270.36608

>  <Cat> (347)
S1665

>  <Name> (347)
Estrone

>  <Synonyms> (347)
N/A

>  <Target> (347)
Estrogen/progestogen Receptor

>  <Form> (347)
free base

>  <CAS> (347)
53-16-7

>  <URL> (347)
http://selleckchem.com/products/Estrone.html

$$$$
ANCOBON (flucytosine).cdx
csChFnd80/02212513432D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (348)
395

>  <Formula> (348)
C4H4FN3O

>  <MolWeight> (348)
129.0924632

>  <Cat> (348)
S1666

>  <Name> (348)
Flucytosine

>  <Synonyms> (348)
5-Fluorocytosine, 5-FC, NSC 103805, Ro 2-9915

>  <Target> (348)
Fungal

>  <Form> (348)
free base

>  <CAS> (348)
2022-85-7

>  <URL> (348)
http://selleckchem.com/products/Flucytosine(Ancobon).html

$$$$
Pregnenolone.cdx
csChFnd80/02212513432D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (349)
397

>  <Formula> (349)
C21H32O2

>  <MolWeight> (349)
316.47758

>  <Cat> (349)
S1914

>  <Name> (349)
Pregnenolone

>  <Synonyms> (349)
3¦Â-Hydroxy-5-pregnen-20-one

>  <Target> (349)
Estrogen/progestogen Receptor

>  <Form> (349)
free base

>  <CAS> (349)
145-13-1

>  <URL> (349)
http://selleckchem.com/products/pregnenolone.html

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/02212513432D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (350)
401

>  <Formula> (350)
C10H20N2S4

>  <MolWeight> (350)
296.5392

>  <Cat> (350)
S1680

>  <Name> (350)
Disulfiram (NSC 190940)

>  <Synonyms> (350)
NSC 190940, Tetraethylthiuram disulfide, TETD

>  <Target> (350)
Apoptosis related,COVID-19,Dehydrogenase,Pyroptosis

>  <Form> (350)
free base

>  <CAS> (350)
97-77-8

>  <URL> (350)
http://selleckchem.com/products/Disulfiram(Antabuse).html

$$$$
APRISO (mesalamine).cdx
csChFnd80/02212513432D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (351)
402

>  <Formula> (351)
C7H7NO3

>  <MolWeight> (351)
153.13538

>  <Cat> (351)
S1681

>  <Name> (351)
Mesalamine (5-ASA)

>  <Synonyms> (351)
5-Aminosalicylic acid, 5-ASA, Mesalazine, Apriso, Asacol, Pentasa, Canasa

>  <Target> (351)
Immunology & Inflammation related,I¦ÊB/IKK

>  <Form> (351)
free base

>  <CAS> (351)
89-57-6

>  <URL> (351)
http://selleckchem.com/products/Mesalamine(Lialda).html

$$$$
ATROVENT HFA (ipratropium bromide).cdx
csChFnd80/02212513432D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.0421    9.6192    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.3523    5.0254    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0495    4.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    5.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    6.3381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3523    7.7893    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.2163    5.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    4.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    8.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    8.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   10.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6034    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8116    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 18  1  0  0  0  0
M  END
>  <Mol_ID> (352)
403

>  <Formula> (352)
C20H30BrNO3

>  <MolWeight> (352)
412.3611

>  <Cat> (352)
S1683

>  <Name> (352)
Ipratropium Bromide

>  <Synonyms> (352)
N/A

>  <Target> (352)
AChR

>  <Form> (352)
Bromide

>  <CAS> (352)
22254-24-6

>  <URL> (352)
http://selleckchem.com/products/Ipratropium-bromide.html

$$$$
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx
csChFnd80/02212513432D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5636    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9112    7.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8977    8.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 17 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 37  1  6  0  0  0
 11 38  1  6  0  0  0
M  END
>  <Mol_ID> (353)
404

>  <Formula> (353)
C28H37FO7

>  <MolWeight> (353)
504.5875832

>  <Cat> (353)
S1688

>  <Name> (353)
Betamethasone Dipropionate

>  <Synonyms> (353)
SCH 11460

>  <Target> (353)
Glucocorticoid Receptor

>  <Form> (353)
Free Base

>  <CAS> (353)
5593-20-4

>  <URL> (353)
http://selleckchem.com/products/Betamethasone-Dipropionate(Diprolene).html

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/02212513432D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9394    5.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    6.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 17 26  1  6  0  0  0
 17 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
M  END
>  <Mol_ID> (354)
405

>  <Formula> (354)
C22H28O5

>  <MolWeight> (354)
372.45472

>  <Cat> (354)
S1689

>  <Name> (354)
Meprednisone

>  <Synonyms> (354)
NSC 527579, SCH 4358

>  <Target> (354)
Glucocorticoid Receptor

>  <Form> (354)
free base

>  <CAS> (354)
1247-42-3

>  <URL> (354)
http://selleckchem.com/products/Betapar(Meprednisone).html

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/02212513432D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 33  1  6  0  0  0
 11 34  1  6  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (355)
406

>  <Formula> (355)
C27H37FO6

>  <MolWeight> (355)
476.5774832

>  <Cat> (355)
S1690

>  <Name> (355)
Betamethasone Valerate

>  <Synonyms> (355)
N/A

>  <Target> (355)
Glucocorticoid Receptor

>  <Form> (355)
free base

>  <CAS> (355)
2152-44-5

>  <URL> (355)
http://selleckchem.com/products/Betamethasone-valerate(Betnovate).html

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/02212513432D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.9167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.2167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4061    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (356)
408

>  <Formula> (356)
C6H14O6S2

>  <MolWeight> (356)
246.30176

>  <Cat> (356)
S1692

>  <Name> (356)
Busulfan (NSC-750)

>  <Synonyms> (356)
NSC-750

>  <Target> (356)
Apoptosis related,DNA alkylator

>  <Form> (356)
free base

>  <CAS> (356)
55-98-1

>  <URL> (356)
http://selleckchem.com/products/Busulfan(Busulfex).html

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    5.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    4.5523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    5.5899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  5  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (357)
409

>  <Formula> (357)
C9H11F2N3O4

>  <MolWeight> (357)
263.1981464

>  <Cat> (357)
S1714

>  <Name> (357)
Gemcitabine (LY-188011)

>  <Synonyms> (357)
LY-188011, NSC 613327

>  <Target> (357)
Apoptosis related,Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (357)
Free Base

>  <CAS> (357)
95058-81-4

>  <URL> (357)
http://selleckchem.com/products/Gemcitabine(Gemzar).html

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/02212513432D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (358)
410

>  <Formula> (358)
C15H12N2O

>  <MolWeight> (358)
236.26858

>  <Cat> (358)
S1693

>  <Name> (358)
Carbamazepine

>  <Synonyms> (358)
NSC 169864

>  <Target> (358)
Autophagy,Sodium Channel

>  <Form> (358)
free base

>  <CAS> (358)
298-46-4

>  <URL> (358)
http://selleckchem.com/products/Carbamazepine(Carbatrol).html

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/02212513432D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    7.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    4.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 14 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
M  END
>  <Mol_ID> (359)
411

>  <Formula> (359)
C21H30O5

>  <MolWeight> (359)
362.4599

>  <Cat> (359)
S1696

>  <Name> (359)
Hydrocortisone (NSC 10483)

>  <Synonyms> (359)
Cortisol

>  <Target> (359)
Glucocorticoid Receptor

>  <Form> (359)
free base

>  <CAS> (359)
50-23-7

>  <URL> (359)
http://selleckchem.com/products/Hydrocortisone.html

$$$$
DESOWEN (desonide).cdx
csChFnd80/02212513432D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1186    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    5.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248    2.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8671    8.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 14 26  1  1  0  0  0
 12 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 17 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (360)
412

>  <Formula> (360)
C24H32O6

>  <MolWeight> (360)
416.50728

>  <Cat> (360)
S1701

>  <Name> (360)
Desonide

>  <Synonyms> (360)
N/A

>  <Target> (360)
Glucocorticoid Receptor

>  <Form> (360)
free base

>  <CAS> (360)
638-94-8

>  <URL> (360)
http://selleckchem.com/products/Desonide.html

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/02212513432D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.1388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4032    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    3.4388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7347    4.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    4.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    4.1388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    0.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1475    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744    2.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  2  0  0  0  0
  4  8  1  1  0  0  0
M  END
>  <Mol_ID> (361)
413

>  <Formula> (361)
C10H12N4O3

>  <MolWeight> (361)
236.22728

>  <Cat> (361)
S1702

>  <Name> (361)
Didanosine

>  <Synonyms> (361)
N/A

>  <Target> (361)
Reverse Transcriptase

>  <Form> (361)
free base

>  <CAS> (361)
69655-05-6

>  <URL> (361)
http://selleckchem.com/products/Didanosine(Videx).html

$$$$
ENDOMETRIN (progesterone).cdx
csChFnd80/02212513432D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3853    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727    6.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  5 21  1  1  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (362)
415

>  <Formula> (362)
C21H30O2

>  <MolWeight> (362)
314.4617

>  <Cat> (362)
S1705

>  <Name> (362)
Progesterone (NSC 9704)

>  <Synonyms> (362)
NSC 64377, Pregn-4-ene-3,20-dione,NSC 9704

>  <Target> (362)
Estrogen/progestogen Receptor

>  <Form> (362)
free base

>  <CAS> (362)
57-83-0

>  <URL> (362)
http://selleckchem.com/products/Progesterone(Prometrium).html

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/02212513432D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    4.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  5  1  6  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (363)
416

>  <Formula> (363)
C8H11N3O3S

>  <MolWeight> (363)
229.25624

>  <Cat> (363)
S1706

>  <Name> (363)
Lamivudine (BCH-189)

>  <Synonyms> (363)
GR109714X, BCH-189

>  <Target> (363)
COVID-19,Reverse Transcriptase

>  <Form> (363)
free base

>  <CAS> (363)
134678-17-4

>  <URL> (363)
http://selleckchem.com/products/Lamivudine(Epivir).html

$$$$
estradiol.cdx
csChFnd80/02212513432D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
M  END
>  <Mol_ID> (364)
417

>  <Formula> (364)
C18H24O2

>  <MolWeight> (364)
272.38196

>  <Cat> (364)
S1709

>  <Name> (364)
Estradiol

>  <Synonyms> (364)
17¦Â-estradiol, ¦Â-Estradiol, E2, 17¦Â-Oestradiol

>  <Target> (364)
Estrogen/progestogen Receptor,Interleukins

>  <Form> (364)
free base

>  <CAS> (364)
50-28-2

>  <URL> (364)
http://selleckchem.com/products/Estradiol.html

$$$$
EXJADE (deferasirox).cdx
csChFnd80/02212513432D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.4813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    4.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906    1.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    8.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    8.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   10.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5262    2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2409    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2308    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8685    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551    4.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 15 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 15  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (365)
418

>  <Formula> (365)
C21H15N3O4

>  <MolWeight> (365)
373.3615

>  <Cat> (365)
S1712

>  <Name> (365)
Deferasirox (ICL-670)

>  <Synonyms> (365)
CGP-72670, ICL-670

>  <Target> (365)
Ferroptosis,P450 (e.g. CYP17)

>  <Form> (365)
free base

>  <CAS> (365)
201530-41-8

>  <URL> (365)
http://selleckchem.com/products/Deferasirox(Exjade).html

$$$$
DCC-2036.cdx
csChFnd80/02212513432D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.3036    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    2.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    4.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    2.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1945    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    2.0728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    4.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    4.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    2.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    4.7398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    6.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    7.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    8.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    7.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    6.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   10.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   11.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   10.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
  2 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
M  END
>  <Mol_ID> (366)
419

>  <Formula> (366)
C30H28FN7O3

>  <MolWeight> (366)
553.5868232

>  <Cat> (366)
S2634

>  <Name> (366)
Rebastinib (DCC-2036)

>  <Synonyms> (366)
N/A

>  <Target> (366)
Bcr-Abl

>  <Form> (366)
free base

>  <CAS> (366)
1020172-07-9

>  <URL> (366)
http://selleckchem.com/products/dcc-2036.html

$$$$
FELDENE (piroxicam).cdx
csChFnd80/02212513432D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  2  0  0  0  0
 12 23  2  0  0  0  0
M  END
>  <Mol_ID> (367)
420

>  <Formula> (367)
C15H13N3O4S

>  <MolWeight> (367)
331.34642

>  <Cat> (367)
S1713

>  <Name> (367)
Piroxicam

>  <Synonyms> (367)
CP 16171

>  <Target> (367)
COX

>  <Form> (367)
free base

>  <CAS> (367)
36322-90-4

>  <URL> (367)
http://selleckchem.com/products/Piroxicam(Feldene).html

$$$$
GLIPIZIDE (glipizide).cdx
csChFnd80/02212513432D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    6.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    6.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  9 17  2  0  0  0  0
  7 18  2  0  0  0  0
  7 19  2  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (368)
421

>  <Formula> (368)
C21H27N5O4S

>  <MolWeight> (368)
445.53518

>  <Cat> (368)
S1715

>  <Name> (368)
Glipizide

>  <Synonyms> (368)
CP-28720,K 4024

>  <Target> (368)
Potassium Channel

>  <Form> (368)
free base

>  <CAS> (368)
29094-61-9

>  <URL> (368)
http://selleckchem.com/products/Glipizide(Glucotrol).html

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/02212513432D

 34 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    9.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.9702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    9.0702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    9.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    9.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    7.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    5.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    5.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518    5.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    5.8351    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600    5.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   11.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    7.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    4.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2725    6.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4849    5.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849    5.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8748    4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5137    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0873    5.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8648    3.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4188    7.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    3.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682    2.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2682    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2582    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8021    3.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6058    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2481    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  2  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (369)
423

>  <Formula> (369)
C20H32N5O8P

>  <MolWeight> (369)
501.470541

>  <Cat> (369)
S1718

>  <Name> (369)
Adefovir Dipivoxil (GS 0840)

>  <Synonyms> (369)
GS 0840

>  <Target> (369)
Reverse Transcriptase

>  <Form> (369)
free base

>  <CAS> (369)
142340-99-6

>  <URL> (369)
http://selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

$$$$
IMURAN (azathioprine).cdx
csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.2157    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7950    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    7.2210    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4377    6.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    8.5904    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6467    2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (370)
425

>  <Formula> (370)
C9H7N7O2S

>  <MolWeight> (370)
277.26258

>  <Cat> (370)
S1721

>  <Name> (370)
Azathioprine

>  <Synonyms> (370)
BW 57-322

>  <Target> (370)
Rho

>  <Form> (370)
free base

>  <CAS> (370)
446-86-6

>  <URL> (370)
http://selleckchem.com/products/Azathioprine(Azasan).html

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/02212513432D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9021    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    6.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    6.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054    5.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2748    6.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7074    7.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7706    8.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012    8.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    7.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0720    7.6982    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 17 24  2  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (371)
426

>  <Formula> (371)
C19H16ClNO4

>  <MolWeight> (371)
357.78764

>  <Cat> (371)
S1723

>  <Name> (371)
Indomethacin (NSC-77541)

>  <Synonyms> (371)
Indometacin,NSC-77541

>  <Target> (371)
COX

>  <Form> (371)
free base

>  <CAS> (371)
53-86-1

>  <URL> (371)
http://selleckchem.com/products/Indomethacin(Indocid).html

$$$$
Levonorgestrel.cdx
csChFnd80/02212513432D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3065    5.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4263    6.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 17 25  1  6  0  0  0
 25 26  3  0  0  0  0
 21 27  1  0  0  0  0
M  END
>  <Mol_ID> (372)
427

>  <Formula> (372)
C21H28O2

>  <MolWeight> (372)
312.44582

>  <Cat> (372)
S1727

>  <Name> (372)
Levonorgestrel

>  <Synonyms> (372)
D-Norgestrel

>  <Target> (372)
Estrogen/progestogen Receptor

>  <Form> (372)
free base

>  <CAS> (372)
797-63-7

>  <URL> (372)
http://selleckchem.com/products/Levonorgestrel(Levonelle).html

$$$$
LOPID (gemfibrozil).cdx
csChFnd80/02212513432D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1979    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (373)
428

>  <Formula> (373)
C15H22O3

>  <MolWeight> (373)
250.33338

>  <Cat> (373)
S1729

>  <Name> (373)
Gemfibrozil

>  <Synonyms> (373)
CI-719

>  <Target> (373)
PPAR

>  <Form> (373)
free base

>  <CAS> (373)
25812-30-0

>  <URL> (373)
http://selleckchem.com/products/Gemfibrozil(Lopid).html

$$$$
LOZOL (indapamide).cdx
csChFnd80/02212513432D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.6425    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6425    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    5.1210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    2.3259    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5756    1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9756    1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342    0.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    2.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    0.9335    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3062    4.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <Mol_ID> (374)
429

>  <Formula> (374)
C16H16ClN3O3S

>  <MolWeight> (374)
365.83454

>  <Cat> (374)
S1730

>  <Name> (374)
Indapamide

>  <Synonyms> (374)
N/A

>  <Target> (374)
Others

>  <Form> (374)
free base

>  <CAS> (374)
26807-65-8

>  <URL> (374)
http://selleckchem.com/products/Indapamide(Lozol).html

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/02212513432D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876    6.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  6  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
M  END
>  <Mol_ID> (375)
430

>  <Formula> (375)
C22H30O5

>  <MolWeight> (375)
374.4706

>  <Cat> (375)
S1733

>  <Name> (375)
Methylprednisolone (NSC-19987)

>  <Synonyms> (375)
NSC-19987,U 7532

>  <Target> (375)
ACE,Apoptosis related,Autophagy,Glucocorticoid Receptor,Immunology & Inflammation related,Interleukins

>  <Form> (375)
free base

>  <CAS> (375)
83-43-2

>  <URL> (375)
http://selleckchem.com/products/Methylprednisolone.html

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/02212513432D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.2279    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
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 18 19  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (376)
431

>  <Formula> (376)
C14H13N3O4S2

>  <MolWeight> (376)
351.40072

>  <Cat> (376)
S1734

>  <Name> (376)
Meloxicam

>  <Synonyms> (376)
N/A

>  <Target> (376)
COX

>  <Form> (376)
free base

>  <CAS> (376)
71125-38-7

>  <URL> (376)
http://selleckchem.com/products/Meloxicam(Mobic).html

$$$$
Mesna.cdx
csChFnd80/02212513432D

  8  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
M  END
>  <Mol_ID> (377)
432

>  <Formula> (377)
C2H5NaO3S2

>  <MolWeight> (377)
164.17907

>  <Cat> (377)
S1735

>  <Name> (377)
Mesna

>  <Synonyms> (377)
N/A

>  <Target> (377)
Others

>  <Form> (377)
Sodium Salt

>  <CAS> (377)
19767-45-4

>  <URL> (377)
http://selleckchem.com/products/Mesna(Uromitexan).html

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/02212513432D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (378)
433

>  <Formula> (378)
C11H15NO5

>  <MolWeight> (378)
241.2405

>  <Cat> (378)
S1736

>  <Name> (378)
Methocarbamol

>  <Synonyms> (378)
AHR 85

>  <Target> (378)
Carbonic Anhydrase

>  <Form> (378)
free base

>  <CAS> (378)
532-03-6

>  <URL> (378)
http://selleckchem.com/products/Methocarbamol(Robaxin).html

$$$$
MICARDIS (telmisartan).cdx
csChFnd80/02212513432D

 39 44  0  0  0  0  0  0  0  0999 V2000
    2.4165   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   12.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    1.8769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993    3.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    4.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4063    3.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6253    5.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    5.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7555    7.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029    7.9630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7839    9.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012    9.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7656    8.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6650   10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1633   11.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   11.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2460    7.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 15 10  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 22 23  2  0  0  0  0
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 25 21  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 31 34  1  0  0  0  0
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 37 32  1  0  0  0  0
 30 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
>  <Mol_ID> (379)
434

>  <Formula> (379)
C33H30N4O2

>  <MolWeight> (379)
514.6169

>  <Cat> (379)
S1738

>  <Name> (379)
Telmisartan

>  <Synonyms> (379)
BIBR 277

>  <Target> (379)
Angiotensin Receptor

>  <Form> (379)
free base

>  <CAS> (379)
144701-48-4

>  <URL> (379)
http://selleckchem.com/products/Telmisartan(Micardis).html

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/02212513432D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    2.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    4.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    4.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    5.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    6.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (380)
435

>  <Formula> (380)
C10H7N3S

>  <MolWeight> (380)
201.24768

>  <Cat> (380)
S1739

>  <Name> (380)
Thiabendazole

>  <Synonyms> (380)
N/A

>  <Target> (380)
P450 (e.g. CYP17)

>  <Form> (380)
free base

>  <CAS> (380)
148-79-8

>  <URL> (380)
http://selleckchem.com/products/Thiabendazole.html

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/02212513432D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    6.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    6.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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 10 11  1  0  0  0  0
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 12  4  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  8  1  0  0  0  0
 12 17  1  0  0  0  0
  6 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  2  1  0  0  0  0
M  END
>  <Mol_ID> (381)
437

>  <Formula> (381)
C15H14N4O

>  <MolWeight> (381)
266.29786

>  <Cat> (381)
S1742

>  <Name> (381)
Nevirapine (NSC 641530)

>  <Synonyms> (381)
NSC 641530,NVP

>  <Target> (381)
Reverse Transcriptase

>  <Form> (381)
free base

>  <CAS> (381)
129618-40-2

>  <URL> (381)
http://selleckchem.com/products/Nevirapine(Viramune).html

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/02212513432D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.6073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4955    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
  5 16  1  0  0  0  0
  1 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  2  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (382)
438

>  <Formula> (382)
C21H26N2O7

>  <MolWeight> (382)
418.44034

>  <Cat> (382)
S1747

>  <Name> (382)
Nimodipine

>  <Synonyms> (382)
BAY E 9736

>  <Target> (382)
Autophagy,Calcium Channel

>  <Form> (382)
free base

>  <CAS> (382)
66085-59-4

>  <URL> (382)
http://selleckchem.com/products/Nimodipine(Nimotop).html

$$$$
OXYTROL (oxybutynin).cdx
csChFnd80/02212513432D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.9397    4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    6.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    6.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6800    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8855    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    3.4896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3020    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0926    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5098    3.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3050    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (383)
439

>  <Formula> (383)
C22H31NO3

>  <MolWeight> (383)
357.48644

>  <Cat> (383)
S1754

>  <Name> (383)
Oxybutynin

>  <Synonyms> (383)
N/A

>  <Target> (383)
AChR

>  <Form> (383)
Free Base

>  <CAS> (383)
5633-20-5

>  <URL> (383)
http://selleckchem.com/products/Oxybutynin(Ditropan).html

$$$$
Pitavastatin calcium.cdx
csChFnd80/02212513432D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    9.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    8.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    8.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   13.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   16.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   17.8076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   12.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   12.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   11.1190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   10.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   10.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   11.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935   13.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934   14.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146   15.6518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721   14.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511   11.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -2.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   -2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   -2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    4.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    6.3279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   -0.3608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   -1.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724    0.4686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934    2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146    4.1721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721    2.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511    0.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 12  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  3  0  0  0
 24 23  1  0  0  0  0
 24 25  1  6  0  0  0
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 29 30  1  0  0  0  0
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 39 40  2  0  0  0  0
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 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
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 45 43  1  0  0  0  0
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 46 47  2  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 46  1  0  0  0  0
 49 52  1  0  0  0  0
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 53 54  2  3  0  0  0
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 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 58 63  1  6  0  0  0
M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (384)
440

>  <Formula> (384)
C50H46CaF2N2O8

>  <MolWeight> (384)
880.9836464

>  <Cat> (384)
S1759

>  <Name> (384)
Pitavastatin (NK-104) calcium

>  <Synonyms> (384)
NK-104, P-872441, itavastatin, nisvastatin

>  <Target> (384)
Apoptosis related,Autophagy,COVID-19,HMG-CoA Reductase,Mitophagy

>  <Form> (384)
Calcium salt

>  <CAS> (384)
147526-32-7

>  <URL> (384)
http://selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
QUETIAPINE FUMARATE (quetiapine fumarate).cdx
csChFnd80/02212513432D

 62 67  0  0  0  0  0  0  0  0999 V2000
    9.8895    4.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1020    5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5184    5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7266    4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9349    5.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7266    3.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1020    7.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   14.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   13.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   12.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   11.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607   12.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491   14.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   10.4018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    9.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120    9.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324   11.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 24  1  0  0  0  0
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 46 40  1  0  0  0  0
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 49 50  2  0  0  0  0
 50 44  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 54 55  1  0  0  0  0
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 56 51  1  0  0  0  0
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 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END
>  <Mol_ID> (385)
442

>  <Formula> (385)
C46H54N6O8S2

>  <MolWeight> (385)
883.08636

>  <Cat> (385)
S1763

>  <Name> (385)
Quetiapine (ICI-204636) fumarate

>  <Synonyms> (385)
ICI-204636 fumarate

>  <Target> (385)
Dopamine Receptor

>  <Form> (385)
Fumarate

>  <CAS> (385)
111974-72-2

>  <URL> (385)
http://selleckchem.com/products/Quetiapine-fumarate(Seroquel).html

$$$$
SPECTRACEF (cefditoren pivoxil).cdx
csChFnd80/02212513432D

 42 45  0  0  0  0  0  0  0  0999 V2000
    9.6186    4.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4684    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4684    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560    5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2186    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2186    3.0817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5470    1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9394    0.8659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5088    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    5.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8735    2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8722    8.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0847    7.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3875    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    2.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  8  2  0  0  0  0
 11 16  2  0  0  0  0
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  2 18  1  1  0  0  0
  6 19  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 12 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
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 35 38  2  0  0  0  0
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 41 35  1  0  0  0  0
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M  END
>  <Mol_ID> (386)
443

>  <Formula> (386)
C25H28N6O7S3

>  <MolWeight> (386)
620.72082

>  <Cat> (386)
S1768

>  <Name> (386)
Cefditoren Pivoxil

>  <Synonyms> (386)
ME-1207

>  <Target> (386)
Antibiotics,Bacterial

>  <Form> (386)
free base

>  <CAS> (386)
117467-28-4

>  <URL> (386)
http://selleckchem.com/products/Cefditoren-pivoxil.html

$$$$
SULFADIAZINE (sulfadiazine).cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16  9  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (387)
444

>  <Formula> (387)
C10H10N4O2S

>  <MolWeight> (387)
250.277

>  <Cat> (387)
S1770

>  <Name> (387)
Sulfadiazine

>  <Synonyms> (387)
N/A

>  <Target> (387)
Antibiotics

>  <Form> (387)
free base

>  <CAS> (387)
68-35-9

>  <URL> (387)
http://selleckchem.com/products/Sulfadiazine.html

$$$$
TARACTAN (chlorprothixene).cdx
csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (388)
445

>  <Formula> (388)
C18H18ClNS

>  <MolWeight> (388)
315.86022

>  <Cat> (388)
S1771

>  <Name> (388)
Chlorprothixene

>  <Synonyms> (388)
Minithixen,Truxal

>  <Target> (388)
Dopamine Receptor

>  <Form> (388)
free base

>  <CAS> (388)
113-59-7

>  <URL> (388)
http://selleckchem.com/products/Chlorprothixene.html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/02212513432D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (389)
447

>  <Formula> (389)
C5H5N5S

>  <MolWeight> (389)
167.1917

>  <Cat> (389)
S1774

>  <Name> (389)
Thioguanine (NSC 752)

>  <Synonyms> (389)
NSC 752,6-Thioguanine, 2-Amino-6-purinethiol

>  <Target> (389)
DNA Methyltransferase

>  <Form> (389)
free base

>  <CAS> (389)
154-42-7

>  <URL> (389)
http://selleckchem.com/products/Thioguanine.html

$$$$
Thiotepa.cdx
csChFnd80/02212513432D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.6124    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
>  <Mol_ID> (390)
448

>  <Formula> (390)
C6H12N3PS

>  <MolWeight> (390)
189.218341

>  <Cat> (390)
S1775

>  <Name> (390)
Thiotepa

>  <Synonyms> (390)
Tiofosyl, Tiofosfamid, Triethylenethiophosphoramide

>  <Target> (390)
Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (390)
free base

>  <CAS> (390)
52-24-4

>  <URL> (390)
http://selleckchem.com/products/thiotepa-thioplex.html

$$$$
TRECATOR (ethionamide).cdx
csChFnd80/02212513432D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (391)
449

>  <Formula> (391)
C8H10N2S

>  <MolWeight> (391)
166.2434

>  <Cat> (391)
S1777

>  <Name> (391)
Ethionamide

>  <Synonyms> (391)
Bayer 5312

>  <Target> (391)
Antibiotics

>  <Form> (391)
free base

>  <CAS> (391)
536-33-4

>  <URL> (391)
http://selleckchem.com/products/Ethionamide.html

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/02212513432D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.7782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.8709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.1758    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2880    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  6  0  0  0
 19 20  1  0  0  0  0
 13  3  1  6  0  0  0
M  END
>  <Mol_ID> (392)
450

>  <Formula> (392)
C10H11F3N2O5

>  <MolWeight> (392)
296.1999496

>  <Cat> (392)
S1778

>  <Name> (392)
Trifluridine (NSC 75520)

>  <Synonyms> (392)
NSC 529182, NSC 75520, Viroptic, Trifluorothymidine, TFT

>  <Target> (392)
DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (392)
free base

>  <CAS> (392)
70-00-8

>  <URL> (392)
http://selleckchem.com/products/Trifluridine(Viroptic).html

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7390    7.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3867    7.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3134    5.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    5.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5015    6.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2390    8.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    8.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    2.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    3.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  5  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (393)
451

>  <Formula> (393)
C8H12N4O5

>  <MolWeight> (393)
244.20468

>  <Cat> (393)
S1782

>  <Name> (393)
Azacitidine (5-Azacytidine)

>  <Synonyms> (393)
5-AzaC,Ladakamycin, AZA,5-Aza, CC-486,NSC 102816,5-Azacytidine

>  <Target> (393)
Autophagy,DNA Methyltransferase,Nucleoside Analog/Antimetabolite

>  <Form> (393)
free base

>  <CAS> (393)
320-67-2

>  <URL> (393)
http://selleckchem.com/products/Azacitidine(Vidaza).html

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5190    5.6872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5190    7.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1875    7.5199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3646    6.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    7.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    9.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  6  0  0  0
 12 17  1  6  0  0  0
 13 18  1  1  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (394)
452

>  <Formula> (394)
C10H13N5O4

>  <MolWeight> (394)
267.24132

>  <Cat> (394)
S1784

>  <Name> (394)
Vidarabine

>  <Synonyms> (394)
N/A

>  <Target> (394)
DNA/RNA Synthesis

>  <Form> (394)
free base

>  <CAS> (394)
5536-17-4

>  <URL> (394)
http://selleckchem.com/products/Vidarabine(Vira-A).html

$$$$
VUMON (teniposide).cdx
csChFnd80/02212513432D

 47 54  0  0  0  0  0  0  0  0999 V2000
   10.6902    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4777    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6902    4.1903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9026    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1108    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1108    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4373    3.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068    2.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3326    1.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6801    3.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8488    6.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6364    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8488    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0613    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1937   10.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2  7  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 33 28  1  0  0  0  0
 30 34  1  6  0  0  0
 28 27  1  6  0  0  0
 29 35  1  1  0  0  0
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 46 47  1  0  0  0  0
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 31 36  1  1  0  0  0
M  END
>  <Mol_ID> (395)
453

>  <Formula> (395)
C32H32O13S

>  <MolWeight> (395)
656.65368

>  <Cat> (395)
S1787

>  <Name> (395)
Teniposide

>  <Synonyms> (395)
NSC 122819, VM-26

>  <Target> (395)
Topoisomerase

>  <Form> (395)
free base

>  <CAS> (395)
29767-20-2

>  <URL> (395)
http://selleckchem.com/products/Teniposide(Vumon).html

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/02212513432D

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    4.8497    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871   12.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  3 13  1  6  0  0  0
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 33 20  1  0  0  0  0
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 31 35  1  0  0  0  0
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M  END
>  <Mol_ID> (396)
454

>  <Formula> (396)
C43H51N3O11

>  <MolWeight> (396)
785.87854

>  <Cat> (396)
S1790

>  <Name> (396)
Rifaximin

>  <Synonyms> (396)
N/A

>  <Target> (396)
DNA/RNA Synthesis

>  <Form> (396)
free base

>  <CAS> (396)
80621-81-4

>  <URL> (396)
http://selleckchem.com/products/Rifaximin(Xifaxan).html

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/02212513432D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (397)
455

>  <Formula> (397)
C25H38O5

>  <MolWeight> (397)
418.56622

>  <Cat> (397)
S1792

>  <Name> (397)
Simvastatin (MK 733)

>  <Synonyms> (397)
MK-0733, MK 733

>  <Target> (397)
Apoptosis related,Autophagy,Ferroptosis,HMG-CoA Reductase,Mitophagy

>  <Form> (397)
free base

>  <CAS> (397)
79902-63-9

>  <URL> (397)
http://selleckchem.com/products/Simvastatin(Zocor).html

$$$$
ALTACE (ramipril).cdx
csChFnd80/02212513432D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4618    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164    4.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1858    4.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8858    5.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9490    6.8597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1164    3.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532    2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3321    3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2391    8.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2023    9.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659    8.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 16 15  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 19  1  6  0  0  0
 22 27  1  6  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (398)
456

>  <Formula> (398)
C23H32N2O5

>  <MolWeight> (398)
416.51058

>  <Cat> (398)
S1793

>  <Name> (398)
Ramipril

>  <Synonyms> (398)
HOE-498

>  <Target> (398)
ACE,RAAS

>  <Form> (398)
free base

>  <CAS> (398)
87333-19-5

>  <URL> (398)
http://selleckchem.com/products/Ramipril(Altace).html

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/02212513432D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (399)
457

>  <Formula> (399)
C20H21ClO4

>  <MolWeight> (399)
360.83134

>  <Cat> (399)
S1794

>  <Name> (399)
Fenofibrate (NSC-281319)

>  <Synonyms> (399)
NSC-281319

>  <Target> (399)
Autophagy,P450 (e.g. CYP17),PPAR

>  <Form> (399)
free base

>  <CAS> (399)
49562-28-9

>  <URL> (399)
http://selleckchem.com/products/Fenofibrate(Tricor).html

$$$$
RANEXA (ranolazine).cdx
csChFnd80/02212513432D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (400)
458

>  <Formula> (400)
C24H33N3O4

>  <MolWeight> (400)
427.53652

>  <Cat> (400)
S1799

>  <Name> (400)
Ranolazine

>  <Synonyms> (400)
CVT 303, RS 43285-003

>  <Target> (400)
Calcium Channel

>  <Form> (400)
Free Base

>  <CAS> (400)
95635-55-5

>  <URL> (400)
http://selleckchem.com/products/Ranolazine(Ranexa).html

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/02212513432D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    4.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3117    3.5905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5199    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9364    4.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    1.4905    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.3570    0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    2.1905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5695    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    4.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (401)
459

>  <Formula> (401)
C13H23ClN4O3S

>  <MolWeight> (401)
350.86472

>  <Cat> (401)
S1801

>  <Name> (401)
Ranitidine Hydrochloride

>  <Synonyms> (401)
AH19065

>  <Target> (401)
Histamine Receptor

>  <Form> (401)
Hydrochloride

>  <CAS> (401)
66357-59-3

>  <URL> (401)
http://selleckchem.com/products/Ranitidine-hydrochloride(Zantac).html

$$$$
Acipimox.cdx
csChFnd80/02212513432D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (402)
460

>  <Formula> (402)
C6H6N2O3

>  <MolWeight> (402)
154.12344

>  <Cat> (402)
S1806

>  <Name> (402)
Acipimox

>  <Synonyms> (402)
Olbemox,K-9321

>  <Target> (402)
Others

>  <Form> (402)
free base

>  <CAS> (402)
51037-30-0

>  <URL> (402)
http://selleckchem.com/products/Acipimox.html

$$$$
ADALAT (nifedipine).cdx
csChFnd80/02212513432D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6247    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019    5.2575    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3884    4.2710    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7629    6.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (403)
462

>  <Formula> (403)
C17H18N2O6

>  <MolWeight> (403)
346.33462

>  <Cat> (403)
S1808

>  <Name> (403)
Nifedipine (BAY-a-1040)

>  <Synonyms> (403)
BAY-a-1040

>  <Target> (403)
Calcium Channel

>  <Form> (403)
free base

>  <CAS> (403)
21829-25-4

>  <URL> (403)
http://selleckchem.com/products/Nifedipine(Adalat).html

$$$$
Amiloride hydrochloride.cdx
csChFnd80/02212513432D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    5.3651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  2  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (404)
463

>  <Formula> (404)
C6H9Cl2N7O

>  <MolWeight> (404)
266.08796

>  <Cat> (404)
S1811

>  <Name> (404)
Amiloride (MK-870) HCl

>  <Synonyms> (404)
MK-870 HCl

>  <Target> (404)
Calcium Channel,Serine Protease,Sodium Channel

>  <Form> (404)
Hydrochloride

>  <CAS> (404)
2016-88-8

>  <URL> (404)
http://selleckchem.com/products/Amiloride-hydrochloride(Midamor).html

$$$$
CAPITROL (chloroxine).cdx
csChFnd80/02212513432D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (405)
467

>  <Formula> (405)
C9H5Cl2NO

>  <MolWeight> (405)
214.0481

>  <Cat> (405)
S1839

>  <Name> (405)
Chloroxine

>  <Synonyms> (405)
N/A

>  <Target> (405)
Bacterial

>  <Form> (405)
free base

>  <CAS> (405)
773-76-2

>  <URL> (405)
http://selleckchem.com/products/Chloroxine.html

$$$$
CEENU (lomustine).cdx
csChFnd80/02212513432D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (406)
468

>  <Formula> (406)
C9H16ClN3O2

>  <MolWeight> (406)
233.69524

>  <Cat> (406)
S1840

>  <Name> (406)
Lomustine

>  <Synonyms> (406)
NSC79037, Gleostine, CeeNU, CCNU

>  <Target> (406)
DNA/RNA Synthesis

>  <Form> (406)
free base

>  <CAS> (406)
13010-47-4

>  <URL> (406)
http://selleckchem.com/products/Lomustine(CeeNU).html

$$$$
cimetidine.cdx
csChFnd80/02212513432D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.8200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    4.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.4307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4276    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (407)
470

>  <Formula> (407)
C10H16N6S

>  <MolWeight> (407)
252.33924

>  <Cat> (407)
S1845

>  <Name> (407)
Cimetidine

>  <Synonyms> (407)
SKF-92334

>  <Target> (407)
Histamine Receptor

>  <Form> (407)
free base

>  <CAS> (407)
51481-61-9

>  <URL> (407)
http://selleckchem.com/products/Cimetidine(Tagamet).html

$$$$
clemastine fumarate.cdx
csChFnd80/02212513432D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.2569    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    6.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    6.4325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8404    4.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9368    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0386    2.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    5.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    6.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    7.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    8.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    5.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  8 17  1  1  0  0  0
  8 18  1  6  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 13 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (408)
471

>  <Formula> (408)
C25H30ClNO5

>  <MolWeight> (408)
459.9624

>  <Cat> (408)
S1847

>  <Name> (408)
Clemastine (HS-592) fumarate

>  <Synonyms> (408)
HS-592 fumarate, Meclastine fumarate

>  <Target> (408)
Autophagy,Histamine Receptor,mTOR

>  <Form> (408)
Fumarate

>  <CAS> (408)
14976-57-9

>  <URL> (408)
http://selleckchem.com/products/Clemastine-Fumarate.html

$$$$
Daidzein.cdx
csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (409)
472

>  <Formula> (409)
C15H10O4

>  <MolWeight> (409)
254.2375

>  <Cat> (409)
S1849

>  <Name> (409)
Daidzein

>  <Synonyms> (409)
N/A

>  <Target> (409)
PPAR

>  <Form> (409)
free base

>  <CAS> (409)
486-66-8

>  <URL> (409)
http://selleckchem.com/products/Daidzein.html

$$$$
Methylthiouracil.cdx
csChFnd80/02212513432D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  2  0  0  0  0
  1  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (410)
473

>  <Formula> (410)
C5H6N2OS

>  <MolWeight> (410)
142.17894

>  <Cat> (410)
S3138

>  <Name> (410)
Methylthiouracil

>  <Synonyms> (410)
NSC-193526, NSC-9378,MTU

>  <Target> (410)
ERK,Interleukins,NF-¦ÊB,TNF-alpha

>  <Form> (410)
free base

>  <CAS> (410)
56-04-2

>  <URL> (410)
http://selleckchem.com/products/methylthiouracil.html

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/02212513432D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (411)
474

>  <Formula> (411)
C6H7N3O

>  <MolWeight> (411)
137.13928

>  <Cat> (411)
S1937

>  <Name> (411)
Isoniazid

>  <Synonyms> (411)
N/A

>  <Target> (411)
Fatty Acid Synthase

>  <Form> (411)
free base

>  <CAS> (411)
54-85-3

>  <URL> (411)
http://selleckchem.com/products/Isoniazid(Tubizid).html

$$$$
LEXXEL (enalapril maleate).cdx
csChFnd80/02212513432D

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    2.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1438    3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4414    4.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0672    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4949    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8263    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4606    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1630    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5679    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2703    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5679    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1630    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6703    2.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0606    2.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 28 35  2  0  0  0  0
M  END
>  <Mol_ID> (412)
476

>  <Formula> (412)
C24H32N2O9

>  <MolWeight> (412)
492.51888

>  <Cat> (412)
S1941

>  <Name> (412)
Enalapril Maleate

>  <Synonyms> (412)
MK-421 Maleate

>  <Target> (412)
ACE,RAAS

>  <Form> (412)
Maleate

>  <CAS> (412)
76095-16-4

>  <URL> (412)
http://selleckchem.com/products/Enalapril-maleate(Vasotec).html

$$$$
MENADIONE (menadione).cdx
csChFnd80/02212513432D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (413)
477

>  <Formula> (413)
C11H8O2

>  <MolWeight> (413)
172.18002

>  <Cat> (413)
S1949

>  <Name> (413)
Menadione (NSC 4170)

>  <Synonyms> (413)
Vitamin K3,NSC 4170

>  <Target> (413)
CDK,DNA/RNA Synthesis,phosphatase

>  <Form> (413)
free base

>  <CAS> (413)
58-27-5

>  <URL> (413)
http://selleckchem.com/products/Menadione.html

$$$$
Metformin hydrochloride.cdx
csChFnd80/02212513432D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    1.9976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (414)
478

>  <Formula> (414)
C4H12ClN5

>  <MolWeight> (414)
165.62458

>  <Cat> (414)
S1950

>  <Name> (414)
Metformin HCl

>  <Synonyms> (414)
1,1-Dimethylbiguanide HCl

>  <Target> (414)
Autophagy,Carbohydrate Metabolism,JNK,Mitophagy,p38 MAPK

>  <Form> (414)
Hydrochloride

>  <CAS> (414)
1115-70-4

>  <URL> (414)
http://selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Methoxsalen.cdx
csChFnd80/02212513432D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (415)
479

>  <Formula> (415)
C12H8O4

>  <MolWeight> (415)
216.18952

>  <Cat> (415)
S1952

>  <Name> (415)
Methoxsalen

>  <Synonyms> (415)
Xanthotoxin, NCI-C55903

>  <Target> (415)
P450 (e.g. CYP17)

>  <Form> (415)
free base

>  <CAS> (415)
298-81-7

>  <URL> (415)
http://selleckchem.com/products/Methoxsalen(Oxsoralen).html

$$$$
MYSOLINE (primidone).cdx
csChFnd80/02212513432D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    3.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  5 16  2  0  0  0  0
M  END
>  <Mol_ID> (416)
481

>  <Formula> (416)
C12H14N2O2

>  <MolWeight> (416)
218.25176

>  <Cat> (416)
S1965

>  <Name> (416)
Primidone

>  <Synonyms> (416)
NCI-C56360

>  <Target> (416)
Sodium Channel

>  <Form> (416)
free base

>  <CAS> (416)
125-33-7

>  <URL> (416)
http://selleckchem.com/products/Primidone(Mysoline).html

$$$$
Nefiracetam.cdx
csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 11  5  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
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 17  2  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (417)
482

>  <Formula> (417)
C14H18N2O2

>  <MolWeight> (417)
246.30492

>  <Cat> (417)
S1969

>  <Name> (417)
Nefiracetam

>  <Synonyms> (417)
DZL 221

>  <Target> (417)
GABA Receptor

>  <Form> (417)
free base

>  <CAS> (417)
77191-36-7

>  <URL> (417)
http://selleckchem.com/products/Nefiracetam(Translon).html

$$$$
Nicorandil.cdx
csChFnd80/02212513432D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9035    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (418)
483

>  <Formula> (418)
C8H9N3O4

>  <MolWeight> (418)
211.17476

>  <Cat> (418)
S1971

>  <Name> (418)
Nicorandil

>  <Synonyms> (418)
SG-75

>  <Target> (418)
Potassium Channel

>  <Form> (418)
free base

>  <CAS> (418)
65141-46-0

>  <URL> (418)
http://selleckchem.com/products/Nicorandil(Ikorel).html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/02212513432D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (419)
484

>  <Formula> (419)
C32H37NO8

>  <MolWeight> (419)
563.63808

>  <Cat> (419)
S1972

>  <Name> (419)
Tamoxifen (ICI 46474) Citrate

>  <Synonyms> (419)
Istubal,ICI 46474 Citrate

>  <Target> (419)
Apoptosis related,Autophagy,Estrogen/progestogen Receptor,HSP (HSP90)

>  <Form> (419)
Citrate

>  <CAS> (419)
54965-24-1

>  <URL> (419)
http://selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
PF 3716556.cdx
csChFnd80/02212513432D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.4038    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7975    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6204    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0155    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  7 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
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 21 18  2  0  0  0  0
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 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (420)
485

>  <Formula> (420)
C22H26N4O3

>  <MolWeight> (420)
394.46684

>  <Cat> (420)
S2222

>  <Name> (420)
PF-3716556

>  <Synonyms> (420)
N/A

>  <Target> (420)
ATPase,Proton Pump

>  <Form> (420)
Free Base

>  <CAS> (420)
928774-43-0

>  <URL> (420)
http://selleckchem.com/products/PF-3716556.html

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/02212513432D

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.4333    7.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    2.2928    4.7304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9900    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5882    5.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8713    6.0431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2928    7.4943    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1568    5.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    4.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    4.5934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3028    8.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2479    6.8374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2994    3.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    7.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0810    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7099    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1305    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7057    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
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  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 11  1  0  0  0  0
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  5 16  1  6  0  0  0
  9 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
M  END
>  <Mol_ID> (421)
486

>  <Formula> (421)
C18H24BrNO4

>  <MolWeight> (421)
398.29146

>  <Cat> (421)
S1978

>  <Name> (421)
Methscopolamine

>  <Synonyms> (421)
N/A

>  <Target> (421)
AChR

>  <Form> (421)
quaternary-N bromide salt

>  <CAS> (421)
155-41-9

>  <URL> (421)
http://selleckchem.com/products/Methscopolamine-bromide(Pamine).html

$$$$
untitled.cdx
csChFnd80/02212513432D

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    4.8413    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0454    1.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3583    2.4592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3583    3.8580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0454    4.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6681    0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6001    5.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2324    5.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5224    6.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  7  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 11 22  1  0  0  0  0
 23 11  1  0  0  0  0
 22 24  1  0  0  0  0
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 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (422)
489

>  <Formula> (422)
C29H41F2N5O

>  <MolWeight> (422)
513.6655464

>  <Cat> (422)
S2003

>  <Name> (422)
Maraviroc (UK-427857)

>  <Synonyms> (422)
Celsentri,UK-427857

>  <Target> (422)
CCR,HIV

>  <Form> (422)
free base

>  <CAS> (422)
376348-65-1

>  <URL> (422)
http://selleckchem.com/products/Maraviroc.html

$$$$
pyrimethamine.cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (423)
491

>  <Formula> (423)
C12H13ClN4

>  <MolWeight> (423)
248.71142

>  <Cat> (423)
S2006

>  <Name> (423)
Pyrimethamine

>  <Synonyms> (423)
RP 4753

>  <Target> (423)
DHFR

>  <Form> (423)
free base

>  <CAS> (423)
58-14-0

>  <URL> (423)
http://selleckchem.com/products/Pyrimethamine.html

$$$$
Sulindac.cdx
csChFnd80/02212513432D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.1539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2539    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1539    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4539    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6490    1.2124    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  6 10  1  0  0  0  0
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 15 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (424)
492

>  <Formula> (424)
C20H17FO3S

>  <MolWeight> (424)
356.4105832

>  <Cat> (424)
S2007

>  <Name> (424)
Sulindac

>  <Synonyms> (424)
MK-231

>  <Target> (424)
COX

>  <Form> (424)
free base

>  <CAS> (424)
38194-50-2

>  <URL> (424)
http://selleckchem.com/products/Sulindac(Clinoril).html

$$$$
Silibinin.cdx
csChFnd80/02212513432D

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.0538    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  1  0  0  0
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M  END
>  <Mol_ID> (425)
495

>  <Formula> (425)
C25H22O10

>  <MolWeight> (425)
482.43618

>  <Cat> (425)
S2357

>  <Name> (425)
Silibinin (NSC 651520)

>  <Synonyms> (425)
Silybin, Silibinin A, Silymarin I, Flavobin

>  <Target> (425)
Others

>  <Form> (425)
free base

>  <CAS> (425)
22888-70-6

>  <URL> (425)
http://selleckchem.com/products/Silibinin(Silybin).html

$$$$
Silymarin.cdx
csChFnd80/02212513432D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    1.3976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2927    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8927    3.6331    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.9927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0927    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6927    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6903    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
  6 28  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7  8  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 33  2  0  0  0  0
 24 34  1  0  0  0  0
 26 35  1  0  0  0  0
M  END
>  <Mol_ID> (426)
496

>  <Formula> (426)
C25H22O10

>  <MolWeight> (426)
482.43618

>  <Cat> (426)
S2358

>  <Name> (426)
Silymarin

>  <Synonyms> (426)
Silybin B

>  <Target> (426)
Antioxidant

>  <Form> (426)
free base

>  <CAS> (426)
65666-07-1

>  <URL> (426)
http://selleckchem.com/products/Silymarin(Silybin-B).html

$$$$
Synephrine.cdx
csChFnd80/02212513432D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (427)
498

>  <Formula> (427)
C9H13NO2

>  <MolWeight> (427)
167.20502

>  <Cat> (427)
S2362

>  <Name> (427)
Synephrine

>  <Synonyms> (427)
Oxedrine

>  <Target> (427)
Adrenergic Receptor

>  <Form> (427)
free base

>  <CAS> (427)
94-07-5

>  <URL> (427)
http://selleckchem.com/products/Synephrine(Oxedrine).html

$$$$
Tangeretin.cdx
csChFnd80/02212513432D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5605    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 21  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (428)
499

>  <Formula> (428)
C20H20O7

>  <MolWeight> (428)
372.3686

>  <Cat> (428)
S2363

>  <Name> (428)
Tangeretin

>  <Synonyms> (428)
Tangeritin

>  <Target> (428)
Antioxidant

>  <Form> (428)
free base

>  <CAS> (428)
481-53-8

>  <URL> (428)
http://selleckchem.com/products/Tangeretin(Tangeritin).html

$$$$
Tanshinone I.cdx
csChFnd80/02212513432D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
  6 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (429)
500

>  <Formula> (429)
C18H12O3

>  <MolWeight> (429)
276.28608

>  <Cat> (429)
S2364

>  <Name> (429)
Tanshinone I

>  <Synonyms> (429)
N/A

>  <Target> (429)
Phospholipase (e.g. PLA)

>  <Form> (429)
free base

>  <CAS> (429)
568-73-0

>  <URL> (429)
http://selleckchem.com/products/Tanshinone-I.html

$$$$
Tanshinone IIA.cdx
csChFnd80/02212513432D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (430)
501

>  <Formula> (430)
C19H18O3

>  <MolWeight> (430)
294.34442

>  <Cat> (430)
S2365

>  <Name> (430)
Tanshinone IIA

>  <Synonyms> (430)
Tanshinone B

>  <Target> (430)
Lipase

>  <Form> (430)
free base

>  <CAS> (430)
568-72-9

>  <URL> (430)
http://selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Troxerutin.cdx
csChFnd80/02212513432D

 52 56  0  0  0  0  0  0  0  0999 V2000
    4.8371    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538   10.4976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413   11.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289   10.4976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 26 13  1  6  0  0  0
 26 27  1  0  0  0  0
 28 10  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
  6 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 38  1  6  0  0  0
 38 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 30 46  1  6  0  0  0
 44 47  1  1  0  0  0
 42 48  1  1  0  0  0
 43 49  1  6  0  0  0
 41 50  1  1  0  0  0
 31 51  1  1  0  0  0
 29 52  1  1  0  0  0
M  END
>  <Mol_ID> (431)
502

>  <Formula> (431)
C33H42O19

>  <MolWeight> (431)
742.67518

>  <Cat> (431)
S2369

>  <Name> (431)
Troxerutin

>  <Synonyms> (431)
N/A

>  <Target> (431)
NLR,ROS

>  <Form> (431)
free base

>  <CAS> (431)
7085-55-4

>  <URL> (431)
http://selleckchem.com/products/Troxerutin.html

$$$$

csChFnd80/02212513432D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 22 25  1  1  0  0  0
 18 26  1  1  0  0  0
  9 27  1  1  0  0  0
  5 28  1  1  0  0  0
  2 29  1  1  0  0  0
  4 30  1  6  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 21 33  1  6  0  0  0
 17 34  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Mol_ID> (432)
503

>  <Formula> (432)
C30H48O3

>  <MolWeight> (432)
456.70032

>  <Cat> (432)
S2370

>  <Name> (432)
Ursolic Acid

>  <Synonyms> (432)
NSC 167406, NSC-4060, Prunol, Urson, Malol

>  <Target> (432)
Others

>  <Form> (432)
free base

>  <CAS> (432)
77-52-1

>  <URL> (432)
http://selleckchem.com/products/Ursolic-acid(Malol).html

$$$$
Vanillylacetone.cdx
csChFnd80/02212513432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (433)
504

>  <Formula> (433)
C11H14O3

>  <MolWeight> (433)
194.22706

>  <Cat> (433)
S2371

>  <Name> (433)
Vanillylacetone

>  <Synonyms> (433)
NSC 15335

>  <Target> (433)
NF-¦ÊB

>  <Form> (433)
free base

>  <CAS> (433)
122-48-5

>  <URL> (433)
http://selleckchem.com/products/Vanillylacetone.html

$$$$
Aloin.cdx
csChFnd80/02212513432D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 12  1  0  0  0  0
  6 21  1  1  0  0  0
  4 22  1  1  0  0  0
  3 23  1  1  0  0  0
  7 24  1  1  0  0  0
  5 25  1  6  0  0  0
  1 26  1  6  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 32  2  0  0  0  0
M  END
>  <Mol_ID> (434)
508

>  <Formula> (434)
C21H22O9

>  <MolWeight> (434)
418.39398

>  <Cat> (434)
S2375

>  <Name> (434)
Aloin

>  <Synonyms> (434)
Barbaloin, Barbalin

>  <Target> (434)
Tyrosinase

>  <Form> (434)
free base

>  <CAS> (434)
1415-73-2

>  <URL> (434)
http://selleckchem.com/products/Aloin(Barbaloin).html

$$$$
Ammonium Glycyrrhizinate.cdx
csChFnd80/02212513432D

 64 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1201    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9077    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9699    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9699    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7575    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4825    4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7373   10.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9398   10.9011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   10.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3644   10.9011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3644   12.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   12.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9398   12.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690   14.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   10.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   13.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690    8.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9636   15.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3800   15.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7274   11.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1416    0.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  6  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  4 30  1  6  0  0  0
  5 31  1  6  0  0  0
  1 32  1  1  0  0  0
  1 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 13 36  2  0  0  0  0
  9 37  1  1  0  0  0
 12 38  1  1  0  0  0
 17 39  1  1  0  0  0
 24 40  1  1  0  0  0
 26 41  1  1  0  0  0
 28 42  1  1  0  0  0
 11 43  1  6  0  0  0
 18 44  1  6  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 27 47  1  6  0  0  0
 41 48  1  0  0  0  0
 41 49  2  0  0  0  0
 29 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 55 57  1  6  0  0  0
 53 58  1  6  0  0  0
 54 59  1  1  0  0  0
 52 60  1  1  0  0  0
 57 61  2  0  0  0  0
 57 62  1  0  0  0  0
 51 63  1  1  0  0  0
M  END
>  <Mol_ID> (435)
509

>  <Formula> (435)
C42H65NO16

>  <MolWeight> (435)
839.9626

>  <Cat> (435)
S2376

>  <Name> (435)
Ammonium Glycyrrhizinate

>  <Synonyms> (435)
AMGZ, Glycyram, Glycyrrhizin ammonium salt, Glycyrrhizic acid ammonium salt

>  <Target> (435)
Dehydrogenase,High-mobility Group

>  <Form> (435)
Glycyrrhizic acid salt

>  <CAS> (435)
1407-03-0

>  <URL> (435)
http://selleckchem.com/products/Ammonium-Glycyrrhizinate(AMGZ).html

$$$$
Biochanin A.cdx
csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (436)
510

>  <Formula> (436)
C16H12O5

>  <MolWeight> (436)
284.26348

>  <Cat> (436)
S2377

>  <Name> (436)
Biochanin A

>  <Synonyms> (436)
4-Methylgenistein

>  <Target> (436)
FAAH

>  <Form> (436)
free base

>  <CAS> (436)
491-80-5

>  <URL> (436)
http://selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

$$$$
Butylscopolamine bromide.cdx
csChFnd80/02212513432D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.5396    6.5698    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    8.4722    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0999    5.4760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7970    4.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3953    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6783    6.7887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0999    8.2398    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.9638    6.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    4.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    5.0225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6783    7.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    7.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908    3.6295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874    8.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   10.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   11.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   12.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    9.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19  8  1  6  0  0  0
 14 20  1  6  0  0  0
 13 21  1  6  0  0  0
 12 22  1  6  0  0  0
 11 23  1  1  0  0  0
 10 24  1  1  0  0  0
  9 25  2  0  0  0  0
 24 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <Mol_ID> (437)
511

>  <Formula> (437)
C21H30BrNO4

>  <MolWeight> (437)
440.3712

>  <Cat> (437)
S2378

>  <Name> (437)
Butylscopolamine Bromide

>  <Synonyms> (437)
Scopolamine Butylbromide,(-)-Scopolamine butylbromide, Hyoscine butylbromide

>  <Target> (437)
AChR

>  <Form> (437)
Bromide

>  <CAS> (437)
149-64-4

>  <URL> (437)
http://selleckchem.com/products/butylscopolamine-bromide.html

$$$$
Dioscin.cdx
csChFnd80/02212513432D

 69 77  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    7.5097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.8097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    9.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    6.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.5097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    9.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.8097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    8.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    6.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.5097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    7.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1201    9.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    7.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5450    9.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9699    9.6097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9699   11.0097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7575   11.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450   11.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3014    9.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1243   10.3097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3014   11.4424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4557   10.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4557   12.1424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1243   12.5750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7347   11.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8673   12.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7210   13.7882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4420   14.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3094   13.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8497   14.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699   12.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575   10.3049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326   10.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   11.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3061    4.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1074    3.4615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8765    4.1284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6834    3.4615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6834    2.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8765    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1074    2.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    5.5235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    4.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3198    2.7615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    1.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.1097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6931   13.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9390   12.7947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1142    9.3198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  1  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
 26 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 32  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 34 40  1  1  0  0  0
 38 41  1  1  0  0  0
 27 42  1  1  0  0  0
 24 43  1  1  0  0  0
 19 44  1  1  0  0  0
 14 45  1  1  0  0  0
  6 46  1  1  0  0  0
  1 47  1  1  0  0  0
  3 48  1  1  0  0  0
  5 49  1  1  0  0  0
 11 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 52 57  1  1  0  0  0
 53 58  1  1  0  0  0
 55 59  1  1  0  0  0
 51 60  1  1  0  0  0
  2 61  1  6  0  0  0
 54 62  1  6  0  0  0
 12 63  1  6  0  0  0
 25 64  1  6  0  0  0
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 32 67  1  6  0  0  0
 31 68  1  6  0  0  0
 45 69  1  0  0  0  0
M  END
>  <Mol_ID> (438)
512

>  <Formula> (438)
C45H72O16

>  <MolWeight> (438)
869.04358

>  <Cat> (438)
S2379

>  <Name> (438)
Dioscin

>  <Synonyms> (438)
Collettiside III, Saponin

>  <Target> (438)
Others

>  <Form> (438)
free base

>  <CAS> (438)
19057-60-4

>  <URL> (438)
http://selleckchem.com/products/Dioscin(Collettiside-III).html

$$$$
Diosmetin.cdx
csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (439)
513

>  <Formula> (439)
C16H12O6

>  <MolWeight> (439)
300.26288

>  <Cat> (439)
S2380

>  <Name> (439)
Diosmetin

>  <Synonyms> (439)
Luteolin 4-methyl ether

>  <Target> (439)
P450 (e.g. CYP17)

>  <Form> (439)
free base

>  <CAS> (439)
520-34-3

>  <URL> (439)
http://selleckchem.com/products/Diosmetin(Luteolin-4-methyl-ether).html

$$$$
Gastrodin.cdx
csChFnd80/02212513432D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  6  8  1  1  0  0  0
  2  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  6  0  0  0
  3 19  1  6  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (440)
515

>  <Formula> (440)
C13H18O7

>  <MolWeight> (440)
286.27782

>  <Cat> (440)
S2383

>  <Name> (440)
Gastrodin

>  <Synonyms> (440)
Gastrodine

>  <Target> (440)
Immunology & Inflammation related

>  <Form> (440)
free base

>  <CAS> (440)
62499-27-8

>  <URL> (440)
http://selleckchem.com/products/Gastrodin(Gastrodine).html

$$$$
Indirubin.cdx
csChFnd80/02212513432D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    8.1635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    4.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
M  END
>  <Mol_ID> (441)
518

>  <Formula> (441)
C16H10N2O2

>  <MolWeight> (441)
262.2628

>  <Cat> (441)
S2386

>  <Name> (441)
Indirubin?(NSC 105327)

>  <Synonyms> (441)
NSC 105327

>  <Target> (441)
GSK-3

>  <Form> (441)
free base

>  <CAS> (441)
479-41-4

>  <URL> (441)
http://selleckchem.com/products/Indirubin.html

$$$$

csChFnd80/02212513432D

 46 51  0  0  0  0  0  0  0  0999 V2000
    2.2778    9.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    7.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    7.2620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    7.9620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    9.3620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4903   10.0620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1276    7.9620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1276    9.3620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9152   10.0620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3132    7.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7132    7.0578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7027   10.7620    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9069    8.7349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069    6.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3400   10.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3400   11.4620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9152   11.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7090   11.4328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7090    7.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5525    9.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1234   10.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3486   12.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7016   12.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   12.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   11.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   12.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    6.8391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8276    6.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0840    8.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5424    7.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    9.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   10.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5632    3.0474    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  5 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  6  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  7 32  1  0  0  0  0
 28 33  1  6  0  0  0
  9 34  1  1  0  0  0
 29 35  1  1  0  0  0
 31 36  1  1  0  0  0
 36 37  1  0  0  0  0
  6 38  1  6  0  0  0
 38 39  1  0  0  0  0
  4 40  1  1  0  0  0
  7 41  1  1  0  0  0
  8 42  1  1  0  0  0
 33 43  1  0  0  0  0
 13 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
>  <Mol_ID> (442)
519

>  <Formula> (442)
C32H45BrN2O8

>  <MolWeight> (442)
665.6123

>  <Cat> (442)
S2387

>  <Name> (442)
Lappaconite HBr

>  <Synonyms> (442)
N/A

>  <Target> (442)
ADC Cytotoxin,Immunology & Inflammation related

>  <Form> (442)
Hydrobromide

>  <CAS> (442)
97792-45-5

>  <URL> (442)
http://selleckchem.com/products/Lappaconite-Hydrobromide.html

$$$$
L-carnitine.cdx
csChFnd80/02212513432D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  6  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
M  END
>  <Mol_ID> (443)
520

>  <Formula> (443)
C7H15NO3

>  <MolWeight> (443)
161.1989

>  <Cat> (443)
S2388

>  <Name> (443)
L-carnitine

>  <Synonyms> (443)
Levocarnitine,Carnitor, vitamin BT, Karnitin,L(-)-Carnitine

>  <Target> (443)
Others

>  <Form> (443)
quaternary-N  salt

>  <CAS> (443)
541-15-1

>  <URL> (443)
http://selleckchem.com/products/L-carnitine(Levocarnitine).html

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/02212513432D

 42 45  0  0  0  0  0  0  0  0999 V2000
    8.4307    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4307    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434   10.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4818    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647   10.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3245    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2221    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136    7.3584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0136    8.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8008    9.4590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5880    8.7588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5880    7.3584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008    6.6582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008   10.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   11.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296    4.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    3.4673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4005    4.1391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2044    3.4673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2044    2.0673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4005    1.3955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6293    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    2.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    5.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    9.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
  1 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  1  0  0  0
 25 28  1  1  0  0  0
 27 29  1  0  0  0  0
 26 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
 33 39  1  1  0  0  0
 32 40  1  1  0  0  0
 34 41  1  6  0  0  0
 24 42  1  6  0  0  0
M  END
>  <Mol_ID> (444)
521

>  <Formula> (444)
C27H34O14

>  <MolWeight> (444)
582.55046

>  <Cat> (444)
S2389

>  <Name> (444)
Naringin Dihydrochalcone

>  <Synonyms> (444)
N/A

>  <Target> (444)
P450 (e.g. CYP17)

>  <Form> (444)
free base

>  <CAS> (444)
18916-17-1

>  <URL> (444)
http://selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

$$$$
Polydatin.cdx
csChFnd80/02212513432D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
  6 24  1  1  0  0  0
  2 25  1  1  0  0  0
  1 26  1  6  0  0  0
  3 27  1  6  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (445)
522

>  <Formula> (445)
C20H22O8

>  <MolWeight> (445)
390.38388

>  <Cat> (445)
S2390

>  <Name> (445)
Polydatin

>  <Synonyms> (445)
Piceid

>  <Target> (445)
Phospholipase (e.g. PLA)

>  <Form> (445)
free base

>  <CAS> (445)
65914-17-2

>  <URL> (445)
http://selleckchem.com/products/Polydatin(Piceid).html

$$$$
Metoprolol tartrate.cdx
csChFnd80/02212513432D

 48 47  0  0  0  0  0  0  0  0999 V2000
   23.1152    4.7707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3318    5.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    5.4707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6903    4.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5443    4.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3318    6.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4779    5.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6903    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    6.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1152    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299   11.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   10.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    8.9100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   10.1215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    7.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    5.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    3.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    2.7543    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    3.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    1.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
M  END
>  <Mol_ID> (446)
523

>  <Formula> (446)
C34H56N2O12

>  <MolWeight> (446)
684.81464

>  <Cat> (446)
S1856

>  <Name> (446)
Metoprolol Tartrate

>  <Synonyms> (446)
CGP 2175E

>  <Target> (446)
Adrenergic Receptor

>  <Form> (446)
Tartrate

>  <CAS> (446)
56392-17-7

>  <URL> (446)
http://selleckchem.com/products/metoprolol-tartrate.html

$$$$
Nimesulide.cdx
csChFnd80/02212513432D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    8.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    5.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
  9 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (447)
524

>  <Formula> (447)
C13H12N2O5S

>  <MolWeight> (447)
308.30978

>  <Cat> (447)
S2040

>  <Name> (447)
Nimesulide

>  <Synonyms> (447)
N/A

>  <Target> (447)
COX

>  <Form> (447)
free base

>  <CAS> (447)
51803-78-2

>  <URL> (447)
http://selleckchem.com/products/Nimesulide.html

$$$$
Noradrenaline bitartrate.cdx
csChFnd80/02212513432D

 26 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6082    1.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8206    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0288    1.5483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8206    3.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2371    2.2458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4453    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6535    2.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4453    0.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3288    0.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5371    3.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9371    3.4583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7288    0.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0722    1.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  1  0  0  0
  9 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  1  0  0  0
 18 23  1  1  0  0  0
 18 24  1  6  0  0  0
 16 25  1  6  0  0  0
M  END
>  <Mol_ID> (448)
525

>  <Formula> (448)
C12H19NO10

>  <MolWeight> (448)
337.27996

>  <Cat> (448)
S2615

>  <Name> (448)
Noradrenaline bitartrate monohydrate

>  <Synonyms> (448)
Levophed

>  <Target> (448)
Adrenergic Receptor

>  <Form> (448)
bitartrate monohydrate

>  <CAS> (448)
108341-18-0

>  <URL> (448)
http://selleckchem.com/products/noradrenaline-bitartrate-monohydrate-levophed.html

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/02212513432D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.5500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    3.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    2.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    4.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    5.1194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188    4.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6251    2.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (449)
528

>  <Formula> (449)
C19H21ClN2O3S

>  <MolWeight> (449)
392.89964

>  <Cat> (449)
S2046

>  <Name> (449)
Pioglitazone HCl

>  <Synonyms> (449)
AD-4833, U-72107E

>  <Target> (449)
Ferroptosis,P450 (e.g. CYP17),PPAR

>  <Form> (449)
Hydrochloride

>  <CAS> (449)
112529-15-4

>  <URL> (449)
http://selleckchem.com/products/pioglitazone-hydrochloride-actos.html

$$$$
TZ-3 (tioconazole)cdx.cdx
csChFnd80/02212513432D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.6280    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280    5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    4.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    7.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198    4.4210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    8.6137    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.0234    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6322    2.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5358    2.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4726    3.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7726    4.7068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4032    4.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0694    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (450)
530

>  <Formula> (450)
C16H13Cl3N2OS

>  <MolWeight> (450)
387.71122

>  <Cat> (450)
S1910

>  <Name> (450)
Tioconazole

>  <Synonyms> (450)
UK-20349

>  <Target> (450)
Fungal

>  <Form> (450)
free base

>  <CAS> (450)
65899-73-2

>  <URL> (450)
http://selleckchem.com/products/tioconazole.html

$$$$
AMG 458.cdx
csChFnd80/02212513432D

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   11.2586    4.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6210    3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6310    2.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  6  1  0  0  0  0
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  2  9  1  0  0  0  0
  3 15  2  0  0  0  0
  5 16  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 17 22  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 23 27  1  0  0  0  0
 34 35  1  0  0  0  0
 31 34  1  0  0  0  0
 20 23  1  0  0  0  0
  8 17  1  0  0  0  0
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 37 38  1  0  0  0  0
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 37 40  1  0  0  0  0
  1 36  1  0  0  0  0
M  END
>  <Mol_ID> (451)
533

>  <Formula> (451)
C30H29N5O5

>  <MolWeight> (451)
539.58176

>  <Cat> (451)
S2747

>  <Name> (451)
AMG-458

>  <Synonyms> (451)
N/A

>  <Target> (451)
c-Met

>  <Form> (451)
free base

>  <CAS> (451)
913376-83-7

>  <URL> (451)
http://selleckchem.com/products/amg458.html

$$$$
Arry-380.cdx
csChFnd80/02212513432D

 41 46  0  0  0  0  0  0  0  0999 V2000
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   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
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 18 21  1  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (452)
535

>  <Formula> (452)
C29H27N7O4S

>  <MolWeight> (452)
569.63418

>  <Cat> (452)
S2752

>  <Name> (452)
HER2-Inhibitor-1

>  <Synonyms> (452)
N/A

>  <Target> (452)
EGFR,HER2

>  <Form> (452)
free base

>  <CAS> (452)
937265-83-3

>  <URL> (452)
http://selleckchem.com/products/her2-inhibitor-1.html

$$$$
PHA-848125.cdx
csChFnd80/02212513432D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.8387   11.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387   10.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    9.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636   10.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636   11.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512   12.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6380   11.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7409   13.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    9.7815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  2  9  2  0  0  0  0
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 12  4  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  1  2  1  0  0  0  0
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 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
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 23 24  2  0  0  0  0
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 15 34  1  0  0  0  0
M  END
>  <Mol_ID> (453)
536

>  <Formula> (453)
C25H32N8O

>  <MolWeight> (453)
460.57458

>  <Cat> (453)
S2751

>  <Name> (453)
Milciclib (PHA-848125)

>  <Synonyms> (453)
N/A

>  <Target> (453)
Autophagy,CDK

>  <Form> (453)
free base

>  <CAS> (453)
802539-81-7

>  <URL> (453)
http://selleckchem.com/products/pha-848125.html

$$$$
PENETREX (enoxacin).cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (454)
537

>  <Formula> (454)
C15H17FN4O3

>  <MolWeight> (454)
320.3188832

>  <Cat> (454)
S1756

>  <Name> (454)
Enoxacin

>  <Synonyms> (454)
AT-2266, CI919, Pd107779, NSC 629661

>  <Target> (454)
Topoisomerase

>  <Form> (454)
free base

>  <CAS> (454)
74011-58-8

>  <URL> (454)
http://selleckchem.com/products/Enoxacin(Penetrex).html

$$$$
AT13387.cdx
csChFnd80/02212513432D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (455)
539

>  <Formula> (455)
C24H31N3O3

>  <MolWeight> (455)
409.52124

>  <Cat> (455)
S1163

>  <Name> (455)
Onalespib (AT13387)

>  <Synonyms> (455)
N/A

>  <Target> (455)
HSP (HSP90)

>  <Form> (455)
free base

>  <CAS> (455)
912999-49-6

>  <URL> (455)
http://selleckchem.com/products/at13387.html

$$$$
CHIR-98014.cdx
csChFnd80/02212513432D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (456)
541

>  <Formula> (456)
C20H17Cl2N9O2

>  <MolWeight> (456)
486.31408

>  <Cat> (456)
S2745

>  <Name> (456)
CHIR-98014

>  <Synonyms> (456)
CT98014

>  <Target> (456)
GSK-3

>  <Form> (456)
free base

>  <CAS> (456)
252935-94-7

>  <URL> (456)
http://selleckchem.com/products/chir-98014.html

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (457)
542

>  <Formula> (457)
C20H20N4O3

>  <MolWeight> (457)
364.3978

>  <Cat> (457)
S1159

>  <Name> (457)
Ganetespib (STA-9090)

>  <Synonyms> (457)
N/A

>  <Target> (457)
Apoptosis related,HSP (HSP90)

>  <Form> (457)
free base

>  <CAS> (457)
888216-25-9

>  <URL> (457)
http://selleckchem.com/products/ganetespib-sta-9090.html

$$$$
GW788388(1).cdx
csChFnd80/02212513432D

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>  <MolWeight> (458)
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>  <Cat> (458)
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>  <Name> (458)
GW788388

>  <Synonyms> (458)
N/A

>  <Target> (458)
TGF-beta/Smad

>  <Form> (458)
free base

>  <CAS> (458)
452342-67-5

>  <URL> (458)
http://selleckchem.com/products/gw788388.html

$$$$
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>  <Mol_ID> (459)
544

>  <Formula> (459)
C29H26ClFN4O4S

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>  <Cat> (459)
S2111

>  <Name> (459)
Lapatinib (GW-572016)

>  <Synonyms> (459)
GSK572016, GW2016

>  <Target> (459)
Autophagy,EGFR,Ferroptosis,HER2

>  <Form> (459)
free base

>  <CAS> (459)
231277-92-2

>  <URL> (459)
http://selleckchem.com/products/lapatinib.html

$$$$
MK-8245.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (460)
545

>  <Formula> (460)
C17H16BrFN6O4

>  <MolWeight> (460)
467.2491432

>  <Cat> (460)
S1158

>  <Name> (460)
MK-8245

>  <Synonyms> (460)
N/A

>  <Target> (460)
SCD

>  <Form> (460)
free base

>  <CAS> (460)
1030612-90-8

>  <URL> (460)
http://selleckchem.com/products/mk-8245.html

$$$$

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 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
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 43 46  1  0  0  0  0
 43 47  2  0  0  0  0
M  END
>  <Mol_ID> (461)
546

>  <Formula> (461)
C32H29F3N6O6

>  <MolWeight> (461)
650.6044696

>  <Cat> (461)
S2749

>  <Name> (461)
BGT226 (NVP-BGT226) maleate

>  <Synonyms> (461)
N/A

>  <Target> (461)
mTOR,PI3K

>  <Form> (461)
maleate

>  <CAS> (461)
1245537-68-1

>  <URL> (461)
http://selleckchem.com/products/nvp-bgt226.html

$$$$
PA-824.cdx
csChFnd80/02212513432D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    5.4668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7414    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7414    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9539    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (462)
547

>  <Formula> (462)
C14H12F3N3O5

>  <MolWeight> (462)
359.2573896

>  <Cat> (462)
S1162

>  <Name> (462)
Pretomanid (PA-824)

>  <Synonyms> (462)
N/A

>  <Target> (462)
Bacterial

>  <Form> (462)
free base

>  <CAS> (462)
187235-37-6

>  <URL> (462)
http://selleckchem.com/products/pa-824.html

$$$$
YM201636.cdx
csChFnd80/02212513432D

 35 40  0  0  0  0  0  0  0  0999 V2000
    3.5000   13.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   13.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   10.9119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3273    3.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1947    2.5969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  1  6  2  0  0  0  0
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  2  7  1  0  0  0  0
 10 11  1  0  0  0  0
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 16 21  2  0  0  0  0
 23 24  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
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 23 25  2  0  0  0  0
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 20 31  1  0  0  0  0
 12 16  1  0  0  0  0
  9 10  1  0  0  0  0
  5 35  1  0  0  0  0
M  END
>  <Mol_ID> (463)
548

>  <Formula> (463)
C25H21N7O3

>  <MolWeight> (463)
467.47934

>  <Cat> (463)
S1219

>  <Name> (463)
YM201636

>  <Synonyms> (463)
N/A

>  <Target> (463)
Autophagy,PI3K,PIKfyve

>  <Form> (463)
free base

>  <CAS> (463)
371942-69-7

>  <URL> (463)
http://selleckchem.com/products/ym201636.html

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/02212513432D

 32 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    3.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    5.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    6.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4162    3.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3563    4.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6538    5.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2796    5.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0388    1.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 13  9  1  0  0  0  0
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 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
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 21 13  1  0  0  0  0
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  1 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (464)
550

>  <Formula> (464)
C25H30ClI2NO3

>  <MolWeight> (464)
681.77254

>  <Cat> (464)
S1979

>  <Name> (464)
Amiodarone (NSC 85442) HCl

>  <Synonyms> (464)
Amiodar,Amiodarone hydrochloride,Nexterone

>  <Target> (464)
Autophagy,Potassium Channel

>  <Form> (464)
Hydrochloride

>  <CAS> (464)
19774-82-4

>  <URL> (464)
http://selleckchem.com/products/amiodarone-hcl.html

$$$$
Pefloxacine mesylate.cdx
csChFnd80/02212513432D

 29 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    7.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (465)
551

>  <Formula> (465)
C18H24FN3O6S

>  <MolWeight> (465)
429.4630632

>  <Cat> (465)
S1855

>  <Name> (465)
Pefloxacin Mesylate

>  <Synonyms> (465)
Pefloxacinium mesylate

>  <Target> (465)
Bacterial

>  <Form> (465)
Mesylate

>  <CAS> (465)
70458-95-6

>  <URL> (465)
http://selleckchem.com/products/pefloxacin-mesylate.html

$$$$
KW-2478.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (466)
552

>  <Formula> (466)
C30H42N2O9

>  <MolWeight> (466)
574.66248

>  <Cat> (466)
S2685

>  <Name> (466)
KW-2478

>  <Synonyms> (466)
N/A

>  <Target> (466)
HSP (HSP90)

>  <Form> (466)
free base

>  <CAS> (466)
819812-04-9

>  <URL> (466)
http://selleckchem.com/products/kw-2478.html

$$$$
ARQ-197.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (467)
553

>  <Formula> (467)
C23H19N3O2

>  <MolWeight> (467)
369.41586

>  <Cat> (467)
S2753

>  <Name> (467)
Tivantinib (ARQ 197)

>  <Synonyms> (467)
N/A

>  <Target> (467)
Apoptosis related,c-Met

>  <Form> (467)
free base

>  <CAS> (467)
905854-02-6

>  <URL> (467)
http://selleckchem.com/products/arq-197.html

$$$$
BX-795.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (468)
554

>  <Formula> (468)
C23H26IN7O2S

>  <MolWeight> (468)
591.46771

>  <Cat> (468)
S1274

>  <Name> (468)
BX-795

>  <Synonyms> (468)
N/A

>  <Target> (468)
Autophagy,I¦ÊB/IKK,PDPK1,TBK1

>  <Form> (468)
free base

>  <CAS> (468)
702675-74-9

>  <URL> (468)
http://selleckchem.com/products/bx-795.html

$$$$
BX-912.cdx
csChFnd80/02212513432D

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>  <Formula> (469)
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N/A

>  <Target> (469)
PDK

>  <Form> (469)
free base

>  <CAS> (469)
702674-56-4

>  <URL> (469)
http://selleckchem.com/products/bx-912.html

$$$$
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>  <Formula> (470)
C21H28BN3O5

>  <MolWeight> (470)
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>  <Cat> (470)
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>  <Name> (470)
Delanzomib (CEP-18770)

>  <Synonyms> (470)
N/A

>  <Target> (470)
Proteasome

>  <Form> (470)
free base

>  <CAS> (470)
847499-27-8

>  <URL> (470)
http://selleckchem.com/products/cep-18770.html

$$$$
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557

>  <Formula> (471)
C20H16N6

>  <MolWeight> (471)
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>  <Cat> (471)
S2761

>  <Name> (471)
NVP-BVU972

>  <Synonyms> (471)
N/A

>  <Target> (471)
c-Met

>  <Form> (471)
free base

>  <CAS> (471)
1185763-69-2

>  <URL> (471)
http://selleckchem.com/products/nvp-bvu972.html

$$$$
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558

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>  <MolWeight> (472)
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>  <Cat> (472)
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>  <Name> (472)
PCI-34051

>  <Synonyms> (472)
N/A

>  <Target> (472)
Apoptosis related,HDAC

>  <Form> (472)
free base

>  <CAS> (472)
950762-95-5

>  <URL> (472)
http://selleckchem.com/products/pci-34051.html

$$$$
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>  <Cat> (473)
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>  <Name> (473)
Dalcetrapib (JTT-705)

>  <Synonyms> (473)
RO4607381

>  <Target> (473)
CETP

>  <Form> (473)
free base

>  <CAS> (473)
211513-37-0

>  <URL> (473)
http://selleckchem.com/products/dalcetrapib-jtt-705.html

$$$$
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csChFnd80/02212513432D

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  1 26  1  1  0  0  0
M  END
>  <Mol_ID> (474)
560

>  <Formula> (474)
C19H14N2O4

>  <MolWeight> (474)
334.32546

>  <Cat> (474)
S2821

>  <Name> (474)
RG108

>  <Synonyms> (474)
N-Phthalyl-L-tryptophan

>  <Target> (474)
DNA Methyltransferase

>  <Form> (474)
free base

>  <CAS> (474)
48208-26-0

>  <URL> (474)
http://selleckchem.com/products/rg108.html

$$$$
SB705498.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (475)
561

>  <Formula> (475)
C17H16BrF3N4O

>  <MolWeight> (475)
429.2343496

>  <Cat> (475)
S2773

>  <Name> (475)
SB705498

>  <Synonyms> (475)
N/A

>  <Target> (475)
TRP Channel

>  <Form> (475)
free base

>  <CAS> (475)
501951-42-4

>  <URL> (475)
http://selleckchem.com/products/sb705498.html

$$$$
CUDC-907.cdx
csChFnd80/02212513432D

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   10.5986    3.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5632    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5632    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7756    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9880    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7756    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3550    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9301    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 14 15  1  0  0  0  0
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 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
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 29 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 35 22  1  0  0  0  0
  8 36  1  0  0  0  0
M  END
>  <Mol_ID> (476)
563

>  <Formula> (476)
C23H24N8O4S

>  <MolWeight> (476)
508.55286

>  <Cat> (476)
S2759

>  <Name> (476)
Fimepinostat (CUDC-907)

>  <Synonyms> (476)
N/A

>  <Target> (476)
Apoptosis related,HDAC,PI3K

>  <Form> (476)
free base

>  <CAS> (476)
1339928-25-4

>  <URL> (476)
http://selleckchem.com/products/pi3k-hdac-inhibitor-i.html

$$$$

csChFnd80/02212513432D

 41 43  0  0  0  0  0  0  0  0999 V2000
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  3 12  1  0  0  0  0
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M  END
>  <Mol_ID> (477)
564

>  <Formula> (477)
C27H33FN6O7

>  <MolWeight> (477)
572.5853232

>  <Cat> (477)
S2769

>  <Name> (477)
Dovitinib (TKI-258) Dilactic Acid

>  <Synonyms> (477)
N/A

>  <Target> (477)
c-Kit,FGFR,FLT3,PDGFR,VEGFR

>  <Form> (477)
Dilactic Acid

>  <CAS> (477)
852433-84-2

>  <URL> (477)
http://selleckchem.com/products/dovitinib.html

$$$$
AST-1306.cdx
csChFnd80/02212513432D

 43 46  0  0  0  0  0  0  0  0999 V2000
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   16.8000   14.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5000   11.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000   12.2776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    7.4279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    7.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    8.6403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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Allitinib tosylate

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AST-1306 TsOH, AST-6

>  <Target> (478)
EGFR

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Mesylate

>  <CAS> (478)
1050500-29-2

>  <URL> (478)
https://www.selleckchem.com/products/allitinib-tosylate.html

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>  <Synonyms> (479)
N/A

>  <Target> (479)
CDK

>  <Form> (479)
free base

>  <CAS> (479)
582315-72-8

>  <URL> (479)
http://selleckchem.com/products/bms-265246.html

$$$$
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>  <MolWeight> (480)
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>  <Cat> (480)
S2186

>  <Name> (480)
SB505124

>  <Synonyms> (480)
N/A

>  <Target> (480)
TGF-beta/Smad

>  <Form> (480)
free base

>  <CAS> (480)
694433-59-5

>  <URL> (480)
http://selleckchem.com/products/sb-505124.html

$$$$
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csChFnd80/02212513432D

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>  <Formula> (481)
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>  <Synonyms> (481)
N/A

>  <Target> (481)
c-Met,FGFR,PDGFR,RON

>  <Form> (481)
free base

>  <CAS> (481)
917879-39-1

>  <URL> (481)
http://selleckchem.com/products/mk-2461.html

$$$$
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    5.8834    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202    1.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    4.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    2.4246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  7 10  2  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 14 16  1  0  0  0  0
 12 14  1  0  0  0  0
  2  5  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
>  <Mol_ID> (482)
570

>  <Formula> (482)
C14H11N3O3S

>  <MolWeight> (482)
301.32044

>  <Cat> (482)
S2775

>  <Name> (482)
Nocodazole (R17934)

>  <Synonyms> (482)
Oncodazole, NSC238159

>  <Target> (482)
Apoptosis related,Autophagy,Bcr-Abl,CRISPR/Cas9,Microtubule Associated

>  <Form> (482)
free base

>  <CAS> (482)
31430-18-9

>  <URL> (482)
http://selleckchem.com/products/nocodazole.html

$$$$
CPI-613.cdx
csChFnd80/02212513432D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.6188    5.0421    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188    5.0421    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    6.3736    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3188    7.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    6.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523    4.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    2.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    1.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337    0.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461    1.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461    2.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337    3.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7783    6.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151    5.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1787    5.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5056    5.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5424    4.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957    7.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (483)
571

>  <Formula> (483)
C22H28O2S2

>  <MolWeight> (483)
388.58652

>  <Cat> (483)
S2776

>  <Name> (483)
Devimistat (CPI-613)

>  <Synonyms> (483)
N/A

>  <Target> (483)
Apoptosis related,Dehydrogenase

>  <Form> (483)
free base

>  <CAS> (483)
95809-78-2

>  <URL> (483)
http://selleckchem.com/products/cpi-613.html

$$$$
PF-5274857.cdx
csChFnd80/02212513432D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0781    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
M  END
>  <Mol_ID> (484)
572

>  <Formula> (484)
C20H25ClN4O3S

>  <MolWeight> (484)
436.9555

>  <Cat> (484)
S2777

>  <Name> (484)
PF-5274857

>  <Synonyms> (484)
N/A

>  <Target> (484)
Hedgehog/Smoothened

>  <Form> (484)
free base

>  <CAS> (484)
1373615-35-0

>  <URL> (484)
http://selleckchem.com/products/pf-5274857.html

$$$$
GW842166x.cdx
csChFnd80/02212513432D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3995    2.9876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 10 13  1  0  0  0  0
  9 10  1  0  0  0  0
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  4  7  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  3 17  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
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 22 27  2  0  0  0  0
 21 22  1  0  0  0  0
 25 28  1  0  0  0  0
 23 29  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
>  <Mol_ID> (485)
573

>  <Formula> (485)
C18H17Cl2F3N4O2

>  <MolWeight> (485)
449.2543896

>  <Cat> (485)
S2778

>  <Name> (485)
GW842166X

>  <Synonyms> (485)
N/A

>  <Target> (485)
Cannabinoid Receptor

>  <Form> (485)
free base

>  <CAS> (485)
666260-75-9

>  <URL> (485)
http://selleckchem.com/products/gw-842166x.html

$$$$
M344.cdx
csChFnd80/02212513432D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3452    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1950    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 19  1  0  0  0  0
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 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (486)
574

>  <Formula> (486)
C16H25N3O3

>  <MolWeight> (486)
307.388

>  <Cat> (486)
S2779

>  <Name> (486)
M344

>  <Synonyms> (486)
N/A

>  <Target> (486)
HDAC

>  <Form> (486)
free base

>  <CAS> (486)
251456-60-7

>  <URL> (486)
http://selleckchem.com/products/m344.html

$$$$
RITA (NSC 652287).cdx
csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (487)
575

>  <Formula> (487)
C14H12O3S2

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292.37328

>  <Cat> (487)
S2781

>  <Name> (487)
RITA (NSC 652287)

>  <Synonyms> (487)
N/A

>  <Target> (487)
E3 Ligase ,p53

>  <Form> (487)
free base

>  <CAS> (487)
213261-59-7

>  <URL> (487)
http://selleckchem.com/products/rita-nsc-652287.html

$$$$
AZD2014.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (488)
576

>  <Formula> (488)
C25H30N6O3

>  <MolWeight> (488)
462.5441

>  <Cat> (488)
S2783

>  <Name> (488)
Vistusertib (AZD2014)

>  <Synonyms> (488)
N/A

>  <Target> (488)
Apoptosis related,Autophagy,mTOR

>  <Form> (488)
free base

>  <CAS> (488)
1009298-59-2

>  <URL> (488)
http://selleckchem.com/products/azd2014.html

$$$$
TAK-285.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (489)
577

>  <Formula> (489)
C26H25ClF3N5O3

>  <MolWeight> (489)
547.9566096

>  <Cat> (489)
S2784

>  <Name> (489)
TAK-285

>  <Synonyms> (489)
N/A

>  <Target> (489)
EGFR,HER2

>  <Form> (489)
free base

>  <CAS> (489)
871026-44-7

>  <URL> (489)
http://selleckchem.com/products/tak-285.html

$$$$
A-803467.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (490)
578

>  <Formula> (490)
C19H16ClNO4

>  <MolWeight> (490)
357.78764

>  <Cat> (490)
S2785

>  <Name> (490)
A-803467

>  <Synonyms> (490)
N/A

>  <Target> (490)
Sodium Channel

>  <Form> (490)
free base

>  <CAS> (490)
944261-79-4

>  <URL> (490)
http://selleckchem.com/products/a-803467.html

$$$$
Istradefylline (KW-6002).cdx
csChFnd80/02212513432D

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   14.3176    1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4917    2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    2.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  2  0  0  0  0
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
 13 14  1  0  0  0  0
  5 13  1  0  0  0  0
 15 16  1  0  0  0  0
  7 15  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
 27 28  1  0  0  0  0
 21 27  1  0  0  0  0
 18 19  1  0  0  0  0
  2 17  1  0  0  0  0
M  END
>  <Mol_ID> (491)
581

>  <Formula> (491)
C20H24N4O4

>  <MolWeight> (491)
384.42896

>  <Cat> (491)
S2790

>  <Name> (491)
Istradefylline

>  <Synonyms> (491)
KW-6002

>  <Target> (491)
Adenosine Receptor

>  <Form> (491)
free base

>  <CAS> (491)
155270-99-8

>  <URL> (491)
http://selleckchem.com/products/istradefylline-kw-6002.html

$$$$
Torcetrapib.cdx
csChFnd80/02212513432D

 41 43  0  0  0  0  0  0  0  0999 V2000
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2915    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    4.9098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7122    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    6.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6500    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5039    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039   10.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873   11.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   10.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164   11.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164   12.6219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288   10.5219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288   11.9219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   11.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   12.6219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458   10.5219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   11.9219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 20  1  1  0  0  0
  6 21  1  1  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (492)
582

>  <Formula> (492)
C26H25F9N2O4

>  <MolWeight> (492)
600.4733288

>  <Cat> (492)
S2792

>  <Name> (492)
Torcetrapib

>  <Synonyms> (492)
CP-529414

>  <Target> (492)
CETP

>  <Form> (492)
free base

>  <CAS> (492)
262352-17-0

>  <URL> (492)
http://selleckchem.com/products/torcetrapib-cp-529414.html

$$$$
Ciclopirox ethanolamine.cdx
csChFnd80/02212513432D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.9439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  2 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (493)
584

>  <Formula> (493)
C14H24N2O3

>  <MolWeight> (493)
268.35196

>  <Cat> (493)
S3019

>  <Name> (493)
Ciclopirox ethanolamine

>  <Synonyms> (493)
Ciclopirox olamine, HOE 296,Ciclopiroxolamine

>  <Target> (493)
ATPase,Fungal

>  <Form> (493)
Ethanolamine

>  <CAS> (493)
41621-49-2

>  <URL> (493)
http://selleckchem.com/products/ciclopirox-ethanolamine.html

$$$$
Rimonabant.cdx
csChFnd80/02212513432D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4544    3.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    2.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    5.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    6.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5870    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    1.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5733    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8522    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9986    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9849    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1617    0.5069    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5870    5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    6.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5733    7.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8522    7.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9986    5.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    4.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9849    7.9832    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  8  9  1  0  0  0  0
  4 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
  1 16  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  1  0  0  0  0
  5 24  1  0  0  0  0
M  END
>  <Mol_ID> (494)
585

>  <Formula> (494)
C22H21Cl3N4O

>  <MolWeight> (494)
463.78734

>  <Cat> (494)
S3021

>  <Name> (494)
Rimonabant (SR141716)

>  <Synonyms> (494)
SR141716

>  <Target> (494)
Acyltransferase,Bacterial,Cannabinoid Receptor,MmpL3,Transferase

>  <Form> (494)
free base

>  <CAS> (494)
168273-06-1

>  <URL> (494)
http://selleckchem.com/products/rimonabant-sr141716.html

$$$$
Cabazitaxel.cdx
csChFnd80/02212513432D

 62 67  0  0  0  0  0  0  0  0999 V2000
   14.5113    9.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5113    8.4427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7238    7.7427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9362    8.4427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9362    9.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238   10.5427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2989   10.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865    9.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0865    8.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    7.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4238    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6362    7.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740    7.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740    6.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0865    5.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6512    5.9804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7238   11.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0761   12.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    9.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989   11.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782   10.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782   11.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2885    8.8051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  1  7  1  0  0  0  0
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 12  4  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 10  1  0  0  0  0
 16 17  1  0  0  0  0
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 22 23  1  0  0  0  0
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 29 30  2  0  0  0  0
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 16 37  1  1  0  0  0
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 53 48  1  0  0  0  0
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 57 61  1  0  0  0  0
 57 62  1  0  0  0  0
M  END
>  <Mol_ID> (495)
586

>  <Formula> (495)
C45H57NO14

>  <MolWeight> (495)
835.93238

>  <Cat> (495)
S3022

>  <Name> (495)
Cabazitaxel (XRP6258)

>  <Synonyms> (495)
RPR-116258A, TXD 258, Taxoid XRP6258

>  <Target> (495)
Autophagy,Microtubule Associated

>  <Form> (495)
free base

>  <CAS> (495)
183133-96-2

>  <URL> (495)
http://selleckchem.com/products/cabazitaxel-jevtana.html

$$$$
Bufexamac.cdx
csChFnd80/02212513432D

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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (496)
587

>  <Formula> (496)
C12H17NO3

>  <MolWeight> (496)
223.26828

>  <Cat> (496)
S3023

>  <Name> (496)
Bufexamac

>  <Synonyms> (496)
Bufexamic acid

>  <Target> (496)
COX,IFN

>  <Form> (496)
free base

>  <CAS> (496)
2438-72-4

>  <URL> (496)
http://selleckchem.com/products/bufexamac.html

$$$$
Lamotrigine.cdx
csChFnd80/02212513432D

 16 17  0  0  0  0  0  0  0  0999 V2000
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  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
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M  END
>  <Mol_ID> (497)
588

>  <Formula> (497)
C9H7Cl2N5

>  <MolWeight> (497)
256.09138

>  <Cat> (497)
S3024

>  <Name> (497)
Lamotrigine

>  <Synonyms> (497)
BW-430C,LTG

>  <Target> (497)
5-HT Receptor,Sodium Channel

>  <Form> (497)
free base

>  <CAS> (497)
84057-84-1

>  <URL> (497)
http://selleckchem.com/products/lamotrigine.html

$$$$
PMSF.cdx
csChFnd80/02212513432D

 11 11  0  0  0  0  0  0  0  0999 V2000
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    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  7  8  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (498)
589

>  <Formula> (498)
C7H7FO2S

>  <MolWeight> (498)
174.1926832

>  <Cat> (498)
S3025

>  <Name> (498)
PMSF

>  <Synonyms> (498)
Phenylmethylsulfonyl Fluoride, Benzylsulfonyl fluoride

>  <Target> (498)
Cysteine Protease,Serine Protease

>  <Form> (498)
free base

>  <CAS> (498)
329-98-6

>  <URL> (498)
http://selleckchem.com/products/pmsf-phenylmethylsulfonyl-fluoride.html

$$$$
Piceatannol.cdx
csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
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  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
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  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (499)
590

>  <Formula> (499)
C14H12O4

>  <MolWeight> (499)
244.24268

>  <Cat> (499)
S3026

>  <Name> (499)
Piceatannol

>  <Synonyms> (499)
N/A

>  <Target> (499)
Arginase,Syk

>  <Form> (499)
free base

>  <CAS> (499)
10083-24-6

>  <URL> (499)
http://selleckchem.com/products/piceatannol.html

$$$$
Sotrastaurin£¨AEB071£©.cdx
csChFnd80/02212513432D

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    7.0655    5.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792    3.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792    4.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2424    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
  9 18  1  0  0  0  0
  4 11  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 25 33  1  0  0  0  0
 28 33  2  0  0  0  0
  3 27  1  0  0  0  0
M  END
>  <Mol_ID> (500)
591

>  <Formula> (500)
C25H22N6O2

>  <MolWeight> (500)
438.48118

>  <Cat> (500)
S2791

>  <Name> (500)
Sotrastaurin (AEB071)

>  <Synonyms> (500)
AEB071

>  <Target> (500)
PKC

>  <Form> (500)
free base

>  <CAS> (500)
425637-18-9

>  <URL> (500)
http://selleckchem.com/products/sotrastaurin-aeb071.html

$$$$
Lonafarnib.cdx
csChFnd80/02212513432D

 36 40  0  0  0  0  0  0  0  0999 V2000
    0.0934    6.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068    5.1399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5848    6.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    6.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5036    5.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    7.3995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809    8.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398    9.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    8.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6808    3.0542    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9136    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6173   10.5260    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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    6.5181    3.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974    4.8598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6798    6.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830    6.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6943    4.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4736    5.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3119    3.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8705    5.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4881    4.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8849    4.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6643    5.6493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0467    6.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6498    6.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0611    5.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8404    6.7190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    4.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 11 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  8  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
  5  8  1  6  0  0  0
M  END
>  <Mol_ID> (501)
593

>  <Formula> (501)
C27H31Br2ClN4O2

>  <MolWeight> (501)
638.82164

>  <Cat> (501)
S2797

>  <Name> (501)
Lonafarnib (SCH66336)

>  <Synonyms> (501)
SCH66336

>  <Target> (501)
Ras,Transferase

>  <Form> (501)
free base

>  <CAS> (501)
193275-84-2

>  <URL> (501)
http://selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Synephrine hydrochloride.cdx
csChFnd80/02212513432D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.5736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4149    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6231    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8314    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (502)
595

>  <Formula> (502)
C9H14ClNO2

>  <MolWeight> (502)
203.66596

>  <Cat> (502)
S2438

>  <Name> (502)
Synephrine HCl

>  <Synonyms> (502)
N/A

>  <Target> (502)
Adrenergic Receptor

>  <Form> (502)
Hydrochloride

>  <CAS> (502)
5985-28-4

>  <URL> (502)
http://selleckchem.com/products/synephrine-hcl.html

$$$$
Sirtinol.cdx
csChFnd80/02212513432D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 10 12  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 20 29  2  0  0  0  0
 24 29  1  0  0  0  0
 21 30  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  2  0  0  0  0
  3 18  1  0  0  0  0
M  END
>  <Mol_ID> (503)
596

>  <Formula> (503)
C26H22N2O2

>  <MolWeight> (503)
394.46508

>  <Cat> (503)
S2804

>  <Name> (503)
Sirtinol

>  <Synonyms> (503)
N/A

>  <Target> (503)
Sirtuin

>  <Form> (503)
free base

>  <CAS> (503)
410536-97-9

>  <URL> (503)
http://selleckchem.com/products/sirtinol.html

$$$$
Bindarit.cdx
csChFnd80/02212513432D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.5483    1.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3023    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3108    0.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839    2.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096    2.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307    3.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0553    6.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247    5.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843    4.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    5.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    7.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    7.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    6.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1553    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553    9.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2553    9.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9553    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2553    6.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553    6.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636    1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 11 16  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 17 18  1  0  0  0  0
  8 17  1  0  0  0  0
  7 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
>  <Mol_ID> (504)
597

>  <Formula> (504)
C19H20N2O3

>  <MolWeight> (504)
324.3737

>  <Cat> (504)
S3032

>  <Name> (504)
Bindarit (AF?2838)

>  <Synonyms> (504)
AF 2838

>  <Target> (504)
CCR,Immunology & Inflammation related

>  <Form> (504)
free base

>  <CAS> (504)
130641-38-2

>  <URL> (504)
http://selleckchem.com/products/bindarit.html

$$$$
VN124-1£¨TOK-001£©.cdx
csChFnd80/02212513432D

 29 34  0  0  0  0  0  0  0  0999 V2000
    7.2704    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3645    6.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3645    7.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    8.2247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2101    7.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5769    5.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    6.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    7.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5769    8.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  1  0  0  0
  7 16  1  1  0  0  0
  1 17  1  1  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  1  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
M  END
>  <Mol_ID> (505)
598

>  <Formula> (505)
C26H32N2O

>  <MolWeight> (505)
388.54508

>  <Cat> (505)
S2803

>  <Name> (505)
Galeterone

>  <Synonyms> (505)
TOK-001

>  <Target> (505)
Androgen Receptor,P450 (e.g. CYP17)

>  <Form> (505)
free base

>  <CAS> (505)
851983-85-2

>  <URL> (505)
http://selleckchem.com/products/galeterone-tok-001.html

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/02212513432D

 53 58  0  0  0  0  0  0  0  0999 V2000
    4.6306   11.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306    9.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555    9.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555   11.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8430   11.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4555    9.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    9.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330    8.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    7.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1530    8.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4555    7.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2723   13.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   11.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5249   11.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9575   12.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0207   13.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6513   13.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3222   12.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7533   14.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2557   11.9146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4584   10.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0513    3.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6961    6.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4137    3.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
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  2  7  1  0  0  0  0
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  6 10  1  0  0  0  0
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 17 18  1  0  0  0  0
 18  7  2  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  4  1  0  0  0  0
  9 21  1  0  0  0  0
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 24 11  1  0  0  0  0
 17 25  1  0  0  0  0
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 26 27  2  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 20  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 28 36  1  1  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 19 40  1  6  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 24 47  1  0  0  0  0
 23 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END
>  <Mol_ID> (506)
599

>  <Formula> (506)
C41H42N4O8

>  <MolWeight> (506)
718.79418

>  <Cat> (506)
S1786

>  <Name> (506)
Verteporfin (CL 318952)

>  <Synonyms> (506)
CL 318952, Visudyne

>  <Target> (506)
Apoptosis related,Autophagy,TEAD,VDA,YAP

>  <Form> (506)
free base

>  <CAS> (506)
129497-78-5

>  <URL> (506)
http://selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
Atazanavir Sulfate.cdx
csChFnd80/02212513432D

 56 57  0  0  0  0  0  0  0  0999 V2000
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    2.4333    7.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.8477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    8.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.5477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    7.5477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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C38H54N6O11S

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>  <Name> (507)
Atazanavir (BMS-232632) Sulfate

>  <Synonyms> (507)
BMS-232632-05, Reyataz

>  <Target> (507)
HIV Protease

>  <Form> (507)
Sulfate

>  <CAS> (507)
229975-97-7

>  <URL> (507)
http://selleckchem.com/products/Atazanavir.html

$$$$
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>  <Mol_ID> (508)
601

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C26H33N5O3

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AZD4547

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ABSK 091

>  <Target> (508)
FGFR

>  <Form> (508)
free base

>  <CAS> (508)
1035270-39-3

>  <URL> (508)
http://selleckchem.com/products/azd4547.html

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GDC-0068.cdx
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602

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C24H32ClN5O2

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>  <Name> (509)
Ipatasertib (GDC-0068)

>  <Synonyms> (509)
RG7440

>  <Target> (509)
Akt

>  <Form> (509)
free base

>  <CAS> (509)
1001264-89-6

>  <URL> (509)
http://selleckchem.com/products/gdc-0068.html

$$$$
GSK2118436.cdx
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>  <Formula> (510)
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>  <Cat> (510)
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>  <Name> (510)
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>  <Target> (510)
Raf

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free base

>  <CAS> (510)
1195765-45-7

>  <URL> (510)
http://selleckchem.com/products/dabrafenib-gsk2118436.html

$$$$
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M  END
>  <Mol_ID> (511)
606

>  <Formula> (511)
C24H15F3N4O

>  <MolWeight> (511)
432.3973096

>  <Cat> (511)
S2817

>  <Name> (511)
Torin 2

>  <Synonyms> (511)
N/A

>  <Target> (511)
Apoptosis related,ATM/ATR,Autophagy,DNA-PK,mTOR

>  <Form> (511)
free base

>  <CAS> (511)
1223001-51-1

>  <URL> (511)
http://selleckchem.com/products/torin-2.html

$$$$
BYL-719.cdx
csChFnd80/02212513432D

 30 32  0  0  0  0  0  0  0  0999 V2000
   12.4888    4.2986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 17 23  1  0  0  0  0
 16 19  1  0  0  0  0
 15 30  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <Mol_ID> (512)
607

>  <Formula> (512)
C19H22F3N5O2S

>  <MolWeight> (512)
441.4704896

>  <Cat> (512)
S2814

>  <Name> (512)
Alpelisib (BYL719)

>  <Synonyms> (512)
N/A

>  <Target> (512)
PI3K

>  <Form> (512)
free base

>  <CAS> (512)
1217486-61-7

>  <URL> (512)
http://selleckchem.com/products/byl719.html

$$$$
CEP33779.cdx
csChFnd80/02212513432D

 33 37  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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 14  7  1  0  0  0  0
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 30 33  2  0  0  0  0
M  END
>  <Mol_ID> (513)
609

>  <Formula> (513)
C24H26N6O2S

>  <MolWeight> (513)
462.56724

>  <Cat> (513)
S2806

>  <Name> (513)
CEP-33779

>  <Synonyms> (513)
N/A

>  <Target> (513)
JAK

>  <Form> (513)
free base

>  <CAS> (513)
1257704-57-6

>  <URL> (513)
http://selleckchem.com/products/cep33779.html

$$$$
CI994.cdx
csChFnd80/02212513432D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.4879    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (514)
610

>  <Formula> (514)
C15H15N3O2

>  <MolWeight> (514)
269.2985

>  <Cat> (514)
S2818

>  <Name> (514)
Tacedinaline (CI994)

>  <Synonyms> (514)
PD-123654, GOE-5549, Acetyldinaline

>  <Target> (514)
HDAC

>  <Form> (514)
free base

>  <CAS> (514)
112522-64-2

>  <URL> (514)
http://selleckchem.com/products/ci994-tacedinaline.html

$$$$
Pravastatin sodium.cdx
csChFnd80/02212513432D

 32 32  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 23 31  1  6  0  0  0
 25 32  1  6  0  0  0
 27 28  2  0  0  0  0
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M  END
>  <Mol_ID> (515)
611

>  <Formula> (515)
C23H35NaO7

>  <MolWeight> (515)
446.50957

>  <Cat> (515)
S3036

>  <Name> (515)
Pravastatin sodium

>  <Synonyms> (515)
CS-514 Sodium

>  <Target> (515)
HMG-CoA Reductase

>  <Form> (515)
sodium

>  <CAS> (515)
81131-70-6

>  <URL> (515)
http://selleckchem.com/products/pravastatin-pravachol.html

$$$$
Daunomycin HCL.cdx
csChFnd80/02212513432D

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.9292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3371    3.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9895    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3237    2.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    8.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   11.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   12.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 21  2  0  0  0  0
  7 22  2  0  0  0  0
 14 23  1  0  0  0  0
 11 24  1  0  0  0  0
 18 25  1  1  0  0  0
 16 26  1  1  0  0  0
 16 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 30 36  1  1  0  0  0
 34 37  1  1  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
M  END
>  <Mol_ID> (516)
612

>  <Formula> (516)
C27H30ClNO10

>  <MolWeight> (516)
563.9808

>  <Cat> (516)
S3035

>  <Name> (516)
Daunorubicin (RP 13057) HCl

>  <Synonyms> (516)
Daunomycin HCl, Rubidomycin HCl

>  <Target> (516)
ADC Cytotoxin,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,COVID-19,DNA/RNA Synthesis,Topoisomerase

>  <Form> (516)
Hydrochloride

>  <CAS> (516)
23541-50-6

>  <URL> (516)
http://selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
NVP-TAE226.cdx
csChFnd80/02212513432D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (517)
613

>  <Formula> (517)
C23H25ClN6O3

>  <MolWeight> (517)
468.936

>  <Cat> (517)
S2820

>  <Name> (517)
TAE226 (NVP-TAE226)

>  <Synonyms> (517)
N/A

>  <Target> (517)
Apoptosis related,FAK,Pyk2

>  <Form> (517)
free base

>  <CAS> (517)
761437-28-9

>  <URL> (517)
http://selleckchem.com/products/nvp-tae226.html

$$$$
Quercetin.cdx
csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (518)
614

>  <Formula> (518)
C15H10O7

>  <MolWeight> (518)
302.2357

>  <Cat> (518)
S2391

>  <Name> (518)
Quercetin (NSC 9221)

>  <Synonyms> (518)
Sophoretin, C.I. 75720

>  <Target> (518)
Apoptosis related,Autophagy,Mitophagy,PI3K,PKC,Sirtuin,Src

>  <Form> (518)
Free Base

>  <CAS> (518)
117-39-5

>  <URL> (518)
http://selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Naringenin.cdx
csChFnd80/02212513432D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (519)
617

>  <Formula> (519)
C15H12O5

>  <MolWeight> (519)
272.25278

>  <Cat> (519)
S2394

>  <Name> (519)
Naringenin

>  <Synonyms> (519)
NSC 34875, S-Dihydrogenistein, NSC 11855, Salipurol

>  <Target> (519)
P450 (e.g. CYP17)

>  <Form> (519)
free base

>  <CAS> (519)
480-41-1

>  <URL> (519)
http://selleckchem.com/products/naringenin.html

$$$$
Salidroside.cdx
csChFnd80/02212513432D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  6  0  0  0
  4 20  1  6  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (520)
618

>  <Formula> (520)
C14H20O7

>  <MolWeight> (520)
300.3044

>  <Cat> (520)
S2396

>  <Name> (520)
Salidroside

>  <Synonyms> (520)
Rhodioloside

>  <Target> (520)
Mitophagy,mTOR,PREP

>  <Form> (520)
free base

>  <CAS> (520)
10338-51-9

>  <URL> (520)
http://selleckchem.com/products/Salidroside-Rhodioloside.html

$$$$
Palmatine hydrochloride.cdx
csChFnd80/02212513432D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402    0.4472    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (521)
619

>  <Formula> (521)
C21H22ClNO4

>  <MolWeight> (521)
387.85668

>  <Cat> (521)
S2397

>  <Name> (521)
Palmatine chloride

>  <Synonyms> (521)
N/A

>  <Target> (521)
Calcium Channel

>  <Form> (521)
Chloride

>  <CAS> (521)
10605-02-4

>  <URL> (521)
http://selleckchem.com/products/Palmatine-chloride.html

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/02212513432D

 45 50  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4404    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    6.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    8.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1477    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4130    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 14  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 21  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 41  1  0  0  0  0
M  END
>  <Mol_ID> (522)
622

>  <Formula> (522)
C33H34N6O6

>  <MolWeight> (522)
610.65966

>  <Cat> (522)
S2037

>  <Name> (522)
Candesartan Cilexetil

>  <Synonyms> (522)
TCV-116

>  <Target> (522)
Angiotensin Receptor

>  <Form> (522)
free base

>  <CAS> (522)
145040-37-5

>  <URL> (522)
http://selleckchem.com/products/Candesartan-cilexetil-Atacand.html

$$$$
mestranol.cdx
csChFnd80/02212513432D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8001    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7869    6.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  3  0  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (523)
625

>  <Formula> (523)
C21H26O2

>  <MolWeight> (523)
310.42994

>  <Cat> (523)
S2125

>  <Name> (523)
Mestranol

>  <Synonyms> (523)
N/A

>  <Target> (523)
Estrogen/progestogen Receptor

>  <Form> (523)
free base

>  <CAS> (523)
72-33-3

>  <URL> (523)
http://selleckchem.com/products/Mestranol.html

$$$$
Naftopidil.cdx
csChFnd80/02212513432D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5781    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    6.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (524)
626

>  <Formula> (524)
C24H28N2O3

>  <MolWeight> (524)
392.49072

>  <Cat> (524)
S2126

>  <Name> (524)
Naftopidil

>  <Synonyms> (524)
KT-611

>  <Target> (524)
Adrenergic Receptor

>  <Form> (524)
Free Base

>  <CAS> (524)
57149-07-2

>  <URL> (524)
http://selleckchem.com/products/Naftopidil(Flivas).html

$$$$
S-(+)-Rolipram.cdx
csChFnd80/02212513432D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.6538    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    4.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    3.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869    1.6834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4333    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8027    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5027    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5659    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8902    1.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (525)
627

>  <Formula> (525)
C16H21NO3

>  <MolWeight> (525)
275.34284

>  <Cat> (525)
S2127

>  <Name> (525)
S-(+)-Rolipram

>  <Synonyms> (525)
N/A

>  <Target> (525)
PDE

>  <Form> (525)
free base

>  <CAS> (525)
85416-73-5

>  <URL> (525)
http://selleckchem.com/products/sRolipram.html

$$$$
Atropine sulfate monohydrate.cdx
csChFnd80/02212513432D

 52 54  0  0  0  0  0  0  0  0999 V2000
   14.8667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    8.5264    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    9.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    7.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5599    3.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   13.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404   13.7361    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0668   12.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713   14.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520   12.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565   14.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175   14.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356   12.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   11.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   10.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962   10.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764   11.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151   13.7751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3265   13.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265   11.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286   11.4272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7864   12.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7698   11.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680   13.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1058   12.5772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4040   10.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668   15.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334   12.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    7.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404    7.5393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0668    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    8.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520    6.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565    8.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175    8.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    5.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764    5.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151    7.5783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3265    7.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    5.2304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7864    6.4156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7698    5.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680    7.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1058    6.3804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4040    3.9363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668    8.8937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334    6.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 11  1  6  0  0  0
 22 27  1  1  0  0  0
 19 28  1  1  0  0  0
 23 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  2  0  0  0  0
 33 36  1  0  0  0  0
 32 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 32  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 42 46  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 49  1  0  0  0  0
 49 34  1  6  0  0  0
 45 50  1  1  0  0  0
 42 51  1  1  0  0  0
 46 52  1  0  0  0  0
M  END
>  <Mol_ID> (526)
628

>  <Formula> (526)
C34H50N2O11S

>  <MolWeight> (526)
694.8326

>  <Cat> (526)
S2130

>  <Name> (526)
Atropine sulfate monohydrate

>  <Synonyms> (526)
N/A

>  <Target> (526)
AChR,ADC Cytotoxin

>  <Form> (526)
Sulfate monohydrate

>  <CAS> (526)
5908-99-6

>  <URL> (526)
http://selleckchem.com/products/Atropine-sulfate-monohydrate.html

$$$$
Roflumilast.cdx
csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5951    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
>  <Mol_ID> (527)
629

>  <Formula> (527)
C17H14Cl2F2N2O3

>  <MolWeight> (527)
403.2074664

>  <Cat> (527)
S2131

>  <Name> (527)
Roflumilast (B9302-107)

>  <Synonyms> (527)
APTA 2217, B9302-107, BY 217, BYK 20869

>  <Target> (527)
PDE

>  <Form> (527)
free base

>  <CAS> (527)
162401-32-3

>  <URL> (527)
http://selleckchem.com/products/Roflumilast(Daxas).html

$$$$
E7080.cdx
csChFnd80/02212513432D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6321    6.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    5.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    4.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    3.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273    4.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    5.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.1323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0375    3.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    6.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    7.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436    8.4268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    8.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8766    3.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0741    1.3864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2791    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9055    4.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2130    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 28  1  0  0  0  0
M  END
>  <Mol_ID> (528)
630

>  <Formula> (528)
C21H19ClN4O4

>  <MolWeight> (528)
426.85296

>  <Cat> (528)
S1164

>  <Name> (528)
Lenvatinib (E7080)

>  <Synonyms> (528)
N/A

>  <Target> (528)
c-Kit,c-RET,FGFR,PDGFR,VEGFR

>  <Form> (528)
free base

>  <CAS> (528)
417716-92-8

>  <URL> (528)
http://selleckchem.com/products/E7080.html

$$$$
AZD8330.cdx
csChFnd80/02212513432D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 12 18  2  0  0  0  0
 11 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 25  2  0  0  0  0
M  END
>  <Mol_ID> (529)
631

>  <Formula> (529)
C16H17FIN3O4

>  <MolWeight> (529)
461.2267532

>  <Cat> (529)
S2134

>  <Name> (529)
AZD8330

>  <Synonyms> (529)
ARRY704

>  <Target> (529)
MEK

>  <Form> (529)
free base

>  <CAS> (529)
869357-68-6

>  <URL> (529)
http://selleckchem.com/products/AZD8330(ARRY-424704).html

$$$$
Dexamethasone acetate.cdx
csChFnd80/02212513432D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3312    5.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6294    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    6.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556    5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  5 26  1  1  0  0  0
 14 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
 16 33  1  6  0  0  0
M  END
>  <Mol_ID> (530)
633

>  <Formula> (530)
C24H31FO6

>  <MolWeight> (530)
434.4977432

>  <Cat> (530)
S3124

>  <Name> (530)
Dexamethasone Acetate

>  <Synonyms> (530)
NSC 39471,Dexamethasone 21-acetate

>  <Target> (530)
Complement System,COVID-19,IL Receptor

>  <Form> (530)
free base

>  <CAS> (530)
1177-87-3

>  <URL> (530)
http://selleckchem.com/products/dexamethasone-acetate.html

$$$$
Ethynodiol diacetate.cdx
csChFnd80/02212513432D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    6.7229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1322    8.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3446    9.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1683    7.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1237    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7209    4.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4818    6.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 11 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 22 23  3  0  0  0  0
 17 22  1  0  0  0  0
 17 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (531)
634

>  <Formula> (531)
C24H32O4

>  <MolWeight> (531)
384.50848

>  <Cat> (531)
S3160

>  <Name> (531)
Ethynodiol diacetate

>  <Synonyms> (531)
8080 CB,Ethynodiol acetate

>  <Target> (531)
Estrogen/progestogen Receptor

>  <Form> (531)
free base

>  <CAS> (531)
297-76-7

>  <URL> (531)
http://selleckchem.com/products/ethynodiol-diacetate.html

$$$$
Atomoxetine hydrochloride.cdx
csChFnd80/02212513432D

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.3000    0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.7745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.9000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  3  5  1  0  0  0  0
 12 13  1  0  0  0  0
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M  END
>  <Mol_ID> (532)
635

>  <Formula> (532)
C17H22ClNO

>  <MolWeight> (532)
291.81568

>  <Cat> (532)
S3175

>  <Name> (532)
Atomoxetine HCl

>  <Synonyms> (532)
LY 139603 HCl

>  <Target> (532)
5-HT Receptor

>  <Form> (532)
HCl

>  <CAS> (532)
82248-59-7

>  <URL> (532)
http://selleckchem.com/products/atomoxetine-hydrochloride.html

$$$$
BRL54443.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (533)
636

>  <Formula> (533)
C14H18N2O

>  <MolWeight> (533)
230.30552

>  <Cat> (533)
S2852

>  <Name> (533)
BRL-54443

>  <Synonyms> (533)
N/A

>  <Target> (533)
5-HT Receptor

>  <Form> (533)
free base

>  <CAS> (533)
57477-39-1

>  <URL> (533)
http://selleckchem.com/products/brl-54443.html

$$$$
GSK 1292263.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (534)
637

>  <Formula> (534)
C23H28N4O4S

>  <MolWeight> (534)
456.55782

>  <Cat> (534)
S2149

>  <Name> (534)
GSK1292263

>  <Synonyms> (534)
N/A

>  <Target> (534)
GPR

>  <Form> (534)
free base

>  <CAS> (534)
1032823-75-8

>  <URL> (534)
http://selleckchem.com/products/GSK1292263.html

$$$$
Moguisteine.cdx
csChFnd80/02212513432D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (535)
638

>  <Formula> (535)
C16H21NO5S

>  <MolWeight> (535)
339.40664

>  <Cat> (535)
S3104

>  <Name> (535)
Moguisteine

>  <Synonyms> (535)
BBR-2173

>  <Target> (535)
Others

>  <Form> (535)
free base

>  <CAS> (535)
119637-67-1

>  <URL> (535)
http://selleckchem.com/products/moguisteine.html

$$$$
Nadifloxacin.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (536)
639

>  <Formula> (536)
C19H21FN2O4

>  <MolWeight> (536)
360.3794432

>  <Cat> (536)
S3105

>  <Name> (536)
Nadifloxacin

>  <Synonyms> (536)
OPC-7251

>  <Target> (536)
Antibiotics

>  <Form> (536)
free base

>  <CAS> (536)
124858-35-1

>  <URL> (536)
http://selleckchem.com/products/nadifloxacin.html

$$$$
Amitriptyline hydrochloride.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (537)
640

>  <Formula> (537)
C20H24ClN

>  <MolWeight> (537)
313.86426

>  <Cat> (537)
S3183

>  <Name> (537)
Amitriptyline HCl

>  <Synonyms> (537)
N/A

>  <Target> (537)
5-HT Receptor,Histamine Receptor,Serotonin Transporter

>  <Form> (537)
HCl

>  <CAS> (537)
549-18-8

>  <URL> (537)
http://selleckchem.com/products/amitriptyline-hydrochloride.html

$$$$
LDE225.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (538)
641

>  <Formula> (538)
C26H26F3N3O3

>  <MolWeight> (538)
485.4981496

>  <Cat> (538)
S2151

>  <Name> (538)
Sonidegib (NVP-LDE225)

>  <Synonyms> (538)
Erismodegib

>  <Target> (538)
Hedgehog/Smoothened

>  <Form> (538)
free base

>  <CAS> (538)
956697-53-3

>  <URL> (538)
http://selleckchem.com/products/LDE225(NVP-LDE225).html

$$$$
Dabigatran etexilate.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (539)
642

>  <Formula> (539)
C34H41N7O5

>  <MolWeight> (539)
627.73324

>  <Cat> (539)
S2154

>  <Name> (539)
Dabigatran (BIBR-1048) etexilate

>  <Synonyms> (539)
BIBR-1048

>  <Target> (539)
Thrombin

>  <Form> (539)
free base

>  <CAS> (539)
211915-06-9

>  <URL> (539)
http://selleckchem.com/products/BIBR-1048(Dabigatran-etexilate).html

$$$$
KW2449.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (540)
643

>  <Formula> (540)
C20H20N4O

>  <MolWeight> (540)
332.399

>  <Cat> (540)
S2158

>  <Name> (540)
KW-2449

>  <Synonyms> (540)
N/A

>  <Target> (540)
Aurora Kinase,Bcr-Abl,FLT3

>  <Form> (540)
free base

>  <CAS> (540)
1000669-72-6

>  <URL> (540)
http://selleckchem.com/products/KW-2449.html

$$$$
raf265.cdx
csChFnd80/02212513432D

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   18.4324    7.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7324    9.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3630    8.8479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8199    7.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6399    8.9094    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3874    6.5062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2199    7.7807    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796    3.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
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 15 28  1  0  0  0  0
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 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
  9 37  1  0  0  0  0
M  END
>  <Mol_ID> (541)
645

>  <Formula> (541)
C24H16F6N6O

>  <MolWeight> (541)
518.4138592

>  <Cat> (541)
S2161

>  <Name> (541)
RAF265 (CHIR-265)

>  <Synonyms> (541)
N/A

>  <Target> (541)
Apoptosis related,Raf,VEGFR

>  <Form> (541)
free base

>  <CAS> (541)
927880-90-8

>  <URL> (541)
http://selleckchem.com/products/RAF265(CHIR-265).html

$$$$

csChFnd80/02212513432D

 33 33  0  0  0  0  0  0  0  0999 V2000
    7.6412   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2785   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (542)
646

>  <Formula> (542)
C24H30ClN3O5

>  <MolWeight> (542)
475.9651

>  <Cat> (542)
S2170

>  <Name> (542)
Givinostat (ITF2357)

>  <Synonyms> (542)
N/A

>  <Target> (542)
HDAC

>  <Form> (542)
Chloride

>  <CAS> (542)
732302-99-7

>  <URL> (542)
http://selleckchem.com/products/ITF2357(Givinostat).html

$$$$
Daphnetin.cdx
csChFnd80/02212513432D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (543)
647

>  <Formula> (543)
C9H6O4

>  <MolWeight> (543)
178.14154

>  <Cat> (543)
S2554

>  <Name> (543)
Daphnetin

>  <Synonyms> (543)
N/A

>  <Target> (543)
EGFR,PKA,PKC

>  <Form> (543)
free base

>  <CAS> (543)
486-35-1

>  <URL> (543)
http://selleckchem.com/products/Daphnetin.html

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/02212513432D

 15 14  0  0  0  0  0  0  0  0999 V2000
    5.8958    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4958    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    5.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068    5.0476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0247    6.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123    7.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    6.4308    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9859    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (544)
648

>  <Formula> (544)
C7H17Cl2N2O3P

>  <MolWeight> (544)
279.101241

>  <Cat> (544)
S2057

>  <Name> (544)
Cyclophosphamide (NSC-26271) Monohydrate

>  <Synonyms> (544)
Cytoxan Monohydrate

>  <Target> (544)
DNA alkylator

>  <Form> (544)
Monohydrate

>  <CAS> (544)
6055-19-2

>  <URL> (544)
http://selleckchem.com/products/cyclophosphamide-monohydrate.html

$$$$
AG14361.cdx
csChFnd80/02212513432D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7536    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1  7  1  0  0  0  0
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  6 12  1  0  0  0  0
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 13  7  1  0  0  0  0
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 13 15  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (545)
649

>  <Formula> (545)
C19H20N4O

>  <MolWeight> (545)
320.3883

>  <Cat> (545)
S2178

>  <Name> (545)
AG-14361

>  <Synonyms> (545)
N/A

>  <Target> (545)
PARP

>  <Form> (545)
free base

>  <CAS> (545)
328543-09-5

>  <URL> (545)
http://selleckchem.com/products/AG14361.html

$$$$
LY2784544.cdx
csChFnd80/02212513432D

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    7.9042    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7695    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7063    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0709    1.4961    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 21 23  1  0  0  0  0
  8 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (546)
650

>  <Formula> (546)
C23H25ClFN7O

>  <MolWeight> (546)
469.9423032

>  <Cat> (546)
S2179

>  <Name> (546)
Gandotinib (LY2784544)

>  <Synonyms> (546)
N/A

>  <Target> (546)
JAK

>  <Form> (546)
free base

>  <CAS> (546)
1229236-86-5

>  <URL> (546)
http://selleckchem.com/products/LY2784544.html

$$$$
MLN2238.cdx
csChFnd80/02212513432D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  2  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (547)
651

>  <Formula> (547)
C14H19BCl2N2O4

>  <MolWeight> (547)
361.02866

>  <Cat> (547)
S2180

>  <Name> (547)
Ixazomib (MLN2238)

>  <Synonyms> (547)
N/A

>  <Target> (547)
Autophagy,Proteasome

>  <Form> (547)
Free Base

>  <CAS> (547)
1072833-77-2

>  <URL> (547)
http://selleckchem.com/products/MLN-2238.html

$$$$
DESLORATADINE (desloratadine).cdx
csChFnd80/02212513432D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    4.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    6.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    7.2620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8955    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  9  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 13  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (548)
652

>  <Formula> (548)
C19H19ClN2

>  <MolWeight> (548)
310.82056

>  <Cat> (548)
S4012

>  <Name> (548)
Desloratadine

>  <Synonyms> (548)
SCH-34117, NSC 675447

>  <Target> (548)
Histamine Receptor

>  <Form> (548)
free base

>  <CAS> (548)
100643-71-8

>  <URL> (548)
http://selleckchem.com/products/desloratadine.html

$$$$
Oxybutynin chloride.cdx
csChFnd80/02212513432D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.4291    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2097    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4333    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218    6.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5304    0.7154    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (549)
654

>  <Formula> (549)
C22H32ClNO3

>  <MolWeight> (549)
393.94738

>  <Cat> (549)
S3117

>  <Name> (549)
Oxybutynin hydrochloride

>  <Synonyms> (549)
MJ4309-1

>  <Target> (549)
AChR

>  <Form> (549)
hydrochloride

>  <CAS> (549)
1508-65-2

>  <URL> (549)
https://www.selleckchem.com/products/oxybutynin-hydrochloride.html

$$$$
MLN9708.cdx
csChFnd80/02212513432D

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    4.2073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3537    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    7.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0561    2.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9339    6.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9440    7.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2862    6.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3561    1.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4561    2.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  2  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  2  0  0  0  0
 28 34  1  0  0  0  0
M  END
>  <Mol_ID> (550)
655

>  <Formula> (550)
C20H23BCl2N2O9

>  <MolWeight> (550)
517.12162

>  <Cat> (550)
S2181

>  <Name> (550)
Ixazomib Citrate (MLN9708) Analogue

>  <Synonyms> (550)
N/A

>  <Target> (550)
Autophagy,Proteasome

>  <Form> (550)
free base

>  <CAS> (550)
1201902-80-8

>  <URL> (550)
http://selleckchem.com/products/MLN9708.html

$$$$
SB743921.cdx
csChFnd80/02212513432D

 38 40  0  0  0  0  0  0  0  0999 V2000
    6.0538   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.6468    4.4649    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
  9 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 10 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 11  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (551)
656

>  <Formula> (551)
C31H34Cl2N2O3

>  <MolWeight> (551)
553.51926

>  <Cat> (551)
S2182

>  <Name> (551)
SB743921 HCl

>  <Synonyms> (551)
N/A

>  <Target> (551)
Kinesin

>  <Form> (551)
Hydrochloride

>  <CAS> (551)
940929-33-9

>  <URL> (551)
http://selleckchem.com/products/SB-743921.html

$$$$
ivermectin.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (552)
657

>  <Formula> (552)
C48H74O14

>  <MolWeight> (552)
875.09276

>  <Cat> (552)
S1351

>  <Name> (552)
Ivermectin (MK-933)

>  <Synonyms> (552)
MK-933

>  <Target> (552)
AChR,Autophagy,Chloride Channel,COVID-19,HIV,Mitophagy,P2 Receptor

>  <Form> (552)
Free Base

>  <CAS> (552)
70288-86-7

>  <URL> (552)
http://selleckchem.com/products/Ivermectin.html

$$$$
AVC (sulfanilamide).cdx
csChFnd80/02212513432D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.3951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5903    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (553)
658

>  <Formula> (553)
C6H8N2O2S

>  <MolWeight> (553)
172.20492

>  <Cat> (553)
S1685

>  <Name> (553)
Sulfanilamide

>  <Synonyms> (553)
N/A

>  <Target> (553)
Bacterial

>  <Form> (553)
free base

>  <CAS> (553)
63-74-1

>  <URL> (553)
http://selleckchem.com/products/Sulfanilamide.html

$$$$
Avasimibe.cdx
csChFnd80/02212513432D

 35 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (554)
659

>  <Formula> (554)
C29H43NO4S

>  <MolWeight> (554)
501.72102

>  <Cat> (554)
S2187

>  <Name> (554)
Avasimibe (CI-1011)

>  <Synonyms> (554)
PD-148515

>  <Target> (554)
Acyltransferase,P450 (e.g. CYP17)

>  <Form> (554)
free base

>  <CAS> (554)
166518-60-1

>  <URL> (554)
http://selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
AZD8931.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (555)
660

>  <Formula> (555)
C23H25ClFN5O3

>  <MolWeight> (555)
473.9277032

>  <Cat> (555)
S2192

>  <Name> (555)
Sapitinib (AZD8931)

>  <Synonyms> (555)
N/A

>  <Target> (555)
EGFR,HER2

>  <Form> (555)
free base

>  <CAS> (555)
848942-61-0

>  <URL> (555)
http://selleckchem.com/products/AZD8931.html

$$$$
GSK 461364.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (556)
661

>  <Formula> (556)
C27H28F3N5O2S

>  <MolWeight> (556)
543.6037296

>  <Cat> (556)
S2193

>  <Name> (556)
GSK461364

>  <Synonyms> (556)
GSK461364A

>  <Target> (556)
PLK

>  <Form> (556)
free base

>  <CAS> (556)
929095-18-1

>  <URL> (556)
http://selleckchem.com/products/GSK461364.html

$$$$
R406.cdx
csChFnd80/02212513432D

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 41 43  2  0  0  0  0
 41 44  2  0  0  0  0
M  END
>  <Mol_ID> (557)
662

>  <Formula> (557)
C28H29FN6O8S

>  <MolWeight> (557)
628.6286632

>  <Cat> (557)
S2194

>  <Name> (557)
R406

>  <Synonyms> (557)
N/A

>  <Target> (557)
Apoptosis related,FLT3,Syk

>  <Form> (557)
Besylate

>  <CAS> (557)
841290-81-1

>  <URL> (557)
http://selleckchem.com/products/R406.html

$$$$
CYT997.cdx
csChFnd80/02212513432D

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 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (558)
663

>  <Formula> (558)
C24H30N6O2

>  <MolWeight> (558)
434.534

>  <Cat> (558)
S2195

>  <Name> (558)
Lexibulin (CYT997)

>  <Synonyms> (558)
SRI-32007

>  <Target> (558)
Microtubule Associated

>  <Form> (558)
free base

>  <CAS> (558)
917111-44-5

>  <URL> (558)
http://selleckchem.com/products/CYT997.html

$$$$
SGI 1776 free base.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (559)
664

>  <Formula> (559)
C20H22F3N5O

>  <MolWeight> (559)
405.4167896

>  <Cat> (559)
S2198

>  <Name> (559)
SGI-1776 free base

>  <Synonyms> (559)
N/A

>  <Target> (559)
Apoptosis related,Autophagy,FLT3,Haspin Kinase,Pim

>  <Form> (559)
free base

>  <CAS> (559)
1025065-69-3

>  <URL> (559)
http://selleckchem.com/products/SGI-1776.html

$$$$
BMS817378.cdx
csChFnd80/02212513432D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (560)
665

>  <Formula> (560)
C23H15ClF2N4O3

>  <MolWeight> (560)
468.8400064

>  <Cat> (560)
S2201

>  <Name> (560)
BMS-794833

>  <Synonyms> (560)
N/A

>  <Target> (560)
c-Met,RON,VEGFR

>  <Form> (560)
free base

>  <CAS> (560)
1174046-72-0

>  <URL> (560)
http://selleckchem.com/products/BMS-794833.html

$$$$
NVP-BHG712.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (561)
666

>  <Formula> (561)
C26H20F3N7O

>  <MolWeight> (561)
503.4785096

>  <Cat> (561)
S2202

>  <Name> (561)
NVP-BHG712

>  <Synonyms> (561)
N/A

>  <Target> (561)
Bcr-Abl,Ephrin receptor,Raf,Src

>  <Form> (561)
free base

>  <CAS> (561)
940310-85-0

>  <URL> (561)
http://selleckchem.com/products/NVP-BHG712.html

$$$$
OSI 420.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (562)
667

>  <Formula> (562)
C21H22ClN3O4

>  <MolWeight> (562)
415.87008

>  <Cat> (562)
S2205

>  <Name> (562)
OSI-420

>  <Synonyms> (562)
DesMethyl Erlotinib (CP-473420) HCl

>  <Target> (562)
EGFR

>  <Form> (562)
Hydrochloride

>  <CAS> (562)
183320-51-6

>  <URL> (562)
http://selleckchem.com/products/OSI-420-Desmethyl-Erlotinib,CP-473420.html

$$$$
Formestane.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (563)
669

>  <Formula> (563)
C19H26O3

>  <MolWeight> (563)
302.40794

>  <Cat> (563)
S2208

>  <Name> (563)
Formestane

>  <Synonyms> (563)
CGP-32349, NSC 282175

>  <Target> (563)
Aromatase

>  <Form> (563)
free base

>  <CAS> (563)
566-48-3

>  <URL> (563)
http://selleckchem.com/products/Formestane.html

$$$$
DAPT.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (564)
671

>  <Formula> (564)
C23H26F2N2O4

>  <MolWeight> (564)
432.4603464

>  <Cat> (564)
S2215

>  <Name> (564)
DAPT (GSI-IX)

>  <Synonyms> (564)
LY-374973

>  <Target> (564)
Apoptosis related,Autophagy,Beta Amyloid,Secretase

>  <Form> (564)
free base

>  <CAS> (564)
208255-80-5

>  <URL> (564)
http://selleckchem.com/products/DAPT-GSI-IX.html

$$$$
Mubritinib.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (565)
672

>  <Formula> (565)
C25H23F3N4O2

>  <MolWeight> (565)
468.4709296

>  <Cat> (565)
S2216

>  <Name> (565)
Mubritinib (TAK 165)

>  <Synonyms> (565)
N/A

>  <Target> (565)
HER2

>  <Form> (565)
free base

>  <CAS> (565)
366017-09-6

>  <URL> (565)
http://selleckchem.com/products/Mubritinib-TAK-165.html

$$$$
irinotecan.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (566)
673

>  <Formula> (566)
C33H45ClN4O9

>  <MolWeight> (566)
677.1848

>  <Cat> (566)
S2217

>  <Name> (566)
Irinotecan (CPT-11) HCl Trihydrate

>  <Synonyms> (566)
CPT-11 HCl Trihydrate

>  <Target> (566)
Topoisomerase

>  <Form> (566)
HCl & trihydrat

>  <CAS> (566)
136572-09-3

>  <URL> (566)
http://selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

$$$$
PP442.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (567)
674

>  <Formula> (567)
C16H16N6O

>  <MolWeight> (567)
308.33784

>  <Cat> (567)
S2218

>  <Name> (567)
Torkinib (PP242)

>  <Synonyms> (567)
N/A

>  <Target> (567)
Apoptosis related,Autophagy,Mitophagy,mTOR

>  <Form> (567)
free base

>  <CAS> (567)
1092351-67-1

>  <URL> (567)
http://selleckchem.com/products/PP242.html

$$$$
SB 590885.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (568)
676

>  <Formula> (568)
C27H27N5O2

>  <MolWeight> (568)
453.53558

>  <Cat> (568)
S2220

>  <Name> (568)
SB590885

>  <Synonyms> (568)
N/A

>  <Target> (568)
Raf

>  <Form> (568)
free base

>  <CAS> (568)
405554-55-4

>  <URL> (568)
http://selleckchem.com/products/SB590885.html

$$$$
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    7.2620   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 14 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (569)
677

>  <Formula> (569)
C22H18O11

>  <MolWeight> (569)
458.37172

>  <Cat> (569)
S2250

>  <Name> (569)
(-)-Epigallocatechin Gallate

>  <Synonyms> (569)
EGCG

>  <Target> (569)
DNA Methyltransferase,EGFR,Fatty Acid Synthase,HER2,Telomerase

>  <Form> (569)
free base

>  <CAS> (569)
989-51-5

>  <URL> (569)
http://selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
(+)-Usniacin.cdx
csChFnd80/02212513432D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.9569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    3.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3880    2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9575    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7422    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    5.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7020    6.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3450    3.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2081    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5956    1.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872    4.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  2  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  5 25  1  6  0  0  0
M  END
>  <Mol_ID> (570)
678

>  <Formula> (570)
C18H16O7

>  <MolWeight> (570)
344.31544

>  <Cat> (570)
S2252

>  <Name> (570)
(+)-Usniacin

>  <Synonyms> (570)
D-Usnic Acid

>  <Target> (570)
Others

>  <Form> (570)
free base

>  <CAS> (570)
7562-61-0

>  <URL> (570)
http://selleckchem.com/products/Usniacin-D-Usnic-acid.html

$$$$
4-Methylumbelliferone.cdx
csChFnd80/02212513432D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (571)
680

>  <Formula> (571)
C10H8O3

>  <MolWeight> (571)
176.16872

>  <Cat> (571)
S2256

>  <Name> (571)
4-Methylumbelliferone (4-MU)

>  <Synonyms> (571)
N/A

>  <Target> (571)
Others

>  <Form> (571)
free base

>  <CAS> (571)
90-33-5

>  <URL> (571)
http://selleckchem.com/products/4-Methylumbelliferone(4-MU).html

$$$$
AESCULIN.cdx
csChFnd80/02212513432D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6289    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
  2 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  1  0  0  0
 18 21  1  1  0  0  0
 20 22  1  0  0  0  0
 17 23  1  6  0  0  0
 19 24  1  6  0  0  0
M  END
>  <Mol_ID> (572)
681

>  <Formula> (572)
C15H16O9

>  <MolWeight> (572)
340.28214

>  <Cat> (572)
S2258

>  <Name> (572)
Esculin

>  <Synonyms> (572)
Aesculin

>  <Target> (572)
Others

>  <Form> (572)
free base

>  <CAS> (572)
531-75-9

>  <URL> (572)
http://selleckchem.com/products/Aesculin(Esculin).html

$$$$
Andrographolide.cdx
csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.0523    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0523    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2647    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4772    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4772    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8441    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8978    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8978    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3143    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5300    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8300    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606    4.1899    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4238    5.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8833    0.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  2 13  1  6  0  0  0
 10 14  1  6  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  2  0  0  0  0
  2 25  1  1  0  0  0
  3 26  1  1  0  0  0
M  END
>  <Mol_ID> (573)
683

>  <Formula> (573)
C20H30O5

>  <MolWeight> (573)
350.4492

>  <Cat> (573)
S2261

>  <Name> (573)
Andrographolide

>  <Synonyms> (573)
N/A

>  <Target> (573)
NF-¦ÊB

>  <Form> (573)
free base

>  <CAS> (573)
5508-58-7

>  <URL> (573)
http://selleckchem.com/products/Andrographolide.html

$$$$
Apigenin.cdx
csChFnd80/02212513432D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (574)
684

>  <Formula> (574)
C15H10O5

>  <MolWeight> (574)
270.2369

>  <Cat> (574)
S2262

>  <Name> (574)
Apigenin (LY 080400)

>  <Synonyms> (574)
NSC 83244

>  <Target> (574)
P450 (e.g. CYP17)

>  <Form> (574)
free base

>  <CAS> (574)
520-36-5

>  <URL> (574)
http://selleckchem.com/products/Apigenin.html

$$$$
Arbutin.cdx
csChFnd80/02212513432D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1 15  1  1  0  0  0
  3 16  1  1  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  6  0  0  0
M  END
>  <Mol_ID> (575)
685

>  <Formula> (575)
C12H16O7

>  <MolWeight> (575)
272.25124

>  <Cat> (575)
S2263

>  <Name> (575)
Arbutin

>  <Synonyms> (575)
Uva,p-Arbutin, ¦Â-Arbutin

>  <Target> (575)
Tyrosinase

>  <Form> (575)
free base

>  <CAS> (575)
497-76-7

>  <URL> (575)
http://selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

$$$$
Ipriflavone.cdx
csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
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 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (576)
686

>  <Formula> (576)
C18H16O3

>  <MolWeight> (576)
280.31784

>  <Cat> (576)
S2422

>  <Name> (576)
Ipriflavone (Osteofix)

>  <Synonyms> (576)
N/A

>  <Target> (576)
Others

>  <Form> (576)
free base

>  <CAS> (576)
35212-22-7

>  <URL> (576)
http://selleckchem.com/products/ipriflavone.html

$$$$
Asiatic acid.cdx
csChFnd80/02212513432D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4207    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6331    4.5249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.5249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    5.2249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9077    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
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 10  5  1  0  0  0  0
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  4 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 21 27  1  6  0  0  0
  3 28  1  6  0  0  0
  2 29  1  1  0  0  0
  3 30  1  1  0  0  0
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  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
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 28 38  1  0  0  0  0
M  END
>  <Mol_ID> (577)
687

>  <Formula> (577)
C30H48O5

>  <MolWeight> (577)
488.69912

>  <Cat> (577)
S2266

>  <Name> (577)
Asiatic Acid

>  <Synonyms> (577)
Dammarolic acid, Asiantic acid

>  <Target> (577)
p38 MAPK

>  <Form> (577)
free base

>  <CAS> (577)
464-92-6

>  <URL> (577)
http://selleckchem.com/products/Asiatic-acid.html

$$$$
Baicalein.cdx
csChFnd80/02212513432D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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  7 14  2  0  0  0  0
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 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (578)
688

>  <Formula> (578)
C15H10O5

>  <MolWeight> (578)
270.2369

>  <Cat> (578)
S2268

>  <Name> (578)
Baicalein

>  <Synonyms> (578)
N/A

>  <Target> (578)
P450 (e.g. CYP17),PREP

>  <Form> (578)
free base

>  <CAS> (578)
491-67-8

>  <URL> (578)
http://selleckchem.com/products/Baicalein.html

$$$$
Baicalin.cdx
csChFnd80/02212513432D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 14 25  1  0  0  0  0
 18 26  2  0  0  0  0
  3 27  1  6  0  0  0
  1 28  1  6  0  0  0
  2 29  1  1  0  0  0
  6 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (579)
690

>  <Formula> (579)
C21H18O11

>  <MolWeight> (579)
446.36102

>  <Cat> (579)
S2269

>  <Name> (579)
Baicalin (NSC-661431)

>  <Synonyms> (579)
N/A

>  <Target> (579)
GABA Receptor,PREP

>  <Form> (579)
free base

>  <CAS> (579)
21967-41-9

>  <URL> (579)
http://selleckchem.com/products/Baicalin.html

$$$$

csChFnd80/02212513432D

 52 54  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.9962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    4.2962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4243    7.0993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8512    4.2962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0662    4.9962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0662    6.3962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8512    7.0993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4274    2.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    2.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    2.8962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4274    8.4993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2119    3.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    2.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    6.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6309    7.4586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8433    6.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0558    7.4586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0558    8.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8433    9.5586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6309    8.8586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.2640    6.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4227    9.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6351   11.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0516   11.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2157    3.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2157    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4281    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6406    2.0523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6406    3.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4281    4.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8488    4.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4382    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4181    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8488    1.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7704    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9414    2.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  4 12  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 14  1  0  0  0  0
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 12 16  1  0  0  0  0
 10 17  2  0  0  0  0
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  6 19  1  1  0  0  0
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  3 21  1  1  0  0  0
  2 22  1  1  0  0  0
 15 23  1  6  0  0  0
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  1 25  1  6  0  0  0
  2 26  1  6  0  0  0
 21 27  1  0  0  0  0
  8 28  1  6  0  0  0
  7 29  1  6  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 34 36  1  1  0  0  0
 32 37  1  1  0  0  0
 35 38  1  6  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 41  1  0  0  0  0
 45 47  1  1  0  0  0
 43 48  1  1  0  0  0
 43 49  1  6  0  0  0
 44 50  1  6  0  0  0
 49 51  1  0  0  0  0
  5 52  1  1  0  0  0
 52 41  1  6  0  0  0
M  END
>  <Mol_ID> (580)
691

>  <Formula> (580)
C38H72N2O12

>  <MolWeight> (580)
748.98448

>  <Cat> (580)
s1835

>  <Name> (580)
Azithromycin (CP-62993)

>  <Synonyms> (580)
XZ-450,CP-62993

>  <Target> (580)
Antibiotics,Antibiotics for Mammalian Cell Culture,Autophagy,Bacterial,COVID-19

>  <Form> (580)
Free Base

>  <CAS> (580)
83905-01-5

>  <URL> (580)
http://selleckchem.com/products/azithromycin-zithromax.html

$$$$
VX 765.cdx
csChFnd80/02212513432D

 35 37  0  0  0  0  0  0  0  0999 V2000
   12.7846    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7846    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2095    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2095    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    5.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    1.7552    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.4177    3.1528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681    5.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    7.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    5.9479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9517    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7435    5.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517    3.8552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    7.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517    8.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681    8.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    8.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2517    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1860    3.7299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 15  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 27  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (581)
692

>  <Formula> (581)
C24H33ClN4O6

>  <MolWeight> (581)
508.99502

>  <Cat> (581)
S2228

>  <Name> (581)
Belnacasan (VX-765)

>  <Synonyms> (581)
N/A

>  <Target> (581)
Caspase

>  <Form> (581)
free base

>  <CAS> (581)
273404-37-8

>  <URL> (581)
http://selleckchem.com/products/VX-765.html

$$$$
Bengenin.cdx
csChFnd80/02212513432D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  2 15  1  6  0  0  0
  5 16  1  6  0  0  0
  1 17  1  1  0  0  0
  3 18  1  1  0  0  0
  4 19  1  1  0  0  0
 17 20  1  0  0  0  0
  8 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <Mol_ID> (582)
693

>  <Formula> (582)
C14H16O9

>  <MolWeight> (582)
328.27144

>  <Cat> (582)
S2270

>  <Name> (582)
Bergenin

>  <Synonyms> (582)
Cuscutin

>  <Target> (582)
Others

>  <Form> (582)
free base

>  <CAS> (582)
477-90-7

>  <URL> (582)
http://selleckchem.com/products/Bergenin-(Cuscutin).html

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/02212513432D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357    7.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739    8.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    0.0802    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (583)
694

>  <Formula> (583)
C20H18ClNO4

>  <MolWeight> (583)
371.81422

>  <Cat> (583)
S2271

>  <Name> (583)
Berberine chloride (NSC 646666)

>  <Synonyms> (583)
Natural Yellow 18 chloride

>  <Target> (583)
Anti-infection,Apoptosis related,Autophagy,Bcl-2,Caspase,IAP,JNK,p38 MAPK,P450 (e.g. CYP17),PARP,ROS,Topoisomerase

>  <Form> (583)
chloride

>  <CAS> (583)
633-65-8

>  <URL> (583)
http://selleckchem.com/products/Berberine-Hydrochloride.html

$$$$
Caffeic acid.cdx
csChFnd80/02212513432D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (584)
696

>  <Formula> (584)
C9H8O4

>  <MolWeight> (584)
180.15742

>  <Cat> (584)
S2277

>  <Name> (584)
Caffeic Acid

>  <Synonyms> (584)
N/A

>  <Target> (584)
Lipoxygenase,TRP Channel

>  <Form> (584)
free base

>  <CAS> (584)
331-39-5

>  <URL> (584)
http://selleckchem.com/products/Caffeic-acid.html

$$$$
Chlorogenic acid.cdx
csChFnd80/02212513432D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  6 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (585)
697

>  <Formula> (585)
C16H18O9

>  <MolWeight> (585)
354.30872

>  <Cat> (585)
S2280

>  <Name> (585)
Chlorogenic Acid

>  <Synonyms> (585)
NSC 407296, Heriguard

>  <Target> (585)
Others

>  <Form> (585)
free base

>  <CAS> (585)
327-97-9

>  <URL> (585)
http://selleckchem.com/products/Chlorogenic-acid.html

$$$$
Chrysin.cdx
csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (586)
698

>  <Formula> (586)
C15H10O4

>  <MolWeight> (586)
254.2375

>  <Cat> (586)
S2281

>  <Name> (586)
Chrysin

>  <Synonyms> (586)
NSC 407436

>  <Target> (586)
Others

>  <Form> (586)
free base

>  <CAS> (586)
480-40-0

>  <URL> (586)
http://selleckchem.com/products/Chrysin.html

$$$$
Cryptotanshinone.cdx
csChFnd80/02212513432D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (587)
700

>  <Formula> (587)
C19H20O3

>  <MolWeight> (587)
296.3603

>  <Cat> (587)
S2285

>  <Name> (587)
Cryptotanshinone

>  <Synonyms> (587)
Tanshinone C

>  <Target> (587)
Apoptosis related,Autophagy,STAT

>  <Form> (587)
free base

>  <CAS> (587)
35825-57-1

>  <URL> (587)
http://selleckchem.com/products/Cryptotanshinone.html

$$$$
Cyclosporin A.cdx
csChFnd80/02212513432D

 85 85  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    8.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   11.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   12.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663   10.5244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1497   11.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5788   11.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5788   12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   13.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   14.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1455   15.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6621    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    2.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7121    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    2.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3494    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9867    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4116    2.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4116    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9867    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7065    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1141    5.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5189    5.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8165    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9837   11.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  1  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 25 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  6 35  1  1  0  0  0
  1 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 10 40  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  6  0  0  0
 14 43  2  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 24 49  2  0  0  0  0
 23 50  1  0  0  0  0
 29 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 29 64  1  6  0  0  0
 56 65  1  6  0  0  0
 53 66  1  1  0  0  0
 59 67  1  1  0  0  0
 62 68  1  1  0  0  0
 52 69  2  0  0  0  0
 55 70  2  0  0  0  0
 65 71  1  0  0  0  0
 71 72  1  0  0  0  0
 57 73  1  0  0  0  0
 58 74  2  0  0  0  0
 67 75  1  0  0  0  0
 67 76  1  0  0  0  0
 71 77  1  0  0  0  0
 61 78  2  0  0  0  0
 68 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 63 82  1  0  0  0  0
 82 22  1  0  0  0  0
 82 83  2  0  0  0  0
 63 84  1  0  0  0  0
 44 85  1  1  0  0  0
M  END
>  <Mol_ID> (588)
702

>  <Formula> (588)
C62H111N11O12

>  <MolWeight> (588)
1202.61124

>  <Cat> (588)
S2286

>  <Name> (588)
Cyclosporin A (NSC 290193)

>  <Synonyms> (588)
Cyclosporine A, Cyclosporine, Ciclosporin, CsA,NSC 290193

>  <Target> (588)
Antineoplastic and Immunosuppressive Antibiotics,Complement System,Immunology & Inflammation related,phosphatase

>  <Form> (588)
free base

>  <CAS> (588)
59865-13-3

>  <URL> (588)
http://selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

$$$$
Cytisine.cdx
csChFnd80/02212513432D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.3799    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    4.4851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9899    4.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.1052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3899    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048    2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
  3 13  2  0  0  0  0
  7 14  1  1  0  0  0
 11 14  1  1  0  0  0
M  END
>  <Mol_ID> (589)
703

>  <Formula> (589)
C11H14N2O

>  <MolWeight> (589)
190.24166

>  <Cat> (589)
S2287

>  <Name> (589)
Cytisine

>  <Synonyms> (589)
Baphitoxine,Sophorine

>  <Target> (589)
AChR

>  <Form> (589)
free base

>  <CAS> (589)
485-35-8

>  <URL> (589)
http://selleckchem.com/products/Cytisine(Baphitoxine,-Sophorine).html

$$$$
dihydroartemisinin.cdx
csChFnd80/02212513432D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    3.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    6.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    6.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    5.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
  6 15  1  1  0  0  0
  5 16  1  1  0  0  0
 12 17  1  1  0  0  0
  8 18  1  1  0  0  0
  3 19  1  1  0  0  0
  7 20  1  6  0  0  0
 10 21  1  6  0  0  0
  4 22  1  1  0  0  0
 12 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (590)
704

>  <Formula> (590)
C15H24O5

>  <MolWeight> (590)
284.34806

>  <Cat> (590)
S2290

>  <Name> (590)
Dihydroartemisinin (DHA)

>  <Synonyms> (590)
Dihydroqinghaosu, ¦Â-Dihydroartemisinin, Artenimol

>  <Target> (590)
Apoptosis related,Autophagy,NF-¦ÊB

>  <Form> (590)
free base

>  <CAS> (590)
71939-50-9

>  <URL> (590)
http://selleckchem.com/products/Dihydroartemisinin(DHA).html

$$$$
Emodin.cdx
csChFnd80/02212513432D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  2  0  0  0  0
  3 18  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (591)
706

>  <Formula> (591)
C15H10O5

>  <MolWeight> (591)
270.2369

>  <Cat> (591)
S2295

>  <Name> (591)
Emodin

>  <Synonyms> (591)
N/A

>  <Target> (591)
Dehydrogenase

>  <Form> (591)
free base

>  <CAS> (591)
518-82-1

>  <URL> (591)
http://selleckchem.com/products/Emodin.html

$$$$
Enoxolone.cdx
csChFnd80/02212513432D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8977    8.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852   10.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  3 24  1  0  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 18 27  1  1  0  0  0
 17 28  1  1  0  0  0
  2 29  1  6  0  0  0
  3 30  1  0  0  0  0
  4 31  1  6  0  0  0
 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 21 34  1  6  0  0  0
 21 35  1  1  0  0  0
 14 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (592)
707

>  <Formula> (592)
C30H46O4

>  <MolWeight> (592)
470.68384

>  <Cat> (592)
S2296

>  <Name> (592)
Enoxolone

>  <Synonyms> (592)
Glycyrrhetin

>  <Target> (592)
Dehydrogenase

>  <Form> (592)
free base

>  <CAS> (592)
471-53-4

>  <URL> (592)
http://selleckchem.com/products/Enoxolone(Glycyrrhetin).html

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/02212513432D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    5.2369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    0.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    6.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5683    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073    6.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    6.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  2 22  1  0  0  0  0
 14 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  6  0  0  0
M  END
>  <Mol_ID> (593)
708

>  <Formula> (593)
C20H16N2O5

>  <MolWeight> (593)
364.35144

>  <Cat> (593)
S2423

>  <Name> (593)
(S)-10-Hydroxycamptothecin

>  <Synonyms> (593)
10-HCPT

>  <Target> (593)
Topoisomerase

>  <Form> (593)
free base

>  <CAS> (593)
19685-09-7

>  <URL> (593)
http://selleckchem.com/products/10-hydroxycamptothecin.html

$$$$
Fisetin.cdx
csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
>  <Mol_ID> (594)
709

>  <Formula> (594)
C15H10O6

>  <MolWeight> (594)
286.2363

>  <Cat> (594)
S2298

>  <Name> (594)
Fisetin

>  <Synonyms> (594)
N/A

>  <Target> (594)
Sirtuin

>  <Form> (594)
free base

>  <CAS> (594)
528-48-3

>  <URL> (594)
http://selleckchem.com/products/Fisetin(Fustel).html

$$$$
Formononetin.cdx
csChFnd80/02212513432D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (595)
710

>  <Formula> (595)
C16H12O4

>  <MolWeight> (595)
268.26408

>  <Cat> (595)
S2299

>  <Name> (595)
Formononetin

>  <Synonyms> (595)
Formononetol, Biochanin B

>  <Target> (595)
Others

>  <Form> (595)
free base

>  <CAS> (595)
485-72-3

>  <URL> (595)
http://selleckchem.com/products/Formononetin(Formononetol).html

$$$$
Fumalic acid.cdx
csChFnd80/02212513432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (596)
711

>  <Formula> (596)
C10H10O4

>  <MolWeight> (596)
194.184

>  <Cat> (596)
S2300

>  <Name> (596)
Ferulic Acid

>  <Synonyms> (596)
Fumalic Acid

>  <Target> (596)
FGFR

>  <Form> (596)
free base

>  <CAS> (596)
1135-24-6

>  <URL> (596)
http://selleckchem.com/products/Fumalic-acid(Ferulic-acid).html

$$$$
Glycyrrhizic acid.cdx
csChFnd80/02212513432D

 61 67  0  0  0  0  0  0  0  0999 V2000
    9.6869    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7490    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7490    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9615   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3863   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9615   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5366    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1840   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  5 24  1  1  0  0  0
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 18 26  1  1  0  0  0
 17 27  1  1  0  0  0
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  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
 23 34  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 21 40  1  6  0  0  0
 11 41  1  6  0  0  0
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  4 43  1  6  0  0  0
 37 44  1  6  0  0  0
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 51 46  1  0  0  0  0
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M  END
>  <Mol_ID> (597)
712

>  <Formula> (597)
C42H62O16

>  <MolWeight> (597)
822.93208

>  <Cat> (597)
S2302

>  <Name> (597)
Glycyrrhizin (NSC 167409)

>  <Synonyms> (597)
N/A

>  <Target> (597)
Dehydrogenase,High-mobility Group,MAO

>  <Form> (597)
free base

>  <CAS> (597)
1405-86-3

>  <URL> (597)
http://selleckchem.com/products/Glycyrrhizic-acid.html

$$$$
Gramine.cdx
csChFnd80/02212513432D

 13 14  0  0  0  0  0  0  0  0999 V2000
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    2.4249    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (598)
713

>  <Formula> (598)
C11H14N2

>  <MolWeight> (598)
174.24226

>  <Cat> (598)
S2304

>  <Name> (598)
Gramine

>  <Synonyms> (598)
N/A

>  <Target> (598)
ADC Cytotoxin,AdipoR,Adrenergic Receptor

>  <Form> (598)
free base

>  <CAS> (598)
87-52-5

>  <URL> (598)
http://selleckchem.com/products/Gramine.html

$$$$

csChFnd80/02212513432D

 67 73  0  0  0  0  0  0  0  0999 V2000
    8.8495  -10.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0619   -9.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4868  -12.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992  -11.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992  -10.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4868   -9.5925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9116   -9.5925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 65 67  1  0  0  0  0
M  END
>  <Mol_ID> (599)
714

>  <Formula> (599)
C47H80O17

>  <MolWeight> (599)
917.1279

>  <Cat> (599)
S2306

>  <Name> (599)
Gynostemma Extract

>  <Synonyms> (599)
Gynostemma Pentaphyllum, Gypenoside

>  <Target> (599)
Others

>  <Form> (599)
free base

>  <CAS> (599)
80321-63-7

>  <URL> (599)
http://selleckchem.com/products/Gynostemma-Extract.html

$$$$
Tolbutamide.cdx
csChFnd80/02212513432D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  4 11  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (600)
716

>  <Formula> (600)
C12H18N2O3S

>  <MolWeight> (600)
270.34792

>  <Cat> (600)
S2443

>  <Name> (600)
Tolbutamide?(HLS 831)

>  <Synonyms> (600)
HLS 831

>  <Target> (600)
Potassium Channel

>  <Form> (600)
free base

>  <CAS> (600)
64-77-7

>  <URL> (600)
http://selleckchem.com/products/tolbutamide.html

$$$$
Hesperetin.cdx
csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (601)
717

>  <Formula> (601)
C16H14O6

>  <MolWeight> (601)
302.27876

>  <Cat> (601)
S2308

>  <Name> (601)
Hesperetin

>  <Synonyms> (601)
N/A

>  <Target> (601)
Histamine Receptor,TGF-beta/Smad

>  <Form> (601)
free base

>  <CAS> (601)
520-33-2

>  <URL> (601)
http://selleckchem.com/products/Hesperetin.html

$$$$
Hesperidin.cdx
csChFnd80/02212513432D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2704    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   12.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   13.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   13.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  2  9  1  6  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  5 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  1  0  0  0
  3 29  1  1  0  0  0
 15 30  1  1  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 28  1  0  0  0  0
 16 36  1  6  0  0  0
 14 37  1  6  0  0  0
  4 38  1  6  0  0  0
 27 39  2  0  0  0  0
 34 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
>  <Mol_ID> (602)
718

>  <Formula> (602)
C28H34O15

>  <MolWeight> (602)
610.56056

>  <Cat> (602)
S2309

>  <Name> (602)
Hesperidin

>  <Synonyms> (602)
Cirantin

>  <Target> (602)
Others

>  <Form> (602)
free base

>  <CAS> (602)
520-26-3

>  <URL> (602)
http://selleckchem.com/products/Hesperidin.html

$$$$
Honokiol.cdx
csChFnd80/02212513432D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (603)
719

>  <Formula> (603)
C18H18O2

>  <MolWeight> (603)
266.33432

>  <Cat> (603)
S2310

>  <Name> (603)
Honokiol (NSC 293100)

>  <Synonyms> (603)
N/A

>  <Target> (603)
Akt,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,HCV,MEK

>  <Form> (603)
free base

>  <CAS> (603)
35354-74-6

>  <URL> (603)
http://selleckchem.com/products/Honokiol.html

$$$$
Hyodeoxycholic acid.cdx
csChFnd80/02212513432D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101    6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (604)
720

>  <Formula> (604)
C24H40O4

>  <MolWeight> (604)
392.572

>  <Cat> (604)
S2311

>  <Name> (604)
Hyodeoxycholic acid (HDCA)

>  <Synonyms> (604)
NSC 60672

>  <Target> (604)
GPCR19

>  <Form> (604)
free base

>  <CAS> (604)
83-49-8

>  <URL> (604)
http://selleckchem.com/products/Hyodeoxycholic-acid(HDCA).html

$$$$
Icariin.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (605)
721

>  <Formula> (605)
C33H40O15

>  <MolWeight> (605)
676.6617

>  <Cat> (605)
S2312

>  <Name> (605)
Icariin

>  <Synonyms> (605)
N/A

>  <Target> (605)
PDE

>  <Form> (605)
free base

>  <CAS> (605)
489-32-7

>  <URL> (605)
http://selleckchem.com/products/Icariin.html

$$$$
Indole-3-carbinol.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (606)
722

>  <Formula> (606)
C9H9NO

>  <MolWeight> (606)
147.17386

>  <Cat> (606)
S2313

>  <Name> (606)
Indole-3-carbinol

>  <Synonyms> (606)
N/A

>  <Target> (606)
NF-¦ÊB

>  <Form> (606)
free base

>  <CAS> (606)
700-06-1

>  <URL> (606)
http://selleckchem.com/products/Indole-3-carbinol.html

$$$$
Kaempferol.cdx
csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (607)
723

>  <Formula> (607)
C15H10O6

>  <MolWeight> (607)
286.2363

>  <Cat> (607)
S2314

>  <Name> (607)
Kaempferol (NSC 407289)

>  <Synonyms> (607)
Robigenin

>  <Target> (607)
Estrogen/progestogen Receptor,Fatty Acid Synthase

>  <Form> (607)
free base

>  <CAS> (607)
520-18-3

>  <URL> (607)
http://selleckchem.com/products/Kaempferol.html

$$$$
Limonin.cdx
csChFnd80/02212513432D

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 12 26  1  6  0  0  0
  9 27  1  6  0  0  0
  4 28  1  6  0  0  0
  3 29  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 15 34  1  6  0  0  0
 19 35  2  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
>  <Mol_ID> (608)
726

>  <Formula> (608)
C26H30O8

>  <MolWeight> (608)
470.5116

>  <Cat> (608)
S2319

>  <Name> (608)
Limonin

>  <Synonyms> (608)
N/A

>  <Target> (608)
HIV Protease

>  <Form> (608)
free base

>  <CAS> (608)
1180-71-8

>  <URL> (608)
http://selleckchem.com/products/Limonin.html

$$$$
Luteolin.cdx
csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (609)
727

>  <Formula> (609)
C15H10O6

>  <MolWeight> (609)
286.2363

>  <Cat> (609)
S2320

>  <Name> (609)
Luteolin

>  <Synonyms> (609)
Luteoline, Luteolol, Digitoflavone

>  <Target> (609)
ADC Cytotoxin,PDE

>  <Form> (609)
free base

>  <CAS> (609)
491-70-3

>  <URL> (609)
https://www.selleckchem.com/products/luteolin.html

$$$$
Magnolol.cdx
csChFnd80/02212513432D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (610)
728

>  <Formula> (610)
C18H18O2

>  <MolWeight> (610)
266.33432

>  <Cat> (610)
S2321

>  <Name> (610)
Magnolol

>  <Synonyms> (610)
NSC 293099

>  <Target> (610)
Fungal,NF-¦ÊB

>  <Form> (610)
free base

>  <CAS> (610)
528-43-8

>  <URL> (610)
http://selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
matrine.cdx
csChFnd80/02212513432D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
  6 19  1  6  0  0  0
 10 20  1  6  0  0  0
 11 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (611)
729

>  <Formula> (611)
C15H24N2O

>  <MolWeight> (611)
248.36386

>  <Cat> (611)
S2322

>  <Name> (611)
(+)-Matrine

>  <Synonyms> (611)
N/A

>  <Target> (611)
Opioid Receptor

>  <Form> (611)
free base

>  <CAS> (611)
519-02-8

>  <URL> (611)
http://selleckchem.com/products/matrine.html

$$$$
Morin.cdx
csChFnd80/02212513432D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1659    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (612)
730

>  <Formula> (612)
C15H12O8

>  <MolWeight> (612)
320.25098

>  <Cat> (612)
S2325

>  <Name> (612)
Morin Hydrate

>  <Synonyms> (612)
Aurantica

>  <Target> (612)
Others

>  <Form> (612)
Hydrate

>  <CAS> (612)
6202-27-3

>  <URL> (612)
https://www.selleckchem.com/products/Morin-hydrate.html

$$$$
Myricetin.cdx
csChFnd80/02212513432D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (613)
731

>  <Formula> (613)
C15H10O8

>  <MolWeight> (613)
318.2351

>  <Cat> (613)
S2326

>  <Name> (613)
Myricetin

>  <Synonyms> (613)
Cannabiscetin

>  <Target> (613)
MEK

>  <Form> (613)
free base

>  <CAS> (613)
529-44-2

>  <URL> (613)
http://selleckchem.com/products/Myricetin(Cannabiscetin).html

$$$$
Myricitrin.cdx
csChFnd80/02212513432D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 24 14  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  6  0  0  0
 27 32  1  1  0  0  0
 26 33  1  6  0  0  0
M  END
>  <Mol_ID> (614)
732

>  <Formula> (614)
C21H20O12

>  <MolWeight> (614)
464.3763

>  <Cat> (614)
S2327

>  <Name> (614)
Myricitrin

>  <Synonyms> (614)
Myricitrine

>  <Target> (614)
PKC

>  <Form> (614)
free base

>  <CAS> (614)
17912-87-7

>  <URL> (614)
http://selleckchem.com/products/Myricitrin(Myricitrine).html

$$$$
Nalidixic acid.cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (615)
733

>  <Formula> (615)
C12H12N2O3

>  <MolWeight> (615)
232.23528

>  <Cat> (615)
S2328

>  <Name> (615)
Nalidixic acid

>  <Synonyms> (615)
NSC-82174

>  <Target> (615)
Selection Antibiotics for Transfected Cell,Topoisomerase

>  <Form> (615)
free base

>  <CAS> (615)
389-08-2

>  <URL> (615)
http://selleckchem.com/products/Nalidixic-acid(NegGram).html

$$$$
Naringin.cdx
csChFnd80/02212513432D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.1009    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    7.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    7.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507    7.9680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9507    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7920    5.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7927    6.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7927    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0927    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  1  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 23 35  1  1  0  0  0
 32 36  1  1  0  0  0
 31 37  1  6  0  0  0
 34 38  1  6  0  0  0
 33 39  1  6  0  0  0
 24 40  1  6  0  0  0
 35 41  1  0  0  0  0
M  END
>  <Mol_ID> (616)
734

>  <Formula> (616)
C27H32O14

>  <MolWeight> (616)
580.53458

>  <Cat> (616)
S2329

>  <Name> (616)
Naringin

>  <Synonyms> (616)
Naringoside

>  <Target> (616)
P450 (e.g. CYP17)

>  <Form> (616)
free base

>  <CAS> (616)
10236-47-2

>  <URL> (616)
http://selleckchem.com/products/Naringin(Naringoside).html

$$$$
Nobiletin.cdx
csChFnd80/02212513432D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (617)
736

>  <Formula> (617)
C21H22O8

>  <MolWeight> (617)
402.39458

>  <Cat> (617)
S2333

>  <Name> (617)
Nobiletin (NSC 76751)

>  <Synonyms> (617)
Hexamethoxyflavone

>  <Target> (617)
MMP

>  <Form> (617)
free base

>  <CAS> (617)
478-01-3

>  <URL> (617)
http://selleckchem.com/products/Nobiletin(Hexamethoxyflavone).html

$$$$
Oleanolic Acid.cdx
csChFnd80/02212513432D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
  4 34  1  6  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (618)
737

>  <Formula> (618)
C30H48O3

>  <MolWeight> (618)
456.70032

>  <Cat> (618)
S2334

>  <Name> (618)
Oleanolic Acid

>  <Synonyms> (618)
Caryophyllin

>  <Target> (618)
Antiviral

>  <Form> (618)
free base

>  <CAS> (618)
508-02-1

>  <URL> (618)
http://selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

$$$$
Oridonin.cdx
csChFnd80/02212513432D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.5553    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5553    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7677    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5097    5.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1465    5.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    6.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9105    8.4019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4641    6.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1677    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    7.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654    1.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    7.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    9.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15  9  1  0  0  0  0
  9  7  1  1  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  2  0  0  0  0
 10 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  6  0  0  0
  1 21  1  6  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  5 24  1  1  0  0  0
  6 25  1  1  0  0  0
 25 26  1  0  0  0  0
  7 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  6  0  0  0
M  END
>  <Mol_ID> (619)
738

>  <Formula> (619)
C20H28O6

>  <MolWeight> (619)
364.43272

>  <Cat> (619)
S2335

>  <Name> (619)
Oridonin (NSC-250682)

>  <Synonyms> (619)
Isodonol, Rubescenin

>  <Target> (619)
Akt,Bacterial

>  <Form> (619)
free base

>  <CAS> (619)
28957-04-2

>  <URL> (619)
http://selleckchem.com/products/Oridonin(Isodonol).html

$$$$
OROTIC ACID.cdx
csChFnd80/02212513432D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (620)
739

>  <Formula> (620)
C5H4N2O4

>  <MolWeight> (620)
156.09626

>  <Cat> (620)
S2336

>  <Name> (620)
Orotic acid (6-Carboxyuracil)

>  <Synonyms> (620)
N/A

>  <Target> (620)
Others

>  <Form> (620)
free base

>  <CAS> (620)
65-86-1

>  <URL> (620)
http://selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

$$$$
Osthole.cdx
csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (621)
740

>  <Formula> (621)
C15H16O3

>  <MolWeight> (621)
244.28574

>  <Cat> (621)
S2337

>  <Name> (621)
Osthole

>  <Synonyms> (621)
Osthol

>  <Target> (621)
Others

>  <Form> (621)
free base

>  <CAS> (621)
484-12-8

>  <URL> (621)
http://selleckchem.com/products/Osthole(Osthol).html

$$$$
Oxymatrine.cdx
csChFnd80/02212513432D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 11 19  1  1  0  0  0
  5 20  1  6  0  0  0
 10 21  1  6  0  0  0
  6 22  1  6  0  0  0
  4 23  1  0  0  0  0
M  END
>  <Mol_ID> (622)
741

>  <Formula> (622)
C15H24N2O2

>  <MolWeight> (622)
264.36326

>  <Cat> (622)
S2338

>  <Name> (622)
Oxymatrine

>  <Synonyms> (622)
Matrine N-oxide

>  <Target> (622)
Immunology & Inflammation related

>  <Form> (622)
free base

>  <CAS> (622)
16837-52-8

>  <URL> (622)
http://selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Parthenolide.cdx
csChFnd80/02212513432D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (623)
743

>  <Formula> (623)
C15H20O3

>  <MolWeight> (623)
248.3175

>  <Cat> (623)
S2341

>  <Name> (623)
(-)-Parthenolide

>  <Synonyms> (623)
N/A

>  <Target> (623)
HDAC,MDM2/MDMX,NF-¦ÊB,p53

>  <Form> (623)
free base

>  <CAS> (623)
20554-84-1

>  <URL> (623)
http://selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
Phloretin.cdx
csChFnd80/02212513432D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (624)
744

>  <Formula> (624)
C15H14O5

>  <MolWeight> (624)
274.26866

>  <Cat> (624)
S2342

>  <Name> (624)
Phloretin (RJC 02792)

>  <Synonyms> (624)
NSC 407292, Dihydronaringenin

>  <Target> (624)
SGLT

>  <Form> (624)
free base

>  <CAS> (624)
60-82-2

>  <URL> (624)
http://selleckchem.com/products/Phloretin(Dihydronaringenin).html

$$$$
Piperine.cdx
csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (625)
746

>  <Formula> (625)
C17H19NO3

>  <MolWeight> (625)
285.33766

>  <Cat> (625)
S2344

>  <Name> (625)
Piperine

>  <Synonyms> (625)
1-Piperoylpiperidine

>  <Target> (625)
P450 (e.g. CYP17)

>  <Form> (625)
free base

>  <CAS> (625)
94-62-2

>  <URL> (625)
http://selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Puerarin.cdx
csChFnd80/02212513432D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.6700    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892    3.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890    3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697    4.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504    6.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7086    2.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    5.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8646    4.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5058    2.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    4.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140    2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6347    1.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    1.2166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7048    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    3.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6347    3.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0999    2.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    4.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0492    6.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  6  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  1  0  0  0
 22 28  1  1  0  0  0
 25 29  1  6  0  0  0
 23 30  1  6  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (626)
747

>  <Formula> (626)
C21H20O10

>  <MolWeight> (626)
432.3775

>  <Cat> (626)
S2346

>  <Name> (626)
Puerarin

>  <Synonyms> (626)
Kakonein

>  <Target> (626)
5-HT Receptor

>  <Form> (626)
free base

>  <CAS> (626)
3681-99-0

>  <URL> (626)
http://selleckchem.com/products/Puerarin(Kakonein).html

$$$$
Quercetin dihydrate.cdx
csChFnd80/02212513432D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (627)
748

>  <Formula> (627)
C15H14O9

>  <MolWeight> (627)
338.26626

>  <Cat> (627)
S2347

>  <Name> (627)
Quercetin Dihydrate

>  <Synonyms> (627)
Sophoretin

>  <Target> (627)
PI3K,Sirtuin

>  <Form> (627)
Dihydrate

>  <CAS> (627)
6151-25-3

>  <URL> (627)
http://selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Rutaecarpine.cdx
csChFnd80/02212513432D

 22 26  0  0  0  0  0  0  0  0999 V2000
    5.6805    4.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    2.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    6.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  5  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 12  1  0  0  0  0
  6 22  2  0  0  0  0
M  END
>  <Mol_ID> (628)
749

>  <Formula> (628)
C18H13N3O

>  <MolWeight> (628)
287.31532

>  <Cat> (628)
S2349

>  <Name> (628)
Rutaecarpine

>  <Synonyms> (628)
Rutecarpine

>  <Target> (628)
COX

>  <Form> (628)
free base

>  <CAS> (628)
84-26-4

>  <URL> (628)
http://selleckchem.com/products/Rutaecarpine(Rutecarpine).html

$$$$
Rutin DAB10.cdx
csChFnd80/02212513432D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   15.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (629)
750

>  <Formula> (629)
C27H30O16

>  <MolWeight> (629)
610.5175

>  <Cat> (629)
S2350

>  <Name> (629)
Rutin

>  <Synonyms> (629)
Rutoside

>  <Target> (629)
ADC Cytotoxin,Immunology & Inflammation related

>  <Form> (629)
free base

>  <CAS> (629)
153-18-4

>  <URL> (629)
http://selleckchem.com/products/Rutin(Rutoside).html

$$$$
Salicin.cdx
csChFnd80/02212513432D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  1  0  0  0
 17 18  1  0  0  0  0
  2 19  1  6  0  0  0
  3 20  1  1  0  0  0
M  END
>  <Mol_ID> (630)
751

>  <Formula> (630)
C13H18O7

>  <MolWeight> (630)
286.27782

>  <Cat> (630)
S2351

>  <Name> (630)
Salicin

>  <Synonyms> (630)
Salicoside,Salicine

>  <Target> (630)
COX

>  <Form> (630)
free base

>  <CAS> (630)
138-52-3

>  <URL> (630)
http://selleckchem.com/products/Salicin(Salicoside,-Salicine).html

$$$$
Sclareol.cdx
csChFnd80/02212513432D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.3951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6076    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8200    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8200    6.9951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6076    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    5.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    4.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
  4 20  1  1  0  0  0
  2 21  1  1  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (631)
752

>  <Formula> (631)
C20H36O2

>  <MolWeight> (631)
308.49864

>  <Cat> (631)
S2354

>  <Name> (631)
Sclareol

>  <Synonyms> (631)
N/A

>  <Target> (631)
Others

>  <Form> (631)
free base

>  <CAS> (631)
515-03-7

>  <URL> (631)
http://selleckchem.com/products/Sclareol.html

$$$$
Dihydromyricetin.cdx
csChFnd80/02212513432D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (632)
753

>  <Formula> (632)
C15H12O8

>  <MolWeight> (632)
320.25098

>  <Cat> (632)
S2399

>  <Name> (632)
Dihydromyricetin

>  <Synonyms> (632)
Ampeloptin

>  <Target> (632)
GABA Receptor,ROS

>  <Form> (632)
free base

>  <CAS> (632)
27200-12-0

>  <URL> (632)
http://selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Sodium Danshensu.cdx
csChFnd80/02212513432D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0160    2.2244    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (633)
754

>  <Formula> (633)
C9H9NaO5

>  <MolWeight> (633)
220.15453

>  <Cat> (633)
S2401

>  <Name> (633)
Sodium Danshensu

>  <Synonyms> (633)
N/A

>  <Target> (633)
P450 (e.g. CYP17)

>  <Form> (633)
Sodium Salt

>  <CAS> (633)
67920-52-9

>  <URL> (633)
http://selleckchem.com/products/Sodium-Danshensu.html

$$$$
Isoliquiritigenin.cdx
csChFnd80/02212513432D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (634)
755

>  <Formula> (634)
C15H12O4

>  <MolWeight> (634)
256.25338

>  <Cat> (634)
S2404

>  <Name> (634)
Isoliquiritigenin

>  <Synonyms> (634)
N/A

>  <Target> (634)
Aldose Reductase

>  <Form> (634)
free base

>  <CAS> (634)
961-29-5

>  <URL> (634)
http://selleckchem.com/products/Isoliquiritigenin.html

$$$$
Sophocarpine.cdx
csChFnd80/02212513432D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (635)
756

>  <Formula> (635)
C15H22N2O

>  <MolWeight> (635)
246.34798

>  <Cat> (635)
S2405

>  <Name> (635)
Sophocarpine

>  <Synonyms> (635)
N/A

>  <Target> (635)
Potassium Channel

>  <Form> (635)
free base

>  <CAS> (635)
6483-15-4

>  <URL> (635)
http://selleckchem.com/products/Sophocarpine.html

$$$$
Chrysophanic acid.cdx
csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (636)
757

>  <Formula> (636)
C15H10O4

>  <MolWeight> (636)
254.2375

>  <Cat> (636)
S2406

>  <Name> (636)
Chrysophanic Acid

>  <Synonyms> (636)
Chrysophanol

>  <Target> (636)
EGFR,mTOR

>  <Form> (636)
free base

>  <CAS> (636)
481-74-3

>  <URL> (636)
http://selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Curcumol.cdx
csChFnd80/02212513432D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2570    4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    3.2741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3515    2.4012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    3.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    5.2355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3515    5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    1.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    3.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    6.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    3.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    4.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  1 11  2  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (637)
758

>  <Formula> (637)
C15H24O2

>  <MolWeight> (637)
236.34986

>  <Cat> (637)
S2407

>  <Name> (637)
Curcumol

>  <Synonyms> (637)
N/A

>  <Target> (637)
JAK

>  <Form> (637)
free base

>  <CAS> (637)
4871-97-0

>  <URL> (637)
http://selleckchem.com/products/Curcumol.html

$$$$
Astragaloside A.cdx
csChFnd80/02212513432D

 58 65  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117   10.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2661    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4432   10.9278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    9.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3242    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5324    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   12.2546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6612    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   12.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   14.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   14.5199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0514   13.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6619   11.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432   15.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3767   16.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0786   16.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809   17.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809    9.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    5.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    5.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11  8  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 20 28  1  1  0  0  0
 14 28  1  1  0  0  0
 19 29  1  1  0  0  0
 22 30  1  1  0  0  0
 17 31  1  6  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  1  0  0  0
 34 39  1  1  0  0  0
 37 40  1  6  0  0  0
 35 41  1  6  0  0  0
 39 42  1  0  0  0  0
 21 43  1  6  0  0  0
 27 44  1  0  0  0  0
 26 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 44  1  0  0  0  0
 44 50  1  6  0  0  0
 48 51  1  1  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 27 55  1  6  0  0  0
 13 56  1  6  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
M  END
>  <Mol_ID> (638)
762

>  <Formula> (638)
C41H68O14

>  <MolWeight> (638)
784.97022

>  <Cat> (638)
S2415

>  <Name> (638)
Astragaloside A

>  <Synonyms> (638)
N/A

>  <Target> (638)
Calcium Channel

>  <Form> (638)
free base

>  <CAS> (638)
83207-58-3

>  <URL> (638)
http://selleckchem.com/products/astragaloside-a.html

$$$$
Carbamyl-beta-methylcholine chloride.cdx
csChFnd80/02212513432D

 12 10  0  0  0  0  0  0  0  0999 V2000
    1.2167    2.9122    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4333    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.9146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    3.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (639)
763

>  <Formula> (639)
C7H17ClN2O2

>  <MolWeight> (639)
196.67508

>  <Cat> (639)
S2455

>  <Name> (639)
Bethanechol chloride

>  <Synonyms> (639)
Myocholine,Urecholine

>  <Target> (639)
AChR

>  <Form> (639)
quaternary-N Chloride salt

>  <CAS> (639)
590-63-6

>  <URL> (639)
http://selleckchem.com/products/Carbamyl-beta-methylcholine-chloride(Bethanechol-chloride).html

$$$$
Chlorpromazine HCl.cdx
csChFnd80/02212513432D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7452    6.2563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
>  <Mol_ID> (640)
764

>  <Formula> (640)
C17H20Cl2N2S

>  <MolWeight> (640)
355.3251

>  <Cat> (640)
S2456

>  <Name> (640)
Chlorpromazine HCl

>  <Synonyms> (640)
Sonazine

>  <Target> (640)
Dopamine Receptor,Potassium Channel

>  <Form> (640)
Hydrochloride

>  <CAS> (640)
69-09-0

>  <URL> (640)
http://selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

$$$$
Clonidine HCl.cdx
csChFnd80/02212513432D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.5191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    4.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
M  END
>  <Mol_ID> (641)
765

>  <Formula> (641)
C9H10Cl3N3

>  <MolWeight> (641)
266.5548

>  <Cat> (641)
S2458

>  <Name> (641)
Clonidine HCl

>  <Synonyms> (641)
Kapvay

>  <Target> (641)
Adrenergic Receptor,Autophagy

>  <Form> (641)
Hydrochloride

>  <CAS> (641)
4205-91-8

>  <URL> (641)
http://selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

$$$$
S3942 Cardamonin.cdx
csChFnd80/02212513432D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 13  9  2  3  0  0  0
M  CFW  20 B_NG_STER 3
M  END
>  <Mol_ID> (642)
767

>  <Formula> (642)
C16H14O4

>  <MolWeight> (642)
270.27996

>  <Cat> (642)
S3942

>  <Name> (642)
Cardamonin

>  <Synonyms> (642)
Alpinetin chalcone

>  <Target> (642)
TRP Channel

>  <Form> (642)
free base

>  <CAS> (642)
18956-16-6

>  <URL> (642)
http://selleckchem.com/products/cardamonin.html

$$$$
Domperidone.cdx
csChFnd80/02212513432D

 30 34  0  0  0  0  0  0  0  0999 V2000
    5.2260    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    2.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    4.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4880    4.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7670    3.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7037    4.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0037    5.9754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6343    5.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1996    2.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5690    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5058    3.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0731    4.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    4.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5975    6.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8704    2.8503    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  4  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
  6 28  2  0  0  0  0
 23 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (643)
768

>  <Formula> (643)
C22H24ClN5O2

>  <MolWeight> (643)
425.91126

>  <Cat> (643)
S2461

>  <Name> (643)
Domperidone

>  <Synonyms> (643)
N/A

>  <Target> (643)
Dopamine Receptor

>  <Form> (643)
free base

>  <CAS> (643)
57808-66-9

>  <URL> (643)
http://selleckchem.com/products/Domperidone(Motilium).html

$$$$
Estriol.cdx
csChFnd80/02212513432D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (644)
769

>  <Formula> (644)
C18H24O3

>  <MolWeight> (644)
288.38136

>  <Cat> (644)
S2466

>  <Name> (644)
Estriol

>  <Synonyms> (644)
NSC-12169

>  <Target> (644)
Estrogen/progestogen Receptor

>  <Form> (644)
free base

>  <CAS> (644)
50-27-1

>  <URL> (644)
http://selleckchem.com/products/Estriol(Oestriol).html

$$$$
Famciclovir.cdx
csChFnd80/02212513432D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.5253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (645)
770

>  <Formula> (645)
C14H19N5O4

>  <MolWeight> (645)
321.33176

>  <Cat> (645)
S2467

>  <Name> (645)
Famciclovir

>  <Synonyms> (645)
BRL-42810

>  <Target> (645)
Antiviral

>  <Form> (645)
free base

>  <CAS> (645)
104227-87-4

>  <URL> (645)
http://selleckchem.com/products/Famciclovir(Famvir).html

$$$$
Fenbendazole.cdx
csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    0.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8224    3.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9151    2.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    5.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (646)
771

>  <Formula> (646)
C15H13N3O2S

>  <MolWeight> (646)
299.34762

>  <Cat> (646)
S2468

>  <Name> (646)
Fenbendazole

>  <Synonyms> (646)
Fenbendazol,Phenbendasol

>  <Target> (646)
Parasite

>  <Form> (646)
free base

>  <CAS> (646)
43210-67-9

>  <URL> (646)
http://selleckchem.com/products/Fenbendazole(Panacur).html

$$$$
Gallamine triethiodide.cdx
csChFnd80/02212513432D

 39 36  0  0  0  0  0  0  0  0999 V2000
    8.1209    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1209    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    5.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    6.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    7.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540    8.2129    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.7540    4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1705    4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3787    3.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.9127    4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962    4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    3.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.9664    8.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4540    7.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0540    9.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540   10.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3187    8.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0917    5.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5911    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6787    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0787    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4310    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9535    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3264    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    5.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924    4.7392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    8.0924    4.7392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    8.7924    3.3392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (647)
772

>  <Formula> (647)
C30H60I3N3O3

>  <MolWeight> (647)
891.52911

>  <Cat> (647)
S2471

>  <Name> (647)
Gallamine Triethiodide

>  <Synonyms> (647)
N/A

>  <Target> (647)
AChR

>  <Form> (647)
tri-quaternary-N iodide salt

>  <CAS> (647)
65-29-2

>  <URL> (647)
http://selleckchem.com/products/Gallamine-triethiodide(Flaxedil).html

$$$$
Hexestrol.cdx
csChFnd80/02212513432D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  8  3  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (648)
773

>  <Formula> (648)
C18H22O2

>  <MolWeight> (648)
270.36608

>  <Cat> (648)
S2473

>  <Name> (648)
Hexestrol

>  <Synonyms> (648)
Bibenzyl

>  <Target> (648)
Estrogen/progestogen Receptor

>  <Form> (648)
free base

>  <CAS> (648)
84-16-2

>  <URL> (648)
http://selleckchem.com/products/Hexestrol(Bibenzyl).html

$$$$
Imatinib.cdx
csChFnd80/02212513432D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.8371   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (649)
774

>  <Formula> (649)
C29H31N7O

>  <MolWeight> (649)
493.60274

>  <Cat> (649)
S2475

>  <Name> (649)
Imatinib (STI571)

>  <Synonyms> (649)
STI571,Gleevec, Glivec, CGP057148B

>  <Target> (649)
Autophagy,Bcr-Abl,c-Kit,PDGFR

>  <Form> (649)
free base

>  <CAS> (649)
152459-95-5

>  <URL> (649)
http://selleckchem.com/products/Imatinib(STI571).html

$$$$
Loperamide HCl.cdx
csChFnd80/02212513432D

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    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5528    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2373    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2273    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8649    7.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5126    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5227    7.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1555    0.6854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
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 29 23  1  0  0  0  0
 24 30  2  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 24  1  0  0  0  0
M  END
>  <Mol_ID> (650)
776

>  <Formula> (650)
C29H34Cl2N2O2

>  <MolWeight> (650)
513.49846

>  <Cat> (650)
S2480

>  <Name> (650)
Loperamide HCl

>  <Synonyms> (650)
ADL 2-1294,R-18553 hydrochloride

>  <Target> (650)
Autophagy,Opioid Receptor

>  <Form> (650)
Hydrochloride

>  <CAS> (650)
34552-83-5

>  <URL> (650)
http://selleckchem.com/products/Loperamide-hydrochloride.html

$$$$
Manidipine.cdx
csChFnd80/02212513432D

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    3.6289    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.2951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 34  1  0  0  0  0
 35 41  2  0  0  0  0
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M  END
>  <Mol_ID> (651)
777

>  <Formula> (651)
C35H38N4O6

>  <MolWeight> (651)
610.69942

>  <Cat> (651)
S2481

>  <Name> (651)
Manidipine

>  <Synonyms> (651)
CV-4093,(¡À)-Manidipine

>  <Target> (651)
Calcium Channel

>  <Form> (651)
free base

>  <CAS> (651)
89226-50-6

>  <URL> (651)
http://selleckchem.com/products/Manidipine(Manyper).html

$$$$
LY 411575.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (652)
778

>  <Formula> (652)
C26H23F2N3O4

>  <MolWeight> (652)
479.4753264

>  <Cat> (652)
S2714

>  <Name> (652)
LY411575

>  <Synonyms> (652)
N/A

>  <Target> (652)
Apoptosis related,Notch,Secretase

>  <Form> (652)
free base

>  <CAS> (652)
209984-57-6

>  <URL> (652)
http://selleckchem.com/products/ly-411575.html

$$$$
PCI-32765.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (653)
779

>  <Formula> (653)
C25H24N6O2

>  <MolWeight> (653)
440.49706

>  <Cat> (653)
S2680

>  <Name> (653)
Ibrutinib (PCI-32765)

>  <Synonyms> (653)
PCI-32765,Imbruvica

>  <Target> (653)
BTK,Target Protein Ligand

>  <Form> (653)
free base

>  <CAS> (653)
936563-96-1

>  <URL> (653)
http://selleckchem.com/products/pci-32765.html

$$$$
TAK-901.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (654)
780

>  <Formula> (654)
C28H32N4O3S

>  <MolWeight> (654)
504.64368

>  <Cat> (654)
S2718

>  <Name> (654)
TAK-901

>  <Synonyms> (654)
N/A

>  <Target> (654)
Aurora Kinase

>  <Form> (654)
free base

>  <CAS> (654)
934541-31-8

>  <URL> (654)
http://selleckchem.com/products/tak-901.html

$$$$
TG1012009.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (655)
781

>  <Formula> (655)
C26H35N7O2S

>  <MolWeight> (655)
509.6668

>  <Cat> (655)
S2692

>  <Name> (655)
TG101209

>  <Synonyms> (655)
N/A

>  <Target> (655)
c-RET,FLT3,JAK

>  <Form> (655)
free base

>  <CAS> (655)
936091-14-4

>  <URL> (655)
http://selleckchem.com/products/tg101209.html

$$$$
WAY362450.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (656)
782

>  <Formula> (656)
C25H24F2N2O3

>  <MolWeight> (656)
438.4664664

>  <Cat> (656)
S2694

>  <Name> (656)
Turofexorate Isopropyl (XL335)

>  <Synonyms> (656)
Fxr 450

>  <Target> (656)
FXR

>  <Form> (656)
free base

>  <CAS> (656)
629664-81-9

>  <URL> (656)
http://selleckchem.com/products/way-362450.html

$$$$
AMG900.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (657)
783

>  <Formula> (657)
C28H21N7OS

>  <MolWeight> (657)
503.57764

>  <Cat> (657)
S2719

>  <Name> (657)
AMG-900

>  <Synonyms> (657)
N/A

>  <Target> (657)
Aurora Kinase

>  <Form> (657)
free base

>  <CAS> (657)
945595-80-2

>  <URL> (657)
http://selleckchem.com/products/amg-900.html

$$$$

csChFnd80/02212513432D

 34 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (658)
786

>  <Formula> (658)
C22H30Cl2N4O6

>  <MolWeight> (658)
517.4028

>  <Cat> (658)
S2485

>  <Name> (658)
Mitoxantrone (NSC-301739)?2HCl

>  <Synonyms> (658)
NSC-301739 2HCl

>  <Target> (658)
Apoptosis related,COVID-19,PKC,Topoisomerase

>  <Form> (658)
Dihydrochloride

>  <CAS> (658)
70476-82-3

>  <URL> (658)
http://selleckchem.com/products/Mitoxantrone-Hydrochloride.html

$$$$
Moroxydine HCl.cdx
csChFnd80/02212513432D

 13 12  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (659)
787

>  <Formula> (659)
C6H14ClN5O

>  <MolWeight> (659)
207.66126

>  <Cat> (659)
S2486

>  <Name> (659)
Moroxydine HCl

>  <Synonyms> (659)
ABOB hydrochloride

>  <Target> (659)
Antiviral

>  <Form> (659)
Hydrochloride

>  <CAS> (659)
3160-91-6

>  <URL> (659)
http://selleckchem.com/products/Moroxydine-hydrochloride.html

$$$$
Mycophenolic acid.cdx
csChFnd80/02212513432D

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    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  2  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (660)
788

>  <Formula> (660)
C17H20O6

>  <MolWeight> (660)
320.3371

>  <Cat> (660)
S2487

>  <Name> (660)
Mycophenolic acid

>  <Synonyms> (660)
Mycophenolate, RS-61443

>  <Target> (660)
Antineoplastic and Immunosuppressive Antibiotics,Dehydrogenase,Selection Antibiotics for Transfected Cell

>  <Form> (660)
free base

>  <CAS> (660)
24280-93-1

>  <URL> (660)
http://selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

$$$$
nateglinide.cdx
csChFnd80/02212513432D

 23 24  0  0  0  0  0  0  0  0999 V2000
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (661)
789

>  <Formula> (661)
C19H27NO3

>  <MolWeight> (661)
317.42258

>  <Cat> (661)
S2489

>  <Name> (661)
Nateglinide

>  <Synonyms> (661)
Starlix,A-4166,SDZ DJN 608

>  <Target> (661)
Potassium Channel

>  <Form> (661)
free base

>  <CAS> (661)
105816-04-4

>  <URL> (661)
http://selleckchem.com/products/Nateglinide(Starlix).html

$$$$
Novobiocin sodium.cdx
csChFnd80/02212513432D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    9.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1781    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5988    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0166    8.0306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  2 30  1  6  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 15 38  2  0  0  0  0
 26 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (662)
791

>  <Formula> (662)
C31H35N2NaO11

>  <MolWeight> (662)
634.60617

>  <Cat> (662)
S2492

>  <Name> (662)
Novobiocin Sodium (NSC 2382)

>  <Synonyms> (662)
Albamycin,Cathomycin,NSC 2382

>  <Target> (662)
Antineoplastic and Immunosuppressive Antibiotics,Topoisomerase

>  <Form> (662)
Sodium Salt

>  <CAS> (662)
1476-53-5

>  <URL> (662)
http://selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
Olanzapine.cdx
csChFnd80/02212513432D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.2342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042    2.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    4.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (663)
792

>  <Formula> (663)
C17H20N4S

>  <MolWeight> (663)
312.4325

>  <Cat> (663)
S2493

>  <Name> (663)
Olanzapine

>  <Synonyms> (663)
LY170053,Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera

>  <Target> (663)
5-HT Receptor,Dopamine Receptor

>  <Form> (663)
free base

>  <CAS> (663)
132539-06-1

>  <URL> (663)
http://selleckchem.com/products/Olanzapine(Zyprexa).html

$$$$
Olopatadine HCl.cdx
csChFnd80/02212513432D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    8.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    8.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851    4.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9183    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9410    4.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2287    6.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7551    0.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (664)
793

>  <Formula> (664)
C21H24ClNO3

>  <MolWeight> (664)
373.87316

>  <Cat> (664)
S2494

>  <Name> (664)
Olopatadine HCl

>  <Synonyms> (664)
ALO4943A,KW4679

>  <Target> (664)
Histamine Receptor

>  <Form> (664)
Hydrochloride

>  <CAS> (664)
140462-76-6

>  <URL> (664)
http://selleckchem.com/products/Olopatadine-hydrochloride(Opatanol).html

$$$$
Ozagrel.cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (665)
794

>  <Formula> (665)
C13H12N2O2

>  <MolWeight> (665)
228.24658

>  <Cat> (665)
S2496

>  <Name> (665)
Ozagrel

>  <Synonyms> (665)
OKY-046

>  <Target> (665)
P450 (e.g. CYP17),Prostaglandin Receptor

>  <Form> (665)
free base

>  <CAS> (665)
82571-53-7

>  <URL> (665)
http://selleckchem.com/products/Ozagrel.html

$$$$
Pancuronium bromide.cdx
csChFnd80/02212513432D

 47 50  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.6953    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0268    6.7278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4579    8.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448    5.5951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5243    9.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9555   10.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1597    8.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0448    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448    6.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448    6.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224    5.2092    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    7.3224    5.2092    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 14 10  1  0  0  0  0
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 17 12  1  0  0  0  0
  1 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 16 23  1  1  0  0  0
  2 24  1  6  0  0  0
  4 25  1  6  0  0  0
 10 26  1  6  0  0  0
 11 27  1  6  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 18  1  0  0  0  0
 18 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 23 40  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 23  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
>  <Mol_ID> (666)
795

>  <Formula> (666)
C35H60Br2N2O4

>  <MolWeight> (666)
732.6699

>  <Cat> (666)
S2497

>  <Name> (666)
Pancuronium dibromide

>  <Synonyms> (666)
Pavulon

>  <Target> (666)
AChR

>  <Form> (666)
di-quaternary-N bromide salt

>  <CAS> (666)
15500-66-0

>  <URL> (666)
http://selleckchem.com/products/Pancuronium-bromide(Pavulon).html

$$$$
GSK2126458.cdx
csChFnd80/02212513432D

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
>  <Mol_ID> (667)
796

>  <Formula> (667)
C25H17F2N5O3S

>  <MolWeight> (667)
505.4959864

>  <Cat> (667)
S2658

>  <Name> (667)
Omipalisib (GSK2126458)

>  <Synonyms> (667)
GSK458

>  <Target> (667)
Autophagy,mTOR,PI3K

>  <Form> (667)
free base

>  <CAS> (667)
1086062-66-9

>  <URL> (667)
http://selleckchem.com/products/gsk2126458.html

$$$$
Quinine hydrochloride dihydrate.cdx
csChFnd80/02212513432D

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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
 22 24  1  6  0  0  0
 24 25  2  0  0  0  0
 20 26  1  6  0  0  0
M  END
>  <Mol_ID> (668)
797

>  <Formula> (668)
C20H29ClN2O4

>  <MolWeight> (668)
396.90826

>  <Cat> (668)
S2502

>  <Name> (668)
Quinine HCl Dihydrate

>  <Synonyms> (668)
N/A

>  <Target> (668)
Potassium Channel

>  <Form> (668)
Hydrochloride dihydrate

>  <CAS> (668)
6119-47-7

>  <URL> (668)
http://selleckchem.com/products/Quinine-hydrochloride-dihydrate.html

$$$$
Racecadotril.cdx
csChFnd80/02212513432D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (669)
798

>  <Formula> (669)
C21H23NO4S

>  <MolWeight> (669)
385.47662

>  <Cat> (669)
S2503

>  <Name> (669)
Racecadotril

>  <Synonyms> (669)
Acetorphan

>  <Target> (669)
Opioid Receptor

>  <Form> (669)
free base

>  <CAS> (669)
81110-73-8

>  <URL> (669)
http://selleckchem.com/products/Racecadotril(Acetorphan).html

$$$$
Ribavirin.cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1707    1.9341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    3.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    5.6523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4838    7.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8107    8.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471    8.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  4  8  1  6  0  0  0
  3  9  1  6  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <Mol_ID> (670)
799

>  <Formula> (670)
C8H12N4O5

>  <MolWeight> (670)
244.20468

>  <Cat> (670)
S2504

>  <Name> (670)
Ribavirin (ICN-1229)

>  <Synonyms> (670)
NSC-163039, RTCA, Tribavirin

>  <Target> (670)
Antiviral

>  <Form> (670)
free base

>  <CAS> (670)
36791-04-5

>  <URL> (670)
http://selleckchem.com/products/Ribavirin(Copegus).html

$$$$
Rosiglitazone maleate.cdx
csChFnd80/02212513432D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    8.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    8.0933    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.4537    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    6.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    8.6628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9106    7.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169    5.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5951    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (671)
800

>  <Formula> (671)
C22H23N3O7S

>  <MolWeight> (671)
473.49892

>  <Cat> (671)
S2505

>  <Name> (671)
Rosiglitazone (BRL-49653) maleate

>  <Synonyms> (671)
BRL-49653C

>  <Target> (671)
Autophagy,Ferroptosis,PPAR,TRP Channel

>  <Form> (671)
Maleate

>  <CAS> (671)
155141-29-0

>  <URL> (671)
http://selleckchem.com/products/Rosiglitazone-maleate.html

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/02212513432D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0387    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8305    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    5.4492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7970    4.9375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3953    6.2032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6783    6.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0998    8.2131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    6.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    4.9957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6683    7.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    7.4157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    3.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    9.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340    6.9076    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20  1  1  6  0  0  0
 16 21  1  6  0  0  0
 15 22  1  6  0  0  0
 14 23  1  6  0  0  0
 15 24  1  0  0  0  0
 24 14  1  0  0  0  0
 17 25  1  0  0  0  0
 13 26  1  1  0  0  0
M  END
>  <Mol_ID> (672)
801

>  <Formula> (672)
C17H22BrNO4

>  <MolWeight> (672)
384.26488

>  <Cat> (672)
S2508

>  <Name> (672)
Scopolamine (LSM-4015) HBr

>  <Synonyms> (672)
LSM-4015,NSC 61806,(-)-Scopolamine hydrobromide, Hyoscine hydrobromide, Scopine hydrobromide

>  <Target> (672)
AChR

>  <Form> (672)
Hydrobromide

>  <CAS> (672)
114-49-8

>  <URL> (672)
http://selleckchem.com/products/Scopolamine-hydrobromide.html

$$$$
Sotalol HCl.cdx
csChFnd80/02212513432D

 19 18  0  0  0  0  0  0  0  0999 V2000
    5.5878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7878    3.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    2.7834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    2.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    3.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.9958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4951    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (673)
802

>  <Formula> (673)
C12H21ClN2O3S

>  <MolWeight> (673)
308.82474

>  <Cat> (673)
S2509

>  <Name> (673)
Sotalol HCl

>  <Synonyms> (673)
MJ-1999

>  <Target> (673)
Adrenergic Receptor

>  <Form> (673)
Hydrochloride

>  <CAS> (673)
959-24-0

>  <URL> (673)
http://selleckchem.com/products/Sotalol-hydrochloride(Betapace).html

$$$$
Sulfadoxine.cdx
csChFnd80/02212513432D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    1.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (674)
804

>  <Formula> (674)
C12H14N4O4S

>  <MolWeight> (674)
310.32896

>  <Cat> (674)
S2511

>  <Name> (674)
Sulfadoxine

>  <Synonyms> (674)
Sulphadoxine

>  <Target> (674)
Anti-infection

>  <Form> (674)
free base

>  <CAS> (674)
2447-57-6

>  <URL> (674)
http://selleckchem.com/products/Sulfadoxine(Sulphadoxine).html

$$$$
Vardenafil hydrochloride trihydrate.cdx
csChFnd80/02212513432D

 38 37  0  0  0  0  0  0  0  0999 V2000
    4.8518    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    4.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    5.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.5392    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    2.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    5.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849    6.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849    6.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    5.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    2.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    4.8368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7553    5.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7553    6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    6.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    9.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    5.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9097    6.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    7.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5179    3.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5179    8.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8826    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3137    2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4338    3.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0338    3.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7338    2.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  2  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 18  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 24  2  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (675)
806

>  <Formula> (675)
C23H39ClN6O7S

>  <MolWeight> (675)
579.10976

>  <Cat> (675)
S2515

>  <Name> (675)
Vardenafil HCl Trihydrate

>  <Synonyms> (675)
BAY38-9456

>  <Target> (675)
PDE

>  <Form> (675)
Hydrochloride trihydrate

>  <CAS> (675)
330808-88-3

>  <URL> (675)
http://selleckchem.com/products/Vardenafil(Vivanza).html

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5098    2.5083    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
>  <Mol_ID> (676)
807

>  <Formula> (676)
C20H24ClN

>  <MolWeight> (676)
313.86426

>  <Cat> (676)
S2517

>  <Name> (676)
Maprotiline HCl

>  <Synonyms> (676)
N/A

>  <Target> (676)
Adrenergic Receptor

>  <Form> (676)
Hydrochloride

>  <CAS> (676)
10347-81-6

>  <URL> (676)
http://selleckchem.com/products/Maprotiline-hydrochloride.html

$$$$
Naphazoline hydrochloride.cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9201    3.3104    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (677)
808

>  <Formula> (677)
C14H15ClN2

>  <MolWeight> (677)
246.7353

>  <Cat> (677)
S2519

>  <Name> (677)
Naphazoline HCl

>  <Synonyms> (677)
N/A

>  <Target> (677)
Adrenergic Receptor

>  <Form> (677)
Hydrochloride

>  <CAS> (677)
550-99-2

>  <URL> (677)
http://selleckchem.com/products/Naphazoline-hydrochloride-Naphcon.html

$$$$
Ciclopirox.cdx
csChFnd80/02212513432D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <Mol_ID> (678)
812

>  <Formula> (678)
C12H17NO2

>  <MolWeight> (678)
207.26888

>  <Cat> (678)
S2528

>  <Name> (678)
Ciclopirox

>  <Synonyms> (678)
HOE 296b, Penlac

>  <Target> (678)
ATPase,Fungal

>  <Form> (678)
Free Base

>  <CAS> (678)
29342-05-0

>  <URL> (678)
http://selleckchem.com/products/Ciclopirox-Penlac.html

$$$$
Dopamine hydrochloride.cdx
csChFnd80/02212513432D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (679)
813

>  <Formula> (679)
C8H12ClNO2

>  <MolWeight> (679)
189.63938

>  <Cat> (679)
S2529

>  <Name> (679)
Dopamine HCl

>  <Synonyms> (679)
ASL279, NSC 173182

>  <Target> (679)
Dopamine Receptor

>  <Form> (679)
Hydrochloride

>  <CAS> (679)
62-31-7

>  <URL> (679)
http://selleckchem.com/products/Dopamine-hydrochloride-Inotropin.html

$$$$
L-Ascorbyl 6-palmitate.cdx
csChFnd80/02212513432D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.4680    0.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    1.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1705    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    4.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    1.3923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1528    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652    1.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7901    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0025    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2149    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4274    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6398    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8522    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0647    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2771    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4895    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7020    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9144    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1268    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3393    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5517    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7641    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776    3.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682    0.4679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  2  0  0  0  0
  9 29  1  6  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (680)
815

>  <Formula> (680)
C22H38O7

>  <MolWeight> (680)
414.53292

>  <Cat> (680)
S2532

>  <Name> (680)
L-Ascorbyl 6-palmitate

>  <Synonyms> (680)
N/A

>  <Form> (680)
free base

>  <CAS> (680)
137-66-6

>  <URL> (680)
http://selleckchem.com/products/L-Ascorbyl-6-palmitate.html

$$$$
Ritodrine hydrochloride.cdx
csChFnd80/02212513432D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    4.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    0.7477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4784    2.6542    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
  8 22  1  6  0  0  0
  9 23  1  6  0  0  0
M  END
>  <Mol_ID> (681)
816

>  <Formula> (681)
C17H22ClNO3

>  <MolWeight> (681)
323.81448

>  <Cat> (681)
S2533

>  <Name> (681)
Ritodrine HCl

>  <Synonyms> (681)
NSC 291565,DU 21220, Ritodrine

>  <Target> (681)
Adrenergic Receptor

>  <Form> (681)
Hydrochloride

>  <CAS> (681)
23239-51-2

>  <URL> (681)
http://selleckchem.com/products/Ritodrine-hydrochloride-Yutopar.html

$$$$
Econazole nitrate.cdx
csChFnd80/02212513432D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7489    3.6750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.4465    4.8832    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.4465    2.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3537    3.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (682)
818

>  <Formula> (682)
C18H16Cl3N3O4

>  <MolWeight> (682)
444.69634

>  <Cat> (682)
S2535

>  <Name> (682)
Econazole nitrate

>  <Synonyms> (682)
NSC 243115,Spectazole

>  <Target> (682)
Calcium Channel,Fungal

>  <Form> (682)
Nitrate

>  <CAS> (682)
24169-02-6

>  <URL> (682)
http://selleckchem.com/products/Econazole-nitrate-Spectazole.html

$$$$
Miconazole.cdx
csChFnd80/02212513432D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902    3.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    5.1169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    6.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 14  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
>  <Mol_ID> (683)
819

>  <Formula> (683)
C18H14Cl4N2O

>  <MolWeight> (683)
416.12856

>  <Cat> (683)
S2536

>  <Name> (683)
Miconazole

>  <Synonyms> (683)
Monistat,R18134

>  <Target> (683)
Fungal

>  <Form> (683)
Free Base

>  <CAS> (683)
22916-47-8

>  <URL> (683)
http://selleckchem.com/products/Miconazole-Monistat.html

$$$$
Secnidazole.cdx
csChFnd80/02212513432D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4680    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705    5.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    5.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2556    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0432    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (684)
820

>  <Formula> (684)
C7H11N3O3

>  <MolWeight> (684)
185.18054

>  <Cat> (684)
S2537

>  <Name> (684)
Secnidazole

>  <Synonyms> (684)
PM 185184, RP 14539

>  <Target> (684)
Anti-infection

>  <Form> (684)
free base

>  <CAS> (684)
3366-95-8

>  <URL> (684)
http://selleckchem.com/products/Secnidazole-Flagentyl.html

$$$$
untitled.cdx
csChFnd80/02212513432D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  8 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 23  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (685)
821

>  <Formula> (685)
C19H18ClN3O5S

>  <MolWeight> (685)
435.88132

>  <Cat> (685)
S3002

>  <Name> (685)
Rivaroxaban (BAY 59-7939)

>  <Synonyms> (685)
BAY 59-7939

>  <Target> (685)
Factor Xa

>  <Form> (685)
free base

>  <CAS> (685)
366789-02-8

>  <URL> (685)
http://selleckchem.com/products/Rivaroxaban.html

$$$$
fty720.cdx
csChFnd80/02212513432D

 23 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9825    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712    3.0198    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (686)
822

>  <Formula> (686)
C19H34ClNO2

>  <MolWeight> (686)
343.93176

>  <Cat> (686)
S5002

>  <Name> (686)
Fingolimod (FTY720) HCl

>  <Synonyms> (686)
Fingolimod Hydrochloride,FTY720

>  <Target> (686)
S1P Receptor

>  <Form> (686)
Hydrochloride

>  <CAS> (686)
162359-56-0

>  <URL> (686)
http://selleckchem.com/products/FTY720.html

$$$$
Toremifene Citrate.cdx
csChFnd80/02212513432D

 42 43  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    8.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    5.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    8.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  7 20  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  2  0  0  0  0
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 27 28  1  0  0  0  0
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 29 25  1  0  0  0  0
 30 31  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 37  2  0  0  0  0
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 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 33 41  1  0  0  0  0
 35 42  1  0  0  0  0
M  END
>  <Mol_ID> (687)
825

>  <Formula> (687)
C32H36ClNO8

>  <MolWeight> (687)
598.08314

>  <Cat> (687)
S1776

>  <Name> (687)
Toremifene Citrate (NK 622)

>  <Synonyms> (687)
NSC 613680,NK 622 Citrate

>  <Target> (687)
Estrogen/progestogen Receptor

>  <Form> (687)
Citrate

>  <CAS> (687)
89778-27-8

>  <URL> (687)
http://selleckchem.com/products/Toremifene-Citrate(Fareston).html

$$$$
CAL-1011.cdx
csChFnd80/02212513432D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (688)
826

>  <Formula> (688)
C22H18FN7O

>  <MolWeight> (688)
415.4230232

>  <Cat> (688)
S2226

>  <Name> (688)
Idelalisib

>  <Synonyms> (688)
CAL-101, GS-1101

>  <Target> (688)
Autophagy,PI3K

>  <Form> (688)
free base

>  <CAS> (688)
870281-82-6

>  <URL> (688)
http://selleckchem.com/products/CAL-101.html

$$$$
BI 6727.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (689)
827

>  <Formula> (689)
C34H50N8O3

>  <MolWeight> (689)
618.8126

>  <Cat> (689)
S2235

>  <Name> (689)
Volasertib (BI 6727)

>  <Synonyms> (689)
N/A

>  <Target> (689)
Apoptosis related,PLK

>  <Form> (689)
free base

>  <CAS> (689)
755038-65-4

>  <URL> (689)
http://selleckchem.com/products/BI6727-Volasertib.html

$$$$
PIK-294.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (690)
828

>  <Formula> (690)
C28H23N7O2

>  <MolWeight> (690)
489.52792

>  <Cat> (690)
S2227

>  <Name> (690)
PIK-294

>  <Synonyms> (690)
N/A

>  <Target> (690)
PI3K

>  <Form> (690)
free base

>  <CAS> (690)
900185-02-6

>  <URL> (690)
http://selleckchem.com/products/PIK-294.html

$$$$
TAME.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (691)
829

>  <Formula> (691)
C14H22N4O4S

>  <MolWeight> (691)
342.41388

>  <Cat> (691)
S2225

>  <Name> (691)
TAME

>  <Synonyms> (691)
N/A

>  <Target> (691)
APC,E3 Ligase

>  <Form> (691)
free base

>  <CAS> (691)
901-47-3

>  <URL> (691)
http://selleckchem.com/products/TAME.html

$$$$
Telatinib (BAY 57-9352).cdx
csChFnd80/02212513432D

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    2.8073    3.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
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 22  4  1  0  0  0  0
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 23 24  2  0  0  0  0
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 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (692)
830

>  <Formula> (692)
C20H16ClN5O3

>  <MolWeight> (692)
409.82574

>  <Cat> (692)
S2231

>  <Name> (692)
Telatinib

>  <Synonyms> (692)
BAY 57-9352

>  <Target> (692)
c-Kit,PDGFR,VEGFR

>  <Form> (692)
free base

>  <CAS> (692)
332012-40-5

>  <URL> (692)
http://selleckchem.com/products/Telatinib-BAY-57-9352.html

$$$$
Neohesperidin.cdx
csChFnd80/02212513432D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.6143    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143    5.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2516    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6723    5.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    1.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
  2 19  1  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 19  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  1  0  0  0
 25 30  1  1  0  0  0
 28 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  1  0  0  0
 26 39  1  6  0  0  0
 34 40  1  6  0  0  0
 36 41  1  6  0  0  0
 37 42  1  6  0  0  0
 30 43  1  0  0  0  0
M  END
>  <Mol_ID> (693)
831

>  <Formula> (693)
C28H34O15

>  <MolWeight> (693)
610.56056

>  <Cat> (693)
S2332

>  <Name> (693)
Neohesperidin

>  <Synonyms> (693)
NSC 31048

>  <Target> (693)
ROS

>  <Form> (693)
free base

>  <CAS> (693)
13241-33-3

>  <URL> (693)
http://selleckchem.com/products/Neohesperidin.html

$$$$
Clomipramine hydrochloride.cdx
csChFnd80/02212513432D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.6481    4.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481    3.0669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9095    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8309    3.8982    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  7  1  0  0  0  0
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  3  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  4  1  0  0  0  0
  7 13  1  0  0  0  0
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 15 16  2  0  0  0  0
 16  8  1  0  0  0  0
 10 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (694)
832

>  <Formula> (694)
C19H24Cl2N2

>  <MolWeight> (694)
351.31326

>  <Cat> (694)
S2541

>  <Name> (694)
Clomipramine HCl

>  <Synonyms> (694)
Anafranil

>  <Target> (694)
Serotonin Transporter

>  <Form> (694)
Hydrochloride

>  <CAS> (694)
17321-77-6

>  <URL> (694)
http://selleckchem.com/products/Clomipramine-hydrochloride-Anafranil.html

$$$$
Ceftiofur hydrochloride.cdx
csChFnd80/02212513432D

 37 39  0  0  0  0  0  0  0  0999 V2000
    8.6011    4.9146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6011    3.5146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8136    2.8146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0260    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0260    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8136    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2011    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2011    3.5146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8136    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2342    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6054    7.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0218    7.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4425    4.9146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1379    5.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9887    2.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0075    1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.5668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6455    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    6.1324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5067    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  2  0  0  0  0
  7 21  2  0  0  0  0
  2 22  1  1  0  0  0
  8 23  1  1  0  0  0
  8 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 29  2  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (695)
833

>  <Formula> (695)
C19H18ClN5O7S3

>  <MolWeight> (695)
560.02352

>  <Cat> (695)
S2543

>  <Name> (695)
Ceftiofur HCl

>  <Synonyms> (695)
U-67279A,Excenel hydrochloride

>  <Target> (695)
Antibiotics,Bacterial

>  <Form> (695)
Hydrochloride

>  <CAS> (695)
103980-44-5

>  <URL> (695)
http://selleckchem.com/products/Ceftiofur-hydrochloride.html

$$$$
Phenformin hydrochloride.cdx
csChFnd80/02212513432D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (696)
834

>  <Formula> (696)
C10H16ClN5

>  <MolWeight> (696)
241.72054

>  <Cat> (696)
S2542

>  <Name> (696)
Phenformin (NSC-756501) HCl

>  <Synonyms> (696)
Phenethylbiguanide HCl

>  <Target> (696)
AMPK

>  <Form> (696)
Hydrochloride

>  <CAS> (696)
834-28-6

>  <URL> (696)
http://selleckchem.com/products/Phenformin-hydrochloride.html

$$$$
erythromycin.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (697)
835

>  <Formula> (697)
C37H67NO13

>  <MolWeight> (697)
733.92678

>  <Cat> (697)
s1635

>  <Name> (697)
Erythromycin

>  <Synonyms> (697)
E-Mycin

>  <Target> (697)
Antibiotics,Antibiotics for Mammalian Cell Culture

>  <Form> (697)
Free Base

>  <CAS> (697)
114-07-8

>  <URL> (697)
http://selleckchem.com/products/Erythromycin(E-Mycin).html

$$$$
AZD5438.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (698)
836

>  <Formula> (698)
C18H21N5O2S

>  <MolWeight> (698)
371.45664

>  <Cat> (698)
S2621

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AZD5438

>  <Synonyms> (698)
N/A

>  <Target> (698)
CDK

>  <Form> (698)
free base

>  <CAS> (698)
602306-29-6

>  <URL> (698)
http://selleckchem.com/products/AZD5438.html

$$$$
CK-1827452.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (699)
837

>  <Formula> (699)
C20H24FN5O3

>  <MolWeight> (699)
401.4346632

>  <Cat> (699)
S2623

>  <Name> (699)
Omecamtiv mecarbil (CK-1827452)

>  <Synonyms> (699)
N/A

>  <Target> (699)
ATPase

>  <Form> (699)
free base

>  <CAS> (699)
873697-71-3

>  <URL> (699)
http://selleckchem.com/products/Omecamtiv-mecarbil-CK-1827452.html

$$$$
MG132.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (700)
838

>  <Formula> (700)
C26H41N3O5

>  <MolWeight> (700)
475.62084

>  <Cat> (700)
S2619

>  <Name> (700)
MG132

>  <Synonyms> (700)
(S,R,S)-(-)-MG-132, Z-Leu-D-Leu-Leu-al

>  <Target> (700)
Proteasome

>  <Form> (700)
free base

>  <CAS> (700)
1211877-36-9

>  <URL> (700)
http://selleckchem.com/products/MG132.html

$$$$
OSI-027.cdx
csChFnd80/02212513432D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (701)
839

>  <Formula> (701)
C21H22N6O3

>  <MolWeight> (701)
406.43778

>  <Cat> (701)
S2624

>  <Name> (701)
OSI-027

>  <Synonyms> (701)
ASP4786, CERC 006, AEVI-006

>  <Target> (701)
Autophagy,mTOR

>  <Form> (701)
free base

>  <CAS> (701)
936890-98-1

>  <URL> (701)
http://selleckchem.com/products/OSI027.html

$$$$
PP121.cdx
csChFnd80/02212513432D

 24 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (702)
840

>  <Formula> (702)
C17H17N7

>  <MolWeight> (702)
319.36378

>  <Cat> (702)
S2622

>  <Name> (702)
PP121

>  <Synonyms> (702)
N/A

>  <Target> (702)
Bcr-Abl,DNA-PK,mTOR,PDGFR,Src,VEGFR

>  <Form> (702)
free base

>  <CAS> (702)
1092788-83-4

>  <URL> (702)
http://selleckchem.com/products/PP121.html

$$$$
Trospium chloride.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (703)
841

>  <Formula> (703)
C25H30ClNO3

>  <MolWeight> (703)
427.9636

>  <Cat> (703)
S2549

>  <Name> (703)
Trospium chloride

>  <Synonyms> (703)
N/A

>  <Target> (703)
AChR

>  <Form> (703)
quaternary-N chloride salt

>  <CAS> (703)
10405-02-4

>  <URL> (703)
http://selleckchem.com/products/Trospium-chloride-Sanctura.html

$$$$
Clomifene citrate.cdx
csChFnd80/02212513432D

 42 43  0  0  0  0  0  0  0  0999 V2000
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    6.0580    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6037    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    8.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    7.6061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    8.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0041    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2166    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6330    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0495    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2577    0.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0495    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2166    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6330    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9954    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 10 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 31 38  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 33 42  1  0  0  0  0
M  END
>  <Mol_ID> (704)
843

>  <Formula> (704)
C32H36ClNO8

>  <MolWeight> (704)
598.08314

>  <Cat> (704)
S2561

>  <Name> (704)
Clomifene citrate

>  <Synonyms> (704)
NSC 35770, Clomiphene citrate

>  <Target> (704)
Estrogen/progestogen Receptor

>  <Form> (704)
Citrate

>  <CAS> (704)
50-41-9

>  <URL> (704)
http://selleckchem.com/products/Clomifene-citrate-Serophene.html

$$$$
Cloxacillin sodium.cdx
csChFnd80/02212513432D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.9743    5.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9743    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    3.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    5.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7058    3.5340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5287    4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7058    5.7993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    6.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    3.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    5.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    6.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    7.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.4773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    7.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   10.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   10.2749    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9878    2.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    5.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1369    2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2034    1.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5015    1.9171    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0469   10.3832    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.3743    6.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  1  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
  2 24  2  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  5 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  4 31  1  6  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (705)
844

>  <Formula> (705)
C19H19ClN3NaO6S

>  <MolWeight> (705)
475.87843

>  <Cat> (705)
S2564

>  <Name> (705)
Cloxacillin Sodium

>  <Synonyms> (705)
Cloxacap,BRL 1621 sodium salt

>  <Target> (705)
Anti-infection

>  <Form> (705)
Sodium Salt & hydrate

>  <CAS> (705)
7081-44-9

>  <URL> (705)
http://selleckchem.com/products/Cloxacillin-sodium-Cloxacap.html

$$$$
Cortisone acetate.cdx
csChFnd80/02212513432D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    5.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6294    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    6.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
M  END
>  <Mol_ID> (706)
846

>  <Formula> (706)
C23H30O6

>  <MolWeight> (706)
402.4807

>  <Cat> (706)
S2559

>  <Name> (706)
Cortisone acetate

>  <Synonyms> (706)
Cortone,NSC 49420

>  <Target> (706)
Glucocorticoid Receptor

>  <Form> (706)
free base

>  <CAS> (706)
50-04-4

>  <URL> (706)
http://selleckchem.com/products/Cortisone-acetate-Cortone.html

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/02212513432D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472    1.4972    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (707)
847

>  <Formula> (707)
C11H18ClNO3

>  <MolWeight> (707)
247.71852

>  <Cat> (707)
S2566

>  <Name> (707)
Isoprenaline (NCI-C55630) HCl

>  <Synonyms> (707)
NCI-c55630,Isoproterenol hydrochloride

>  <Target> (707)
Adrenergic Receptor

>  <Form> (707)
Hydrochloride

>  <CAS> (707)
51-30-9

>  <URL> (707)
http://selleckchem.com/products/Isoprenaline-hydrochloride.html

$$$$
Rosiglitazone.cdx
csChFnd80/02212513432D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.6697    2.8453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0678    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    4.0790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4815    4.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    6.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8276    1.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (708)
848

>  <Formula> (708)
C18H19N3O3S

>  <MolWeight> (708)
357.42676

>  <Cat> (708)
S2556

>  <Name> (708)
Rosiglitazone (BRL 49653)

>  <Synonyms> (708)
BRL 49653

>  <Target> (708)
Autophagy,Ferroptosis,PPAR,TRP Channel

>  <Form> (708)
Free Base

>  <CAS> (708)
122320-73-4

>  <URL> (708)
http://selleckchem.com/products/Rosiglitazone-Avandia.html

$$$$
BKM-120.cdx
csChFnd80/02212513432D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    5.5951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 18  1  0  0  0  0
M  END
>  <Mol_ID> (709)
849

>  <Formula> (709)
C18H21F3N6O2

>  <MolWeight> (709)
410.3935496

>  <Cat> (709)
S2247

>  <Name> (709)
Buparlisib (BKM120)

>  <Synonyms> (709)
NVP-BKM120

>  <Target> (709)
Apoptosis related,PI3K

>  <Form> (709)
free base

>  <CAS> (709)
944396-07-0

>  <URL> (709)
http://selleckchem.com/products/BKM-120.html

$$$$
CX-4945.cdx
csChFnd80/02212513432D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (710)
850

>  <Formula> (710)
C19H12ClN3O2

>  <MolWeight> (710)
349.77048

>  <Cat> (710)
S2248

>  <Name> (710)
Silmitasertib (CX-4945)

>  <Synonyms> (710)
N/A

>  <Target> (710)
Apoptosis related,Autophagy,Casein Kinase

>  <Form> (710)
free base

>  <CAS> (710)
1009820-21-6

>  <URL> (710)
http://selleckchem.com/products/cx-4945-silmitasertib.html

$$$$
GW3965 hydrochloride.cdx
csChFnd80/02212513432D

 42 44  0  0  0  0  0  0  0  0999 V2000
    3.6247    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    6.1449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    6.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    6.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7238    8.2400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1444    8.2376    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    7.5425    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4867    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2478    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7867    5.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6867    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7867    2.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2578    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6202    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9624    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6001    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011    0.2630    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 24 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 34 28  1  0  0  0  0
 29 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
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 38 39  2  0  0  0  0
 39 29  1  0  0  0  0
  8 40  2  0  0  0  0
  8 41  1  0  0  0  0
M  END
>  <Mol_ID> (711)
851

>  <Formula> (711)
C33H32Cl2F3NO3

>  <MolWeight> (711)
618.5132896

>  <Cat> (711)
S2630

>  <Name> (711)
GW3965 HCl

>  <Synonyms> (711)
N/A

>  <Target> (711)
Liver X Receptor

>  <Form> (711)
hydrochloride

>  <CAS> (711)
405911-17-3

>  <URL> (711)
http://selleckchem.com/products/gw3965.html

$$$$
LY2157299.cdx
csChFnd80/02212513432D

 28 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9936    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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N/A

>  <Target> (712)
TGF-beta/Smad

>  <Form> (712)
free base

>  <CAS> (712)
700874-72-2

>  <URL> (712)
http://selleckchem.com/products/ly2157299.html

$$$$
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>  <Mol_ID> (713)
854

>  <Formula> (713)
C17H15F2IN4O4

>  <MolWeight> (713)
504.2266764

>  <Cat> (713)
S2617

>  <Name> (713)
TAK-733

>  <Synonyms> (713)
N/A

>  <Target> (713)
MEK

>  <Form> (713)
free base

>  <CAS> (713)
1035555-63-5

>  <URL> (713)
http://selleckchem.com/products/tak-733.html

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CCT128930.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (714)
856

>  <Formula> (714)
C18H20ClN5

>  <MolWeight> (714)
341.8379

>  <Cat> (714)
S2635

>  <Name> (714)
CCT128930

>  <Synonyms> (714)
N/A

>  <Target> (714)
Akt,Apoptosis related,Autophagy

>  <Form> (714)
free base

>  <CAS> (714)
885499-61-6

>  <URL> (714)
http://selleckchem.com/products/cct128930.html

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R7935788.cdx
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>  <Mol_ID> (715)
857

>  <Formula> (715)
C23H26FN6O9P

>  <MolWeight> (715)
580.4595042

>  <Cat> (715)
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>  <Name> (715)
Fostamatinib (R788)

>  <Synonyms> (715)
N/A

>  <Target> (715)
Syk

>  <Form> (715)
free base

>  <CAS> (715)
901119-35-5

>  <URL> (715)
http://selleckchem.com/products/R7935788-Fostamatinib.html

$$$$
A66.cdx
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>  <Mol_ID> (716)
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>  <Name> (716)
A66

>  <Synonyms> (716)
N/A

>  <Target> (716)
PI3K

>  <Form> (716)
free base

>  <CAS> (716)
1166227-08-2

>  <URL> (716)
http://selleckchem.com/products/a66.html

$$$$
Edaravone.cdx
csChFnd80/02212513432D

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405168-58-3

>  <URL> (720)
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M  END
>  <Mol_ID> (721)
867

>  <Formula> (721)
C28H37N3O3S3

>  <MolWeight> (721)
559.80668

>  <Cat> (721)
S2155

>  <Name> (721)
LY2608204

>  <Synonyms> (721)
N/A

>  <Target> (721)
Carbohydrate Metabolism

>  <Form> (721)
free base

>  <CAS> (721)
1234703-40-2

>  <URL> (721)
http://selleckchem.com/products/ly2608204.html

$$$$
MK0752.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (722)
869

>  <Formula> (722)
C21H21ClF2O4S

>  <MolWeight> (722)
442.9038464

>  <Cat> (722)
S2660

>  <Name> (722)
MK-0752

>  <Synonyms> (722)
N/A

>  <Target> (722)
Beta Amyloid,Secretase

>  <Form> (722)
free base

>  <CAS> (722)
471905-41-6

>  <URL> (722)
http://selleckchem.com/products/mk-0752.html

$$$$
TAK-700.cdx
csChFnd80/02212513432D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (723)
872

>  <Formula> (723)
C18H17N3O2

>  <MolWeight> (723)
307.34648

>  <Cat> (723)
S1195

>  <Name> (723)
Orteronel

>  <Synonyms> (723)
TAK-700

>  <Target> (723)
Androgen Receptor,P450 (e.g. CYP17)

>  <Form> (723)
free base

>  <CAS> (723)
426219-18-3

>  <URL> (723)
http://selleckchem.com/products/TAK-700.html

$$$$
PF-00562271.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (724)
873

>  <Formula> (724)
C27H26F3N7O6S2

>  <MolWeight> (724)
665.6638496

>  <Cat> (724)
S2672

>  <Name> (724)
PF-00562271 Besylate

>  <Synonyms> (724)
PF-562271 Besylate

>  <Target> (724)
CDK,FAK,Pyk2

>  <Form> (724)
Benzenesulfonic

>  <CAS> (724)
939791-38-5

>  <URL> (724)
http://selleckchem.com/products/pf-00562271.html

$$$$
R547.cdx
csChFnd80/02212513432D

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free base

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741713-40-6

>  <URL> (725)
http://selleckchem.com/products/r547.html

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HSP (HSP90)

>  <Form> (726)
free base

>  <CAS> (726)
908112-43-6

>  <URL> (726)
http://selleckchem.com/products/snx-2112.html

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mTOR

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free base

>  <CAS> (727)
1062159-35-6

>  <URL> (727)
http://selleckchem.com/products/way-600.html

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>  <URL> (728)
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>  <Mol_ID> (729)
880

>  <Formula> (729)
C23H24FN9O

>  <MolWeight> (729)
461.4947632

>  <Cat> (729)
S1124

>  <Name> (729)
BMS-754807

>  <Synonyms> (729)
N/A

>  <Target> (729)
c-Met,IGF-1R,RON,Trk receptor

>  <Form> (729)
free base

>  <CAS> (729)
1001350-96-4

>  <URL> (729)
http://selleckchem.com/products/BMS-754807.html

$$$$
Suplatast tosylate.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (730)
882

>  <Formula> (730)
C23H33NO7S2

>  <MolWeight> (730)
499.64062

>  <Cat> (730)
S2015

>  <Name> (730)
Suplatast Tosylate

>  <Synonyms> (730)
IPD-1151T, Suplatast Tosilate

>  <Target> (730)
Interleukins

>  <Form> (730)
Tosylate

>  <CAS> (730)
94055-76-2

>  <URL> (730)
http://selleckchem.com/products/suplatast-tosilate.html

$$$$
TWS119.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (731)
883

>  <Formula> (731)
C18H14N4O2

>  <MolWeight> (731)
318.32936

>  <Cat> (731)
S1590

>  <Name> (731)
TWS119

>  <Synonyms> (731)
N/A

>  <Target> (731)
Autophagy,GSK-3

>  <Form> (731)
free base

>  <CAS> (731)
601514-19-6

>  <URL> (731)
http://selleckchem.com/products/TWS119.html

$$$$
untitled.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (732)
884

>  <Formula> (732)
C25H26ClN5O3

>  <MolWeight> (732)
479.95864

>  <Cat> (732)
S1012

>  <Name> (732)
BMS-536924

>  <Synonyms> (732)
CS-0117

>  <Target> (732)
IGF-1R

>  <Form> (732)
free base

>  <CAS> (732)
468740-43-4

>  <URL> (732)
http://selleckchem.com/products/BMS-536924.html

$$$$
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M  END
>  <Mol_ID> (733)
885

>  <Formula> (733)
C21H27N7O3

>  <MolWeight> (733)
425.48418

>  <Cat> (733)
S1113

>  <Name> (733)
GSK690693

>  <Synonyms> (733)
N/A

>  <Target> (733)
Akt,AMPK,Autophagy,DAPK,PKA,PKC,STING,ULK

>  <Form> (733)
free base

>  <CAS> (733)
937174-76-0

>  <URL> (733)
http://selleckchem.com/products/GSK690693.html

$$$$
Ginkgolide A.cdx
csChFnd80/02212513432D

 31 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    2.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5544    2.8918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5544    4.2918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2229    4.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    2.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.8631    4.2918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.2482    1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5544    5.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5216    1.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1205    5.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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  4 17  1  6  0  0  0
  5 18  1  6  0  0  0
  3 19  1  6  0  0  0
 10 20  1  6  0  0  0
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 25 30  1  1  0  0  0
  7 30  1  0  0  0  0
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M  END
>  <Mol_ID> (734)
887

>  <Formula> (734)
C20H24O9

>  <MolWeight> (734)
408.39916

>  <Cat> (734)
S2026

>  <Name> (734)
Ginkgolide A

>  <Synonyms> (734)
BN52020

>  <Target> (734)
GABA Receptor

>  <Form> (734)
free base

>  <CAS> (734)
15291-75-5

>  <URL> (734)
http://selleckchem.com/products/ginkgolide-a.html

$$$$
Curcumin.cdx
csChFnd80/02212513432D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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  2  9  1  0  0  0  0
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M  END
>  <Mol_ID> (735)
888

>  <Formula> (735)
C21H20O6

>  <MolWeight> (735)
368.3799

>  <Cat> (735)
S1848

>  <Name> (735)
Curcumin

>  <Synonyms> (735)
Diferuloylmethane, Natural Yellow 3, Turmeric yellow

>  <Target> (735)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HCV,HDAC,Histone Acetyltransferase,HIV,Influenza Virus,NF-¦ÊB,Nrf2

>  <Form> (735)
free base

>  <CAS> (735)
458-37-7

>  <URL> (735)
http://selleckchem.com/products/Curcumin.html

$$$$
Ciproxifan.cdx
csChFnd80/02212513432D

 28 29  0  0  0  0  0  0  0  0999 V2000
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  4  5  2  0  0  0  0
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  6  7  2  0  0  0  0
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  3  8  2  0  0  0  0
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M  END
>  <Mol_ID> (736)
889

>  <Formula> (736)
C20H22N2O6

>  <MolWeight> (736)
386.39848

>  <Cat> (736)
S2813

>  <Name> (736)
Ciproxifan Maleate

>  <Synonyms> (736)
FUB 359

>  <Target> (736)
Histamine Receptor

>  <Form> (736)
Maleate

>  <CAS> (736)
184025-19-2

>  <URL> (736)
http://selleckchem.com/products/ciproxifan.html

$$$$
LY2603618.cdx
csChFnd80/02212513432D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (737)
890

>  <Formula> (737)
C18H22BrN5O3

>  <MolWeight> (737)
436.30298

>  <Cat> (737)
S2626

>  <Name> (737)
Rabusertib (LY2603618)

>  <Synonyms> (737)
IC-83

>  <Target> (737)
Apoptosis related,Autophagy,Chk

>  <Form> (737)
free base

>  <CAS> (737)
911222-45-2

>  <URL> (737)
http://selleckchem.com/products/LY2603618-IC-83.html

$$$$
Prednisolone acetate.cdx
csChFnd80/02212513432D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2261    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5737    6.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5636    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9112    7.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 14 24  1  1  0  0  0
 12 25  1  1  0  0  0
 10 26  1  6  0  0  0
 11 27  1  6  0  0  0
 17 28  1  6  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (738)
891

>  <Formula> (738)
C23H30O6

>  <MolWeight> (738)
402.4807

>  <Cat> (738)
S2570

>  <Name> (738)
Prednisolone Acetate

>  <Synonyms> (738)
Omnipred,Prednisolone-21-acetate

>  <Target> (738)
Glucocorticoid Receptor

>  <Form> (738)
free base

>  <CAS> (738)
52-21-1

>  <URL> (738)
http://selleckchem.com/products/Prednisolone-acetate-Omnipred.html

$$$$
Dimethyl Fumarate.cdx
csChFnd80/02212513432D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (739)
892

>  <Formula> (739)
C6H8O4

>  <MolWeight> (739)
144.12532

>  <Cat> (739)
S2586

>  <Name> (739)
Dimethyl Fumarate

>  <Synonyms> (739)
DMF,Tecfidera,BG-12

>  <Target> (739)
Nrf2

>  <Form> (739)
free base

>  <CAS> (739)
624-49-7

>  <URL> (739)
http://selleckchem.com/products/dimethyl-Fumarate.html

$$$$
Clinofbrate.cdx
csChFnd80/02212513432D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.9425    6.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    6.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549    7.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5798    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7922    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7922    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5798    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0004    1.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2086    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.4211    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5086    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9087    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2111    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3038    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4211    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    1.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8803    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803    4.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  7  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
>  <Mol_ID> (740)
893

>  <Formula> (740)
C28H36O6

>  <MolWeight> (740)
468.58184

>  <Cat> (740)
S2664

>  <Name> (740)
Clinofibrate

>  <Synonyms> (740)
N/A

>  <Target> (740)
HMG-CoA Reductase

>  <Form> (740)
free base

>  <CAS> (740)
30299-08-2

>  <URL> (740)
http://selleckchem.com/products/clinofibrate.html

$$$$
ICG001.cdx
csChFnd80/02212513432D

 42 47  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6826    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8909   11.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 13  1  0  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 19 23  2  0  0  0  0
 18 24  1  0  0  0  0
 20 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 38  1  0  0  0  0
M  END
>  <Mol_ID> (741)
895

>  <Formula> (741)
C33H32N4O4

>  <MolWeight> (741)
548.63158

>  <Cat> (741)
S2662

>  <Name> (741)
Foscenvivint (ICG-001)

>  <Synonyms> (741)
N/A

>  <Target> (741)
Apoptosis related,Epigenetic Reader Domain,Wnt/beta-catenin

>  <Form> (741)
free base

>  <CAS> (741)
780757-88-2 (relative stereochemistry); 847591-62-2 (absolute stereochemistry)

>  <URL> (741)
http://selleckchem.com/products/icg-001.html

$$$$
PF3845.cdx
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>  <Mol_ID> (742)
896

>  <Formula> (742)
C24H23F3N4O2

>  <MolWeight> (742)
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>  <Cat> (742)
S2666

>  <Name> (742)
PF-3845

>  <Synonyms> (742)
N/A

>  <Target> (742)
FAAH

>  <Form> (742)
free base

>  <CAS> (742)
1196109-52-0

>  <URL> (742)
http://selleckchem.com/products/pf-3845.html

$$$$
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>  <Mol_ID> (743)
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>  <Formula> (743)
C25H30F3N5O4

>  <MolWeight> (743)
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>  <Cat> (743)
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>  <Name> (743)
PF-04929113 (SNX-5422)

>  <Synonyms> (743)
N/A

>  <Target> (743)
HSP (HSP90)

>  <Form> (743)
free base

>  <CAS> (743)
908115-27-5

>  <URL> (743)
http://selleckchem.com/products/pf-04929113.html

$$$$
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>  <Mol_ID> (744)
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Ciprofibrate

>  <Synonyms> (744)
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>  <Target> (744)
PPAR

>  <Form> (744)
free base

>  <CAS> (744)
52214-84-3

>  <URL> (744)
http://selleckchem.com/products/ciprofibrate.html

$$$$
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M  END
>  <Mol_ID> (745)
900

>  <Formula> (745)
C32H34Cl2N4O4S

>  <MolWeight> (745)
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>  <Cat> (745)
S1070

>  <Name> (745)
PHA-665752

>  <Synonyms> (745)
N/A

>  <Target> (745)
c-Met

>  <Form> (745)
free base

>  <CAS> (745)
477575-56-7

>  <URL> (745)
http://selleckchem.com/products/PHA-665752.html

$$$$
Geldanamycin.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (746)
902

>  <Formula> (746)
C29H40N2O9

>  <MolWeight> (746)
560.6359

>  <Cat> (746)
S2713

>  <Name> (746)
Geldanamycin (NSC 122750)

>  <Synonyms> (746)
NSC 122750

>  <Target> (746)
Antineoplastic and Immunosuppressive Antibiotics,Antiviral,Autophagy,HSP (HSP90)

>  <Form> (746)
free base

>  <CAS> (746)
30562-34-6

>  <URL> (746)
http://selleckchem.com/products/geldanamycin.html

$$$$
KX2-391.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (747)
905

>  <Formula> (747)
C26H29N3O3

>  <MolWeight> (747)
431.52676

>  <Cat> (747)
S2700

>  <Name> (747)
Tirbanibulin

>  <Synonyms> (747)
KX2-391,KX 01

>  <Target> (747)
Src

>  <Form> (747)
free base

>  <CAS> (747)
897016-82-9

>  <URL> (747)
http://selleckchem.com/products/kx2-391.html

$$$$
GSK1838705A.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (748)
907

>  <Formula> (748)
C27H29FN8O3

>  <MolWeight> (748)
532.5693632

>  <Cat> (748)
S2703

>  <Name> (748)
GSK1838705A

>  <Synonyms> (748)
N/A

>  <Target> (748)
ALK,IGF-1R

>  <Form> (748)
free base

>  <CAS> (748)
1116235-97-2

>  <URL> (748)
http://selleckchem.com/products/gsk1838705a.html

$$$$
YO 01027.cdx
csChFnd80/02212513432D

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DBZ

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Notch,Secretase

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free base

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209984-56-5

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http://selleckchem.com/products/yo-01027.html

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Raf

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free base

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208260-29-1

>  <URL> (750)
http://selleckchem.com/products/zm-336372.html

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free base

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942918-07-2

>  <URL> (751)
http://selleckchem.com/products/gsk1070916.html

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Hydrochloride

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244218-51-7

>  <URL> (752)
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>  <Mol_ID> (753)
912

>  <Formula> (753)
C27H36N6O3S

>  <MolWeight> (753)
524.67814

>  <Cat> (753)
S2736

>  <Name> (753)
Fedratinib (TG101348)

>  <Synonyms> (753)
SAR302503

>  <Target> (753)
Apoptosis related,c-RET,FLT3,JAK

>  <Form> (753)
free base

>  <CAS> (753)
936091-26-8

>  <URL> (753)
http://selleckchem.com/products/Fedratinib-SAR302503-TG101348.html

$$$$
AZ3146.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (754)
913

>  <Formula> (754)
C24H32N6O3

>  <MolWeight> (754)
452.54928

>  <Cat> (754)
S2731

>  <Name> (754)
AZ 3146

>  <Synonyms> (754)
N/A

>  <Target> (754)
MPS1

>  <Form> (754)
free base

>  <CAS> (754)
1124329-14-1

>  <URL> (754)
http://selleckchem.com/products/az-3146.html

$$$$
CH2132799.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (755)
914

>  <Formula> (755)
C15H19N7O3S

>  <MolWeight> (755)
377.42146

>  <Cat> (755)
S2699

>  <Name> (755)
CH5132799

>  <Synonyms> (755)
MEN1611, PA799

>  <Target> (755)
PI3K

>  <Form> (755)
free base

>  <CAS> (755)
1007207-67-1

>  <URL> (755)
http://selleckchem.com/products/ch5132799.html

$$$$
GDC 0980.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (756)
915

>  <Formula> (756)
C23H30N8O3S

>  <MolWeight> (756)
498.6011

>  <Cat> (756)
S2696

>  <Name> (756)
Apitolisib (GDC-0980)

>  <Synonyms> (756)
RG7422, GNE 390

>  <Target> (756)
Apoptosis related,Autophagy,mTOR,PI3K

>  <Form> (756)
free base

>  <CAS> (756)
1032754-93-0

>  <URL> (756)
http://selleckchem.com/products/GDC-0980-RG7422.html

$$$$
Nepicastat hydrochloride.cdx
csChFnd80/02212513432D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4194    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452    5.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819    7.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4125    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757    7.9380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8352    3.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621    3.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 17 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (757)
916

>  <Formula> (757)
C14H16ClF2N3S

>  <MolWeight> (757)
331.8117464

>  <Cat> (757)
S2695

>  <Name> (757)
Nepicastat (SYN-117) HCl

>  <Synonyms> (757)
N/A

>  <Target> (757)
Hydroxylase

>  <Form> (757)
Hydrochloride

>  <CAS> (757)
170151-24-3

>  <URL> (757)
http://selleckchem.com/products/nepicastat-hydrochloride.html

$$$$
Brompheniramine maleate.cdx
csChFnd80/02212513432D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.5289    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7414    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9496    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9496    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7414    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5332    2.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7414    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7414    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  4  1  0  0  0  0
  1 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  1  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (758)
917

>  <Formula> (758)
C20H23BrN2O4

>  <MolWeight> (758)
435.31162

>  <Cat> (758)
S2585

>  <Name> (758)
Brompheniramine hydrogen maleate

>  <Synonyms> (758)
Brompheniramine maleate

>  <Target> (758)
Histamine Receptor

>  <Form> (758)
Maleate

>  <CAS> (758)
980-71-2

>  <URL> (758)
http://selleckchem.com/products/brompheniramine.html

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/02212513432D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.0404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2982    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5064    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (759)
918

>  <Formula> (759)
C24H26N2O4

>  <MolWeight> (759)
406.47424

>  <Cat> (759)
S1831

>  <Name> (759)
Carvedilol

>  <Synonyms> (759)
BM-14190, SKF 105517

>  <Target> (759)
Adrenergic Receptor

>  <Form> (759)
free base

>  <CAS> (759)
72956-09-3

>  <URL> (759)
http://selleckchem.com/products/carvedilol.html

$$$$
Phenylephrine hydrochloride.cdx
csChFnd80/02212513432D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1347    3.0188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  1  0  0  0
  8 13  1  6  0  0  0
M  END
>  <Mol_ID> (760)
919

>  <Formula> (760)
C9H14ClNO2

>  <MolWeight> (760)
203.66596

>  <Cat> (760)
S2569

>  <Name> (760)
Phenylephrine (NCI-C55641) HCl

>  <Synonyms> (760)
NCI-c55641,Phenylephrine hydrochloride,(R)-(-)-Phenylephrine hydrochloride, L-Phenylephrine hydrochloride

>  <Target> (760)
Adrenergic Receptor

>  <Form> (760)
Hydrochloride

>  <CAS> (760)
61-76-7

>  <URL> (760)
http://selleckchem.com/products/Phenylephrine-hydrochloride.html

$$$$
Medroxyprogesterone acetate.cdx
csChFnd80/02212513432D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6995    4.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    3.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0946    4.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 12 24  1  1  0  0  0
 10 25  1  6  0  0  0
  7 26  1  6  0  0  0
 11 27  1  6  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (761)
920

>  <Formula> (761)
C24H34O4

>  <MolWeight> (761)
386.52436

>  <Cat> (761)
S2567

>  <Name> (761)
Medroxyprogesterone acetate (NSC-26386)

>  <Synonyms> (761)
MPA, NSC-26386, Medroxyprogesterone 17-acetate, Farlutin

>  <Target> (761)
Estrogen/progestogen Receptor

>  <Form> (761)
Free Base

>  <CAS> (761)
71-58-9

>  <URL> (761)
http://selleckchem.com/products/Medroxyprogesterone-acetate.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (762)
923

>  <Formula> (762)
C21H21Cl2NO5

>  <MolWeight> (762)
438.30114

>  <Cat> (762)
S2679

>  <Name> (762)
Flavopiridol (L86-8275) HCl

>  <Synonyms> (762)
NSC 649890, Alvocidib, HMR-1275, DSP-2033

>  <Target> (762)
Autophagy,CDK,HIV

>  <Form> (762)
Hydrochloride

>  <CAS> (762)
131740-09-5

>  <URL> (762)
http://selleckchem.com/products/flavopiridol-hydrochloride.html

$$$$
PH797804.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (763)
924

>  <Formula> (763)
C22H19BrF2N2O3

>  <MolWeight> (763)
477.2986664

>  <Cat> (763)
S2726

>  <Name> (763)
PH-797804

>  <Synonyms> (763)
N/A

>  <Target> (763)
p38 MAPK

>  <Form> (763)
free base

>  <CAS> (763)
586379-66-0

>  <URL> (763)
http://selleckchem.com/products/ph-797804.html

$$$$
PF299804.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (764)
925

>  <Formula> (764)
C24H25ClFN5O2

>  <MolWeight> (764)
469.9390032

>  <Cat> (764)
S2727

>  <Name> (764)
Dacomitinib (PF-00299804)

>  <Synonyms> (764)
PF299804,PF299

>  <Target> (764)
Apoptosis related,EGFR,HER2

>  <Form> (764)
free base

>  <CAS> (764)
1110813-31-4

>  <URL> (764)
http://selleckchem.com/products/pf299804.html

$$$$
INK 128.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (765)
927

>  <Formula> (765)
C15H15N7O

>  <MolWeight> (765)
309.3259

>  <Cat> (765)
S2811

>  <Name> (765)
Sapanisertib (MLN0128)

>  <Synonyms> (765)
INK 128,TAK-228

>  <Target> (765)
mTOR

>  <Form> (765)
free base

>  <CAS> (765)
1224844-38-5

>  <URL> (765)
http://selleckchem.com/products/ink128.html

$$$$
SCH727965.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (766)
929

>  <Formula> (766)
C21H28N6O2

>  <MolWeight> (766)
396.48602

>  <Cat> (766)
S2768

>  <Name> (766)
Dinaciclib (SCH727965)

>  <Synonyms> (766)
PS-095760

>  <Target> (766)
Caspase,CDK

>  <Form> (766)
free base

>  <CAS> (766)
779353-01-4

>  <URL> (766)
http://selleckchem.com/products/dinaciclib-sch727965.html

$$$$
MK-5108.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (767)
930

>  <Formula> (767)
C22H21ClFN3O3S

>  <MolWeight> (767)
461.9368432

>  <Cat> (767)
S2770

>  <Name> (767)
MK-5108 (VX-689)

>  <Synonyms> (767)
N/A

>  <Target> (767)
Aurora Kinase,Autophagy

>  <Form> (767)
free base

>  <CAS> (767)
1010085-13-8

>  <URL> (767)
http://selleckchem.com/products/mk-5108-vx-689.html

$$$$
CP868569.cdx
csChFnd80/02212513432D

 33 38  0  0  0  0  0  0  0  0999 V2000
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    6.2043    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (768)
931

>  <Formula> (768)
C26H29N5O2

>  <MolWeight> (768)
443.54076

>  <Cat> (768)
S2730

>  <Name> (768)
Crenolanib (CP-868596)

>  <Synonyms> (768)
ARO 002

>  <Target> (768)
FLT3,Mitophagy,PDGFR

>  <Form> (768)
free base

>  <CAS> (768)
670220-88-9

>  <URL> (768)
http://selleckchem.com/products/crenolanib-cp-868596.html

$$$$
BENICAR (olmesartan medoxomil).cdx
csChFnd80/02212513432D

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   12.8181    8.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2329   10.8527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4517    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (769)
934

>  <Formula> (769)
C29H30N6O6

>  <MolWeight> (769)
558.5851

>  <Cat> (769)
S1604

>  <Name> (769)
Olmesartan Medoxomil

>  <Synonyms> (769)
CS-866,RNH-6270

>  <Target> (769)
Angiotensin Receptor

>  <Form> (769)
free base

>  <CAS> (769)
144689-63-4

>  <URL> (769)
http://selleckchem.com/products/olmesartan-medoxomil-Benicar.html

$$$$
PAC1.cdx
csChFnd80/02212513432D

 29 31  0  0  0  0  0  0  0  0999 V2000
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   10.8951    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  2  0  0  0  0
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  3  9  1  0  0  0  0
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 13  3  1  0  0  0  0
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 14 15  1  0  0  0  0
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 15 17  2  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (770)
935

>  <Formula> (770)
C23H28N4O2

>  <MolWeight> (770)
392.49402

>  <Cat> (770)
S2738

>  <Name> (770)
PAC-1

>  <Synonyms> (770)
N/A

>  <Target> (770)
Caspase

>  <Form> (770)
free base

>  <CAS> (770)
315183-21-2

>  <URL> (770)
http://selleckchem.com/products/pac-1.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 12  1  0  0  0  0
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 20 16  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 14  1  0  0  0  0
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M  END
>  <Mol_ID> (771)
937

>  <Formula> (771)
C20H22ClN3O2

>  <MolWeight> (771)
371.86058

>  <Cat> (771)
S2627

>  <Name> (771)
Tubastatin A HCl

>  <Synonyms> (771)
TSA HCl

>  <Target> (771)
HDAC

>  <Form> (771)
Hydrochloride

>  <CAS> (771)
1310693-92-5

>  <URL> (771)
http://selleckchem.com/products/tubastatin-a-hcl.html

$$$$
AG-1478.cdx
csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
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M  END
>  <Mol_ID> (772)
938

>  <Formula> (772)
C16H14ClN3O2

>  <MolWeight> (772)
315.75426

>  <Cat> (772)
S2728

>  <Name> (772)
AG-1478 (Tyrphostin AG-1478)

>  <Synonyms> (772)
NSC 693255

>  <Target> (772)
EGFR,HCV,PI4K

>  <Form> (772)
free base

>  <CAS> (772)
153436-53-4,175178-82-2

>  <URL> (772)
http://selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

$$$$
PF-04691502.cdx
csChFnd80/02212513432D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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 22  7  1  6  0  0  0
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 27 22  1  0  0  0  0
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 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (773)
939

>  <Formula> (773)
C22H27N5O4

>  <MolWeight> (773)
425.48088

>  <Cat> (773)
S2743

>  <Name> (773)
PF-04691502

>  <Synonyms> (773)
PF4691502

>  <Target> (773)
Akt,Apoptosis related,mTOR,PI3K

>  <Form> (773)
free base

>  <CAS> (773)
1013101-36-4

>  <URL> (773)
http://selleckchem.com/products/pf-04691502.html

$$$$
Benidipine hydrochloride.cdx
csChFnd80/02212513432D

 38 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (774)
941

>  <Formula> (774)
C28H32ClN3O6

>  <MolWeight> (774)
542.02318

>  <Cat> (774)
S2017

>  <Name> (774)
Benidipine HCl

>  <Synonyms> (774)
KW-3049,(¡À)- Benidipine

>  <Target> (774)
Calcium Channel

>  <Form> (774)
Hydrochloride

>  <CAS> (774)
91599-74-5

>  <URL> (774)
http://selleckchem.com/products/benidipine-hydrochloride.html

$$$$
Fluticasone propionate.cdx
csChFnd80/02212513432D

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   11.2143    8.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    8.1278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
  7 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 16 27  1  6  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 23 33  1  0  0  0  0
 23 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (775)
944

>  <Formula> (775)
C25H31F3O5S

>  <MolWeight> (775)
500.5708496

>  <Cat> (775)
S1992

>  <Name> (775)
Fluticasone propionate

>  <Synonyms> (775)
CCI-187881

>  <Target> (775)
Glucocorticoid Receptor

>  <Form> (775)
free base

>  <CAS> (775)
80474-14-2

>  <URL> (775)
http://selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

$$$$
Formoterol fumarate.cdx
csChFnd80/02212513432D

 58 59  0  0  0  0  0  0  0  0999 V2000
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   27.0911    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2994    5.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5076    6.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2994    4.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6747    7.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288   10.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7277   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6310   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9320   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6417   10.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0288    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7277    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 43 44  1  0  0  0  0
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 45 46  1  0  0  0  0
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 54 58  2  0  0  0  0
M  END
>  <Mol_ID> (776)
945

>  <Formula> (776)
C42H52N4O12

>  <MolWeight> (776)
804.88188

>  <Cat> (776)
S2020

>  <Name> (776)
Formoterol Hemifumarate

>  <Synonyms> (776)
Eformoterol, CGP 25827A, NSC 299587, YM 08316,Formoterol fumarate

>  <Target> (776)
Adrenergic Receptor

>  <Form> (776)
Hemifumarate

>  <CAS> (776)
43229-80-7

>  <URL> (776)
http://selleckchem.com/products/formoterol-hemifumarate.html

$$$$
Ketotifen fumarate.cdx
csChFnd80/02212513432D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2570    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9012    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3084    3.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5166    2.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7249    3.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8877    3.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960    1.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9331    2.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7249    4.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
  2 11  2  0  0  0  0
  6 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  5  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (777)
946

>  <Formula> (777)
C23H23NO5S

>  <MolWeight> (777)
425.49742

>  <Cat> (777)
S2024

>  <Name> (777)
Ketotifen Fumarate

>  <Synonyms> (777)
HC 20511 fumarate

>  <Target> (777)
Histamine Receptor

>  <Form> (777)
Fumarate

>  <CAS> (777)
34580-14-8

>  <URL> (777)
http://selleckchem.com/products/ketotifen-fumarate-zaditor.html

$$$$
Urapidil hydrochloride.cdx
csChFnd80/02212513432D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.6983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.2983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    3.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  2  0  0  0  0
  1 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (778)
953

>  <Formula> (778)
C20H30ClN5O3

>  <MolWeight> (778)
423.9369

>  <Cat> (778)
S2025

>  <Name> (778)
Urapidil HCl

>  <Synonyms> (778)
N/A

>  <Target> (778)
5-HT Receptor

>  <Form> (778)
Hydrochloride

>  <CAS> (778)
64887-14-5

>  <URL> (778)
http://selleckchem.com/products/urapidil-hydrochloride.html

$$$$
Bifonazole.cdx
csChFnd80/02212513432D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    8.4447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    8.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (779)
957

>  <Formula> (779)
C22H18N2

>  <MolWeight> (779)
310.39172

>  <Cat> (779)
S1854

>  <Name> (779)
Bifonazole

>  <Synonyms> (779)
Bay h 4502,(¡À)-bifonazole

>  <Target> (779)
Fungal

>  <Form> (779)
free base

>  <CAS> (779)
60628-96-8

>  <URL> (779)
http://selleckchem.com/products/bifonazole.html

$$$$
Butoconazole nitrate.cdx
csChFnd80/02212513432D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0707    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    7.7707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    3.2873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    5.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.8659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0716    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0716    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  6 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 15  1  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (780)
958

>  <Formula> (780)
C19H18Cl3N3O3S

>  <MolWeight> (780)
474.78852

>  <Cat> (780)
S1833

>  <Name> (780)
Butoconazole nitrate

>  <Synonyms> (780)
RS-35887

>  <Target> (780)
Fungal,IFN,Interleukins,TNF-alpha

>  <Form> (780)
Nitrate

>  <CAS> (780)
64872-77-1

>  <URL> (780)
http://selleckchem.com/products/butoconazole-nitrate.html

$$$$
Ganciclovir.cdx
csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.8822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0585    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1963    3.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9921    1.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
  6 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (781)
959

>  <Formula> (781)
C9H13N5O4

>  <MolWeight> (781)
255.23062

>  <Cat> (781)
S1878

>  <Name> (781)
Ganciclovir (BW 759)

>  <Synonyms> (781)
RS-21592, BW-759, 2'-Nor-2'-deoxyguanosine

>  <Target> (781)
CMV

>  <Form> (781)
free base

>  <CAS> (781)
82410-32-0

>  <URL> (781)
http://selleckchem.com/products/ganciclovir.html

$$$$
Phentolamine mesilate.cdx
csChFnd80/02212513432D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4910    6.2850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    4.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0498    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498    4.5792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8498    4.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4498    3.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  3 11  2  0  0  0  0
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M  END
>  <Mol_ID> (782)
960

>  <Formula> (782)
C18H23N3O4S

>  <MolWeight> (782)
377.45792

>  <Cat> (782)
S2038

>  <Name> (782)
Phentolamine Mesylate

>  <Synonyms> (782)
Phentolamine methanesulfonate

>  <Target> (782)
Adrenergic Receptor

>  <Form> (782)
Mesylate

>  <CAS> (782)
65-28-1

>  <URL> (782)
http://selleckchem.com/products/phentolamine-mesilate.html

$$$$
Uridine.cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  2  0  0  0  0
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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (783)
962

>  <Formula> (783)
C9H12N2O6

>  <MolWeight> (783)
244.20138

>  <Cat> (783)
S2029

>  <Name> (783)
Uridine

>  <Synonyms> (783)
NSC 20256,¦Â-Uridine, Uridin

>  <Target> (783)
DNA/RNA Synthesis

>  <Form> (783)
free base

>  <CAS> (783)
58-96-8

>  <URL> (783)
http://selleckchem.com/products/uridine.html

$$$$
Acemetacin.cdx
csChFnd80/02212513432D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.6139    8.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4812    6.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 17 23  2  0  0  0  0
 13 24  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 13  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (784)
965

>  <Formula> (784)
C21H18ClNO6

>  <MolWeight> (784)
415.82372

>  <Cat> (784)
S2602

>  <Name> (784)
Acemetacin

>  <Synonyms> (784)
K-708,TVX 1322

>  <Target> (784)
COX

>  <Form> (784)
free base

>  <CAS> (784)
53164-05-9

>  <URL> (784)
http://selleckchem.com/products/acemetacin-emflex.html

$$$$
NATACYN (natamycin).cdx
csChFnd80/02212513432D

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9868    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0  0  0  0
 31 36  1  6  0  0  0
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 39 40  1  0  0  0  0
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 39 44  1  1  0  0  0
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 41 48  1  0  0  0  0
 48 13  1  0  0  0  0
 41 49  1  6  0  0  0
 30 50  1  6  0  0  0
 50 31  1  0  0  0  0
M  END
>  <Mol_ID> (785)
966

>  <Formula> (785)
C33H47NO13

>  <MolWeight> (785)
665.72518

>  <Cat> (785)
S1517

>  <Name> (785)
Natamycin

>  <Synonyms> (785)
Pimaricin

>  <Target> (785)
Fungal

>  <Form> (785)
free base

>  <CAS> (785)
7681-93-8

>  <URL> (785)
http://selleckchem.com/products/Natamycin(Pimaricin).html

$$$$
Nystatin (Fungicidin).cdx
csChFnd80/02212513432D

 67 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1823   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6072   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7575    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1823    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6072    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8154    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   23.0279    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8154    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3948    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 44 24  1  0  0  0  0
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 45 33  1  0  0  0  0
  1 46  1  6  0  0  0
 29 47  1  6  0  0  0
 26 48  1  6  0  0  0
 28 49  1  1  0  0  0
 20 50  1  1  0  0  0
 22 51  1  1  0  0  0
 25 52  1  1  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 43 55  1  1  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 56  1  0  0  0  0
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M  END
>  <Mol_ID> (786)
967

>  <Formula> (786)
C47H75NO17

>  <MolWeight> (786)
926.0949

>  <Cat> (786)
S1934

>  <Name> (786)
Nystatin (Fungicidin)

>  <Synonyms> (786)
Fungicidin

>  <Target> (786)
Antibiotics for Mammalian Cell Culture,Fungal

>  <Form> (786)
free base

>  <CAS> (786)
62997-67-5

>  <URL> (786)
http://selleckchem.com/products/Nystatin(Mycostatin).html

$$$$
Buflomedil hydrochloride.cdx
csChFnd80/02212513432D

 23 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (787)
968

>  <Formula> (787)
C17H26ClNO4

>  <MolWeight> (787)
343.84564

>  <Cat> (787)
S2607

>  <Name> (787)
Buflomedil HCl

>  <Synonyms> (787)
NSC 759291

>  <Target> (787)
Adrenergic Receptor

>  <Form> (787)
Hydrochloride

>  <CAS> (787)
35543-24-9

>  <URL> (787)
http://selleckchem.com/products/auflomedil-hcl.html

$$$$
Clobetasol propionate.cdx
csChFnd80/02212513432D

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    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6372    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2392    5.3326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
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 11 32  1  6  0  0  0
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 34 35  1  0  0  0  0
 23 36  2  0  0  0  0
M  END
>  <Mol_ID> (788)
969

>  <Formula> (788)
C25H32ClFO5

>  <MolWeight> (788)
466.9699832

>  <Cat> (788)
S2584

>  <Name> (788)
Clobetasol propionate

>  <Synonyms> (788)
CGP9555, CCl 4725

>  <Target> (788)
Glucocorticoid Receptor

>  <Form> (788)
free base

>  <CAS> (788)
25122-46-7

>  <URL> (788)
http://selleckchem.com/products/clobetasol-propionate.html

$$$$
Lonidamine.cdx
csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    6.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (789)
970

>  <Formula> (789)
C15H10Cl2N2O2

>  <MolWeight> (789)
321.1581

>  <Cat> (789)
S2610

>  <Name> (789)
Lonidamine (AF-1890)

>  <Synonyms> (789)
Diclondazolic Acid, DICA

>  <Target> (789)
Carbohydrate Metabolism,Others

>  <Form> (789)
free base

>  <CAS> (789)
50264-69-2

>  <URL> (789)
http://selleckchem.com/products/lonidamine.html

$$$$
Phenacetin.cdx
csChFnd80/02212513432D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (790)
973

>  <Formula> (790)
C10H13NO2

>  <MolWeight> (790)
179.21572

>  <Cat> (790)
S2577

>  <Name> (790)
Phenacetin

>  <Synonyms> (790)
Acetophenetidin

>  <Target> (790)
COX

>  <Form> (790)
free base

>  <CAS> (790)
62-44-2

>  <URL> (790)
http://selleckchem.com/products/phenacetin.html

$$$$
Pioglitazone.cdx
csChFnd80/02212513432D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    0.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.3259    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    0.6425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    2.8953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188    2.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6251    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (791)
974

>  <Formula> (791)
C19H20N2O3S

>  <MolWeight> (791)
356.4387

>  <Cat> (791)
S2590

>  <Name> (791)
Pioglitazone (AD-4833)

>  <Synonyms> (791)
U 72107

>  <Target> (791)
PPAR

>  <Form> (791)
Free Base

>  <CAS> (791)
111025-46-8

>  <URL> (791)
https://www.selleckchem.com/products/pioglitazone.html

$$$$
Tolfenamic acid.cdx
csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  3  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  3  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (792)
977

>  <Formula> (792)
C14H12ClNO2

>  <MolWeight> (792)
261.70358

>  <Cat> (792)
S1959

>  <Name> (792)
Tolfenamic Acid

>  <Synonyms> (792)
Clotam

>  <Target> (792)
COX

>  <Form> (792)
free base

>  <CAS> (792)
13710-19-5

>  <URL> (792)
http://selleckchem.com/products/tolfenamic-acid.html

$$$$
Tolvaptan.cdx
csChFnd80/02212513432D

 32 35  0  0  0  0  0  0  0  0999 V2000
    5.6055    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    3.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055    1.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    3.6421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    3.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    5.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    5.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    5.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    1.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4510    5.7421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    5.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    3.6469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8717    5.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0841    5.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2965    5.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2965    7.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0841    7.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8717    7.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    7.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    5.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    5.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912    5.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    4.5693    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9027    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    2.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    2.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 19 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  4  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  END
>  <Mol_ID> (793)
978

>  <Formula> (793)
C26H25ClN2O3

>  <MolWeight> (793)
448.9413

>  <Cat> (793)
S2593

>  <Name> (793)
Tolvaptan

>  <Synonyms> (793)
OPC-41061

>  <Target> (793)
Vasopressin Receptor

>  <Form> (793)
free base

>  <CAS> (793)
150683-30-0

>  <URL> (793)
http://selleckchem.com/products/tolvaptan-opc-41061.html

$$$$
Zidovudine.cdx
csChFnd80/02212513432D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.8410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2880    5.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    3.6866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    3.6866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    5.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    1.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    2.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    1.2790    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8018    0.0000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
 10  3  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 17 18  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (794)
979

>  <Formula> (794)
C10H13N5O4

>  <MolWeight> (794)
267.24132

>  <Cat> (794)
S2579

>  <Name> (794)
Zidovudine

>  <Synonyms> (794)
Azidothymidine, NSC 602670,Retrovir

>  <Target> (794)
CRISPR/Cas9,Reverse Transcriptase

>  <Form> (794)
free base

>  <CAS> (794)
30516-87-1

>  <URL> (794)
http://selleckchem.com/products/zidovudine-retrovir.html

$$$$
10-DAB.cdx
csChFnd80/02212513432D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.2413    9.3431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2413    7.9431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4538    7.2431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6662    7.9431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6662    9.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (795)
980

>  <Formula> (795)
C29H36O10

>  <MolWeight> (795)
544.59014

>  <Cat> (795)
S2409

>  <Name> (795)
10-Deacetylbaccatin-III

>  <Synonyms> (795)
10-DB III

>  <Target> (795)
Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (795)
free base

>  <CAS> (795)
32981-86-5

>  <URL> (795)
http://selleckchem.com/products/10-dab-10-deacetylbaccatin.html

$$$$
Cephalomannine.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (796)
981

>  <Formula> (796)
C45H53NO14

>  <MolWeight> (796)
831.90062

>  <Cat> (796)
S2408

>  <Name> (796)
Cephalomannine

>  <Synonyms> (796)
Baccatin III

>  <Target> (796)
Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (796)
free base

>  <CAS> (796)
71610-00-9

>  <URL> (796)
http://selleckchem.com/products/cephalomannine.html

$$$$
Genipin.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (797)
982

>  <Formula> (797)
C11H14O5

>  <MolWeight> (797)
226.22586

>  <Cat> (797)
S2412

>  <Name> (797)
Genipin

>  <Synonyms> (797)
(+)-Genipin

>  <Target> (797)
Apoptosis related

>  <Form> (797)
free base

>  <CAS> (797)
6902-77-8

>  <URL> (797)
http://selleckchem.com/products/genipin.html

$$$$
Geniposidic acid.cdx
csChFnd80/02212513432D

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    7.2620    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0246    4.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3892    4.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  6  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  6  0  0  0
 16 18  1  6  0  0  0
 15 19  1  1  0  0  0
 13 20  1  1  0  0  0
  5 21  1  6  0  0  0
  4 22  1  6  0  0  0
 20 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (798)
984

>  <Formula> (798)
C16H22O10

>  <MolWeight> (798)
374.33988

>  <Cat> (798)
S2413

>  <Name> (798)
Geniposidic acid

>  <Synonyms> (798)
N/A

>  <Target> (798)
Immunology & Inflammation related

>  <Form> (798)
free base

>  <CAS> (798)
27741-01-1

>  <URL> (798)
http://selleckchem.com/products/geniposidic-acid.html

$$$$
Gliclazide.cdx
csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9532    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    3.2685    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.1900    4.4810    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8206    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2594    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4057    4.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1268    5.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 12  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (799)
985

>  <Formula> (799)
C15H21N3O3S

>  <MolWeight> (799)
323.41054

>  <Cat> (799)
S2601

>  <Name> (799)
Gliclazide

>  <Synonyms> (799)
S1702, SE1702

>  <Target> (799)
Potassium Channel

>  <Form> (799)
free base

>  <CAS> (799)
21187-98-4

>  <URL> (799)
http://selleckchem.com/products/gliclazide-diamicron.html

$$$$
Quinapril hydrochloride.cdx
csChFnd80/02212513432D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3073    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9994    2.4354    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  9 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 13  1  0  0  0  0
 20 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 23  1  0  0  0  0
 11 32  1  1  0  0  0
M  END
>  <Mol_ID> (800)
988

>  <Formula> (800)
C25H31ClN2O5

>  <MolWeight> (800)
474.97704

>  <Cat> (800)
S2581

>  <Name> (800)
Quinapril HCl

>  <Synonyms> (800)
CI-906, PD-109452-2

>  <Target> (800)
RAAS

>  <Form> (800)
Hydrochloride

>  <CAS> (800)
82586-55-8

>  <URL> (800)
http://selleckchem.com/products/quinapril-hydrochloride-accupril.html

$$$$
Scopine.cdx
csChFnd80/02212513432D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.1048    2.6731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8018    2.1613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4001    3.4272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6833    3.9859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1048    5.4372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    3.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127    2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230    1.1427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156    4.7931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    1.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5237    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    4.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    6.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  6  0  0  0
  2 11  1  6  0  0  0
  1 12  1  1  0  0  0
  8 13  1  6  0  0  0
  4 14  1  6  0  0  0
  5 15  1  0  0  0  0
M  END
>  <Mol_ID> (801)
989

>  <Formula> (801)
C8H13NO2

>  <MolWeight> (801)
155.19432

>  <Cat> (801)
S2545

>  <Name> (801)
Scopine

>  <Synonyms> (801)
6,7-Epoxytropine

>  <Target> (801)
Adrenergic Receptor

>  <Form> (801)
free base

>  <CAS> (801)
498-45-3

>  <URL> (801)
http://selleckchem.com/products/scopine.html

$$$$
Captopril.cdx
csChFnd80/02212513432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.8903    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    3.5575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6544    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    5.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    5.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  1  0  0  0
 11 14  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
>  <Mol_ID> (802)
991

>  <Formula> (802)
C9H15NO3S

>  <MolWeight> (802)
217.2853

>  <Cat> (802)
S2051

>  <Name> (802)
Captopril

>  <Synonyms> (802)
SQ 14225,Capoten

>  <Target> (802)
ACE,RAAS

>  <Form> (802)
free base

>  <CAS> (802)
62571-86-2

>  <URL> (802)
http://selleckchem.com/products/captopril-capoten.html

$$$$
Cyproterone acetate.cdx
csChFnd80/02212513432D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4225    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  0  0  0  0
  2 19  2  0  0  0  0
  1 20  1  6  0  0  0
  6 20  1  6  0  0  0
 10 21  1  6  0  0  0
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 17 26  1  1  0  0  0
 26 27  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (803)
993

>  <Formula> (803)
C24H29ClO4

>  <MolWeight> (803)
416.93766

>  <Cat> (803)
S2042

>  <Name> (803)
Cyproterone Acetate

>  <Synonyms> (803)
N/A

>  <Target> (803)
Androgen Receptor

>  <Form> (803)
free base

>  <CAS> (803)
427-51-0

>  <URL> (803)
http://selleckchem.com/products/cyproterone-acetate.html

$$$$
Cytidine.cdx
csChFnd80/02212513432D

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    5.3789    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5914    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
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 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (804)
994

>  <Formula> (804)
C9H13N3O5

>  <MolWeight> (804)
243.21662

>  <Cat> (804)
S2053

>  <Name> (804)
Cytidine

>  <Synonyms> (804)
N/A

>  <Target> (804)
Nucleoside Analog/Antimetabolite

>  <Form> (804)
free base

>  <CAS> (804)
65-46-3

>  <URL> (804)
http://selleckchem.com/products/cytidine.html

$$$$
Doxifluridine.cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9509    6.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (805)
995

>  <Formula> (805)
C9H11FN2O5

>  <MolWeight> (805)
246.1924432

>  <Cat> (805)
S2045

>  <Name> (805)
Doxifluridine

>  <Synonyms> (805)
5'-DFUR, AMC 0101

>  <Target> (805)
Phosphorylase

>  <Form> (805)
free base

>  <CAS> (805)
3094-09-5

>  <URL> (805)
http://selleckchem.com/products/doxifluridine.html

$$$$
Gimeracil.cdx
csChFnd80/02212513432D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (806)
996

>  <Formula> (806)
C5H4ClNO2

>  <MolWeight> (806)
145.54376

>  <Cat> (806)
S2055

>  <Name> (806)
Gimeracil

>  <Synonyms> (806)
N/A

>  <Target> (806)
Dehydrogenase

>  <Form> (806)
free base

>  <CAS> (806)
103766-25-2

>  <URL> (806)
http://selleckchem.com/products/gimeracil.html

$$$$
ML133 HCL.cdx
csChFnd80/02212513432D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3115    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
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 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (807)
999

>  <Formula> (807)
C19H20ClNO

>  <MolWeight> (807)
313.8212

>  <Cat> (807)
S2825

>  <Name> (807)
ML133 HCl

>  <Synonyms> (807)
N/A

>  <Target> (807)
Potassium Channel

>  <Form> (807)
Hydrochloride

>  <CAS> (807)
1222781-70-5

>  <URL> (807)
http://selleckchem.com/products/Ml-133-hcl.html

$$$$
CP 673451.cdx
csChFnd80/02212513432D

 31 35  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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  3 27  1  0  0  0  0
M  END
>  <Mol_ID> (808)
1000

>  <Formula> (808)
C24H27N5O2

>  <MolWeight> (808)
417.50348

>  <Cat> (808)
S1536

>  <Name> (808)
CP-673451

>  <Synonyms> (808)
N/A

>  <Target> (808)
PDGFR

>  <Form> (808)
free base

>  <CAS> (808)
343787-29-1

>  <URL> (808)
http://selleckchem.com/products/CP-673451.html

$$$$
LY2811376.cdx
csChFnd80/02212513432D

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    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9038    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 15 11  1  6  0  0  0
 15 21  1  1  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (809)
1001

>  <Formula> (809)
C15H14F2N4S

>  <MolWeight> (809)
320.3602664

>  <Cat> (809)
S1528

>  <Name> (809)
LY2811376

>  <Synonyms> (809)
N/A

>  <Target> (809)
BACE,Beta Amyloid

>  <Form> (809)
free base

>  <CAS> (809)
1194044-20-6

>  <URL> (809)
http://selleckchem.com/products/LY2811376.html

$$$$
Thalidomide.cdx
csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.4229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (810)
1002

>  <Formula> (810)
C13H10N2O4

>  <MolWeight> (810)
258.2295

>  <Cat> (810)
S1193

>  <Name> (810)
Thalidomide (K17)

>  <Synonyms> (810)
K17

>  <Target> (810)
E3 Ligase ,E3 ligase Ligand,TNF-alpha

>  <Form> (810)
free base

>  <CAS> (810)
50-35-1

>  <URL> (810)
http://selleckchem.com/products/Thalidomide.html

$$$$
Finasteride.cdx
csChFnd80/02212513432D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    7.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995    8.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4995   10.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    9.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518    8.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  4 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
M  END
>  <Mol_ID> (811)
1003

>  <Formula> (811)
C23H36N2O2

>  <MolWeight> (811)
372.54414

>  <Cat> (811)
S1197

>  <Name> (811)
Finasteride

>  <Synonyms> (811)
MK-906

>  <Target> (811)
5-alpha Reductase

>  <Form> (811)
free base

>  <CAS> (811)
98319-26-7

>  <URL> (811)
http://selleckchem.com/products/Finasteride.html

$$$$
Bisoprolol Fumarate.cdx
csChFnd80/02212513432D

 31 30  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7701    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262    1.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262    2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386    3.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9511    5.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9511    6.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1635    4.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3138    3.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  2  0  0  0  0
M  END
>  <Mol_ID> (812)
1004

>  <Formula> (812)
C22H35NO8

>  <MolWeight> (812)
441.5152

>  <Cat> (812)
S1206

>  <Name> (812)
Bisoprolol fumarate

>  <Synonyms> (812)
EMD33512

>  <Target> (812)
Adrenergic Receptor

>  <Form> (812)
fumarate

>  <CAS> (812)
104344-23-2

>  <URL> (812)
http://selleckchem.com/products/Bisoprolol-Fumarate.html

$$$$
Dacarbazine.cdx
csChFnd80/02212513432D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    0.7742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    1.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811    2.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (813)
1005

>  <Formula> (813)
C6H10N6O

>  <MolWeight> (813)
182.1832

>  <Cat> (813)
S1221

>  <Name> (813)
Dacarbazine (NSC-45388)

>  <Synonyms> (813)
DTIC-Dome, Imidazole Carboxamide,NSC-45388

>  <Target> (813)
Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis

>  <Form> (813)
free base

>  <CAS> (813)
4342-03-4

>  <URL> (813)
http://selleckchem.com/products/Dacarbazine.html

$$$$
Acarbose.cdx
csChFnd80/02212513432D

 44 47  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8951    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8951    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3158    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3158    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1033    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5240    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9827    6.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
 10  7  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  6 16  1  1  0  0  0
  2 17  1  1  0  0  0
 18  8  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  6  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  6  0  0  0
 11 29  1  1  0  0  0
 15 30  1  1  0  0  0
 30 31  1  0  0  0  0
 12 32  1  6  0  0  0
 13 33  1  6  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 36 40  1  6  0  0  0
 37 41  1  1  0  0  0
 35 42  1  1  0  0  0
 39 43  1  1  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (814)
1008

>  <Formula> (814)
C25H43NO18

>  <MolWeight> (814)
645.60482

>  <Cat> (814)
S1271

>  <Name> (814)
Acarbose

>  <Synonyms> (814)
BAY g 5421,Prandase, Precose, Glucobay, Bay-g 5421

>  <Target> (814)
Carbohydrate Metabolism

>  <Form> (814)
free base

>  <CAS> (814)
56180-94-0

>  <URL> (814)
http://selleckchem.com/products/Acarbose.html

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/02212513432D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (815)
1009

>  <Formula> (815)
C14H22N2O

>  <MolWeight> (815)
234.33728

>  <Cat> (815)
S1357

>  <Name> (815)
Lidocaine

>  <Synonyms> (815)
Alphacaine

>  <Target> (815)
Histamine Receptor

>  <Form> (815)
Free Base

>  <CAS> (815)
137-58-6

>  <URL> (815)
http://selleckchem.com/products/Lidocaine.html

$$$$
Tioxolone.cdx
csChFnd80/02212513432D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (816)
1011

>  <Formula> (816)
C7H4O3S

>  <MolWeight> (816)
168.16986

>  <Cat> (816)
S2603

>  <Name> (816)
Tioxolone

>  <Synonyms> (816)
Thioxolone

>  <Target> (816)
Carbonic Anhydrase

>  <Form> (816)
free base

>  <CAS> (816)
4991-65-5

>  <URL> (816)
http://selleckchem.com/products/tioxolone.html

$$$$
PHA.cdx
csChFnd80/02212513432D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9488    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    5.6934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    6.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (817)
1013

>  <Formula> (817)
C12H11N3O

>  <MolWeight> (817)
213.23524

>  <Cat> (817)
S2742

>  <Name> (817)
PHA-767491 HCl

>  <Synonyms> (817)
CAY10572, NMS 1116354

>  <Target> (817)
CDK

>  <Form> (817)
HCl

>  <CAS> (817)
942425-68-5

>  <URL> (817)
http://selleckchem.com/products/pha-767491.html

$$$$
Betaxolol hydrochloride.cdx
csChFnd80/02212513432D

 23 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027    3.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    2.5417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7979    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    3.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    6.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979    1.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (818)
1014

>  <Formula> (818)
C18H30ClNO3

>  <MolWeight> (818)
343.8887

>  <Cat> (818)
S1827

>  <Name> (818)
Betaxolol HCl

>  <Synonyms> (818)
SL 75212 HCl

>  <Target> (818)
Adrenergic Receptor

>  <Form> (818)
Hydrochloride

>  <CAS> (818)
63659-19-8

>  <URL> (818)
http://selleckchem.com/products/betaxolol-hydrochloride-betoptic.html

$$$$
Sodium salicylate.cdx
csChFnd80/02212513432D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (819)
1015

>  <Formula> (819)
C7H6NaO3

>  <MolWeight> (819)
161.11051

>  <Cat> (819)
S3137

>  <Name> (819)
Sodium salicylate

>  <Synonyms> (819)
2-Hydroxybenzoic acid Sodium salt,Salicylic acid Sodium salt

>  <Target> (819)
NF-¦ÊB

>  <Form> (819)
sodium salt

>  <CAS> (819)
54-21-7

>  <URL> (819)
http://selleckchem.com/products/sodium-salicylate.html

$$$$
Sulfamerazine.cdx
csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
>  <Mol_ID> (820)
1016

>  <Formula> (820)
C11H12N4O2S

>  <MolWeight> (820)
264.30358

>  <Cat> (820)
S3132

>  <Name> (820)
Sulfamerazine

>  <Synonyms> (820)
RP 2632,sulphamerazine

>  <Target> (820)
Bacterial

>  <Form> (820)
free base

>  <CAS> (820)
127-79-7

>  <URL> (820)
http://selleckchem.com/products/sulfamerazine.html

$$$$
TPCA-1.cdx
csChFnd80/02212513432D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    2.2306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    6.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    4.6274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    2.6856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  1  0  0  0  0
  4  9  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 17  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (821)
1018

>  <Formula> (821)
C12H10FN3O2S

>  <MolWeight> (821)
279.2901032

>  <Cat> (821)
S2824

>  <Name> (821)
TPCA-1

>  <Synonyms> (821)
GW683965

>  <Target> (821)
Apoptosis related,I¦ÊB/IKK,NF-¦ÊB,STAT

>  <Form> (821)
free base

>  <CAS> (821)
507475-17-4

>  <URL> (821)
http://selleckchem.com/products/tpca-1.html

$$$$
Trimethoprim.cdx
csChFnd80/02212513432D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
 13 18  1  0  0  0  0
 20 21  1  0  0  0  0
 12 20  1  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (822)
1019

>  <Formula> (822)
C14H18N4O3

>  <MolWeight> (822)
290.31772

>  <Cat> (822)
S3129

>  <Name> (822)
Trimethoprim

>  <Synonyms> (822)
BW 56-72, NIH 204, NSC-106568

>  <Target> (822)
Antibiotics,Bacterial,DHFR

>  <Form> (822)
free base

>  <CAS> (822)
738-70-5

>  <URL> (822)
http://selleckchem.com/products/trimethoprim.html

$$$$
Estradiol Valerate.cdx
csChFnd80/02212513432D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6430    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
  9 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
M  END
>  <Mol_ID> (823)
1021

>  <Formula> (823)
C23H32O3

>  <MolWeight> (823)
356.49838

>  <Cat> (823)
S3149

>  <Name> (823)
Estradiol valerate

>  <Synonyms> (823)
E2V

>  <Target> (823)
Estrogen/progestogen Receptor

>  <Form> (823)
free base

>  <CAS> (823)
979-32-8

>  <URL> (823)
http://selleckchem.com/products/estradiol-valerate.html

$$$$
Gliquidone.cdx
csChFnd80/02212513432D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.4000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   14.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   15.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    2.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    4.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   15.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   17.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   19.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   20.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   19.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 22  1  0  0  0  0
 17 22  2  0  0  0  0
 15 23  2  0  0  0  0
 13 24  2  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 27 28  1  0  0  0  0
 20 27  1  0  0  0  0
 12 14  1  0  0  0  0
  4 11  1  0  0  0  0
 29 30  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 31 32  1  0  0  0  0
 29 31  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
>  <Mol_ID> (824)
1023

>  <Formula> (824)
C27H33N3O6S

>  <MolWeight> (824)
527.63242

>  <Cat> (824)
S3151

>  <Name> (824)
Gliquidone

>  <Synonyms> (824)
Glurenorm,AR-DF 26

>  <Target> (824)
Potassium Channel

>  <Form> (824)
free base

>  <CAS> (824)
33342-05-1

>  <URL> (824)
http://selleckchem.com/products/gliquidone.html

$$$$
Tylosin tartrate.cdx
csChFnd80/02212513432D

 76 78  0  0  0  0  0  0  0  0999 V2000
    7.2578   11.3182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    9.9182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702    9.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    9.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   12.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    9.9182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1075   11.3182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3200   12.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3200   13.4182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1075   14.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   14.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   13.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951   16.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   15.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   17.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    8.5182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157   16.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282   14.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5486    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9155    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3261    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 18  2  0  0  0  0
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  8 21  1  6  0  0  0
  2 22  1  6  0  0  0
 13 23  1  0  0  0  0
 20 24  1  0  0  0  0
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  1 26  1  1  0  0  0
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M  END
>  <Mol_ID> (825)
1026

>  <Formula> (825)
C50H83NO23

>  <MolWeight> (825)
1066.18692

>  <Cat> (825)
S3162

>  <Name> (825)
Tylosin tartrate

>  <Synonyms> (825)
N/A

>  <Target> (825)
Antibiotics,Antibiotics for Mammalian Cell Culture

>  <Form> (825)
Tartrate

>  <CAS> (825)
74610-55-2

>  <URL> (825)
http://selleckchem.com/products/tylosin-tartrate.html

$$$$
Betahistine dihydrochloride.cdx
csChFnd80/02212513432D

 12 10  0  0  0  0  0  0  0  0999 V2000
   22.3586    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3586    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5710    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7835    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7835    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5710    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9337    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7213    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5089    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2178    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8178    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
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  7  9  1  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (826)
1028

>  <Formula> (826)
C8H14Cl2N2

>  <MolWeight> (826)
209.11616

>  <Cat> (826)
S3176

>  <Name> (826)
Betahistine 2HCl

>  <Synonyms> (826)
PT-9

>  <Target> (826)
Histamine Receptor

>  <Form> (826)
2HCl

>  <CAS> (826)
5579-84-0

>  <URL> (826)
http://selleckchem.com/products/betahistine-dihydrochloride.html

$$$$
Brinzolamide.cdx
csChFnd80/02212513432D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3834    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5958    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    5.1368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6282    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
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  8 10  1  0  0  0  0
  1 14  2  0  0  0  0
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 16 17  1  0  0  0  0
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 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
  2 16  1  0  0  0  0
 22 23  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (827)
1029

>  <Formula> (827)
C12H21N3O5S3

>  <MolWeight> (827)
383.50724

>  <Cat> (827)
S3178

>  <Name> (827)
Brinzolamide

>  <Synonyms> (827)
AL-4862

>  <Target> (827)
Carbonic Anhydrase

>  <Form> (827)
free base

>  <CAS> (827)
138890-62-7

>  <URL> (827)
http://selleckchem.com/products/brinzolamide.html

$$$$
Eletriptan hydrobromide.cdx
csChFnd80/02212513432D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.0549    1.8803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    4.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    1.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0237    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2361    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485    4.4129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1485    3.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485    5.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858    6.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734    7.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    6.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6834    7.0471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    5.7681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    6.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 12 15  1  0  0  0  0
 11 12  1  0  0  0  0
  6 10  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 21  1  1  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (828)
1031

>  <Formula> (828)
C22H27BrN2O2S

>  <MolWeight> (828)
463.43098

>  <Cat> (828)
S3180

>  <Name> (828)
Eletriptan HBr

>  <Synonyms> (828)
UK-116044

>  <Target> (828)
5-HT Receptor

>  <Form> (828)
HBr

>  <CAS> (828)
177834-92-3

>  <URL> (828)
http://selleckchem.com/products/eletriptan-hydrobromide.html

$$$$
Flumequine.cdx
csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2114    2.1017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    2.4247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6363    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0611    4.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    0.0015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
  1 11  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
  2 17  2  0  0  0  0
  6 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
>  <Mol_ID> (829)
1032

>  <Formula> (829)
C14H12FNO3

>  <MolWeight> (829)
261.2483832

>  <Cat> (829)
S3181

>  <Name> (829)
Flumequine

>  <Synonyms> (829)
R-802

>  <Target> (829)
Topoisomerase

>  <Form> (829)
free base

>  <CAS> (829)
42835-25-6

>  <URL> (829)
http://selleckchem.com/products/flumequine.html

$$$$
Azlocillin sodium salt.cdx
csChFnd80/02212513432D

 33 35  0  0  0  0  0  0  0  0999 V2000
    5.8899    6.2769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632    4.8789    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6562    4.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752    5.4651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    6.6393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9000    7.9916    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2523    7.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1374    4.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0641    2.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3498    4.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.2040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   10.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   11.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   12.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   12.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   12.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   12.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   11.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306   15.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4710   16.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6834   15.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3923   14.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   14.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   15.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4647    8.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918    3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6651    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 15 20  2  0  0  0  0
 14 15  1  0  0  0  0
 22 23  2  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 24 29  2  0  0  0  0
 22 28  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  1  0  0  0
 11 12  1  0  0  0  0
  6 11  1  0  0  0  0
  7 30  2  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
M  END
>  <Mol_ID> (830)
1034

>  <Formula> (830)
C20H23N5NaO6S

>  <MolWeight> (830)
484.48129

>  <Cat> (830)
S3195

>  <Name> (830)
Azlocillin sodium salt

>  <Synonyms> (830)
N/A

>  <Target> (830)
Bacterial

>  <Form> (830)
Sodium Salt

>  <CAS> (830)
37091-65-9

>  <URL> (830)
http://selleckchem.com/products/azlocillin-sodium-salt.html

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/02212513432D

 30 31  0  0  0  0  0  0  0  0999 V2000
   16.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    6.0622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0505    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4753    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5629    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 15  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (831)
1035

>  <Formula> (831)
C21H26Cl2F3N3S

>  <MolWeight> (831)
480.4174496

>  <Cat> (831)
S3201

>  <Name> (831)
Trifluoperazine 2HCl

>  <Synonyms> (831)
SKF5019

>  <Target> (831)
Dopamine Receptor

>  <Form> (831)
2HCl

>  <CAS> (831)
440-17-5

>  <URL> (831)
http://selleckchem.com/products/trifluoperazine-dihydrochloride.html

$$$$
Adrenalone hydrochloride.cdx
csChFnd80/02212513432D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.7302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  6 13  2  0  0  0  0
M  END
>  <Mol_ID> (832)
1036

>  <Formula> (832)
C9H12ClNO3

>  <MolWeight> (832)
217.64948

>  <Cat> (832)
S3185

>  <Name> (832)
Adrenalone HCl

>  <Synonyms> (832)
N/A

>  <Target> (832)
Adrenergic Receptor

>  <Form> (832)
HCl

>  <CAS> (832)
62-13-5

>  <URL> (832)
http://selleckchem.com/products/adrenalone-hcl.html

$$$$
Azacyclonol.cdx
csChFnd80/02212513432D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.2000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  7  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  7 15  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (833)
1037

>  <Formula> (833)
C18H21NO

>  <MolWeight> (833)
267.36544

>  <Cat> (833)
S3196

>  <Name> (833)
Azacyclonol

>  <Synonyms> (833)
MER 17, MDL 4829

>  <Target> (833)
5-HT Receptor

>  <Form> (833)
free base

>  <CAS> (833)
115-46-8

>  <URL> (833)
http://selleckchem.com/products/azacyclonol.html

$$$$
Triflusal.cdx
csChFnd80/02212513432D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.0124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 15  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (834)
1039

>  <Formula> (834)
C10H7F3O4

>  <MolWeight> (834)
248.1553896

>  <Cat> (834)
S3200

>  <Name> (834)
Triflusal

>  <Synonyms> (834)
UR1501

>  <Target> (834)
COX

>  <Form> (834)
free base

>  <CAS> (834)
322-79-2

>  <URL> (834)
http://selleckchem.com/products/triflusal.html

$$$$
AZD 6482.cdx
csChFnd80/02212513432D

 30 33  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
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 11 12  1  6  0  0  0
 13 14  2  0  0  0  0
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 19 20  2  0  0  0  0
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 18 22  1  0  0  0  0
 13 19  1  0  0  0  0
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 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
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 21 30  1  0  0  0  0
 11 19  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (835)
1040

>  <Formula> (835)
C22H24N4O4

>  <MolWeight> (835)
408.45036

>  <Cat> (835)
S1462

>  <Name> (835)
AZD6482

>  <Synonyms> (835)
KIN-193

>  <Target> (835)
PI3K

>  <Form> (835)
free base

>  <CAS> (835)
1173900-33-8

>  <URL> (835)
http://selleckchem.com/products/azd6482.html

$$$$
Varlitinib(ARRY-334543).cdx
csChFnd80/02212513432D

 32 36  0  0  0  0  0  0  0  0999 V2000
    8.4446    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6032    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8652    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2901    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2901    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0777    0.2858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.4983    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7066    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4305    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1305    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    7.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    8.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    7.0447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
 31 12  2  0  0  0  0
 30 32  1  6  0  0  0
M  END
>  <Mol_ID> (836)
1041

>  <Formula> (836)
C22H19ClN6O2S

>  <MolWeight> (836)
466.94326

>  <Cat> (836)
S2755

>  <Name> (836)
Varlitinib

>  <Synonyms> (836)
ARRY334543

>  <Target> (836)
EGFR

>  <Form> (836)
free base

>  <CAS> (836)
845272-21-1

>  <URL> (836)
http://selleckchem.com/products/arry334543.html

$$$$
Xylazine HCl.cdx
csChFnd80/02212513432D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
M  END
>  <Mol_ID> (837)
1042

>  <Formula> (837)
C12H17ClN2S

>  <MolWeight> (837)
256.79478

>  <Cat> (837)
S2516

>  <Name> (837)
Xylazine HCl

>  <Synonyms> (837)
BAY 1470 hydrochloride

>  <Target> (837)
Adrenergic Receptor

>  <Form> (837)
Hydrochloride

>  <CAS> (837)
23076-35-9

>  <URL> (837)
http://selleckchem.com/products/Xylazine(Rompun).html

$$$$
Catharanthine.cdx
csChFnd80/02212513432D

 27 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (838)
1043

>  <Formula> (838)
C21H24N2O2

>  <MolWeight> (838)
336.42746

>  <Cat> (838)
S3202

>  <Name> (838)
Catharanthine

>  <Synonyms> (838)
N/A

>  <Target> (838)
AChR

>  <Form> (838)
free base

>  <CAS> (838)
2468-21-5

>  <URL> (838)
http://selleckchem.com/products/catharanthine.html

$$$$
Moclobemide.cdx
csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
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   10.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (839)
1045

>  <Formula> (839)
C13H17ClN2O2

>  <MolWeight> (839)
268.73928

>  <Cat> (839)
S3212

>  <Name> (839)
Moclobemide (Ro 111163)

>  <Synonyms> (839)
N/A

>  <Target> (839)
MAO

>  <Form> (839)
free base

>  <CAS> (839)
71320-77-9

>  <URL> (839)
http://selleckchem.com/products/moclobemide.html

$$$$
Tideglusib.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (840)
1046

>  <Formula> (840)
C19H14N2O2S

>  <MolWeight> (840)
334.39166

>  <Cat> (840)
S2823

>  <Name> (840)
Tideglusib (NP031112)

>  <Synonyms> (840)
NP-12

>  <Target> (840)
COVID-19,GSK-3

>  <Form> (840)
free base

>  <CAS> (840)
865854-05-3

>  <URL> (840)
http://selleckchem.com/products/tideglusib.html

$$$$
Sulfathiazole.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (841)
1049

>  <Formula> (841)
C9H9N3O2S2

>  <MolWeight> (841)
255.31666

>  <Cat> (841)
S3116

>  <Name> (841)
Sulfathiazole

>  <Synonyms> (841)
N/A

>  <Target> (841)
Anti-infection

>  <Form> (841)
free base

>  <CAS> (841)
72-14-0

>  <URL> (841)
http://selleckchem.com/products/sulfathiazole.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (842)
1050

>  <Formula> (842)
C40H57N5O7

>  <MolWeight> (842)
719.90988

>  <Cat> (842)
S2853

>  <Name> (842)
Carfilzomib (PR-171)

>  <Synonyms> (842)
N/A

>  <Target> (842)
Apoptosis related,Autophagy,COVID-19,Proteasome

>  <Form> (842)
free base

>  <CAS> (842)
868540-17-4

>  <URL> (842)
http://selleckchem.com/products/carfilzomib-pr-171.html

$$$$
VIOXX (rofecoxib).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (843)
1051

>  <Formula> (843)
C17H14O4S

>  <MolWeight> (843)
314.35566

>  <Cat> (843)
S3043

>  <Name> (843)
Rofecoxib

>  <Synonyms> (843)
MK-0966

>  <Target> (843)
COX

>  <Form> (843)
free base

>  <CAS> (843)
162011-90-7

>  <URL> (843)
http://selleckchem.com/products/rofecoxib-vioxx.html

$$$$
Azilsartan.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (844)
1052

>  <Formula> (844)
C25H20N4O5

>  <MolWeight> (844)
456.4501

>  <Cat> (844)
S3046

>  <Name> (844)
Azilsartan

>  <Synonyms> (844)
TAK-536

>  <Target> (844)
Angiotensin Receptor

>  <Form> (844)
free base

>  <CAS> (844)
147403-03-0

>  <URL> (844)
http://selleckchem.com/products/azilsartan-tak-536.html

$$$$
BML-190.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (845)
1054

>  <Formula> (845)
C23H23ClN2O4

>  <MolWeight> (845)
426.89272

>  <Cat> (845)
S2854

>  <Name> (845)
BML-190

>  <Synonyms> (845)
IMMA

>  <Target> (845)
Cannabinoid Receptor

>  <Form> (845)
free base

>  <CAS> (845)
2854-32-2

>  <URL> (845)
http://selleckchem.com/products/bml-190.html

$$$$
Semaxanib.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (846)
1055

>  <Formula> (846)
C15H14N2O

>  <MolWeight> (846)
238.28446

>  <Cat> (846)
S2845

>  <Name> (846)
Semaxanib (SU5416)

>  <Synonyms> (846)
semaxinib

>  <Target> (846)
VEGFR

>  <Form> (846)
free base

>  <CAS> (846)
204005-46-9

>  <URL> (846)
http://selleckchem.com/products/semaxanib-su5416.html

$$$$
SAR131675.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (847)
1056

>  <Formula> (847)
C18H22N4O4

>  <MolWeight> (847)
358.39168

>  <Cat> (847)
S2842

>  <Name> (847)
SAR131675

>  <Synonyms> (847)
N/A

>  <Target> (847)
VEGFR

>  <Form> (847)
free base

>  <CAS> (847)
1433953-83-3

>  <URL> (847)
http://selleckchem.com/products/sar131675.html

$$$$
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csChFnd80/02212513432D

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  5  7  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  2 12  1  1  0  0  0
M  END
>  <Mol_ID> (848)
1057

>  <Formula> (848)
C15H14O3

>  <MolWeight> (848)
242.26986

>  <Cat> (848)
S2450

>  <Name> (848)
Equol

>  <Synonyms> (848)
N/A

>  <Target> (848)
Estrogen/progestogen Receptor

>  <Form> (848)
free base

>  <CAS> (848)
531-95-3

>  <URL> (848)
http://selleckchem.com/products/equol.html

$$$$
AM251.cdx
csChFnd80/02212513432D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4544    3.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    2.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    5.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    6.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5870    5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    6.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5733    7.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8522    7.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9986    5.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    4.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9849    7.9832    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.5870    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    1.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5733    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8522    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9986    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9849    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1617    0.5069    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  8  9  1  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  4 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
  5 16  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 24 30  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
>  <Mol_ID> (849)
1059

>  <Formula> (849)
C22H21Cl2IN4O

>  <MolWeight> (849)
555.23881

>  <Cat> (849)
S2819

>  <Name> (849)
AM251

>  <Synonyms> (849)
N/A

>  <Target> (849)
Cannabinoid Receptor

>  <Form> (849)
free base

>  <CAS> (849)
183232-66-8

>  <URL> (849)
http://selleckchem.com/products/am251.html

$$$$
StemRegenin 1.cdx
csChFnd80/02212513432D

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.3523    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7685    1.3265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9937    4.2678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    5.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5095    5.9512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2095    4.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5789    4.4477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0115    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0747    2.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    2.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2727    3.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0789    7.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2560    8.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4712    7.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6338    3.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4213    3.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3809    2.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9503    1.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3427    1.6925    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4213    5.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6338    5.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8462    5.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8462    3.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 13 18  2  0  0  0  0
  9 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 19  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 22 30  2  0  0  0  0
 23 27  2  0  0  0  0
 15 24  1  0  0  0  0
  8  9  1  0  0  0  0
  4  7  1  0  0  0  0
  1 31  1  0  0  0  0
M  END
>  <Mol_ID> (850)
1060

>  <Formula> (850)
C24H23N5OS

>  <MolWeight> (850)
429.53732

>  <Cat> (850)
S2858

>  <Name> (850)
StemRegenin 1 (SR1)

>  <Synonyms> (850)
N/A

>  <Target> (850)
AhR

>  <Form> (850)
free base

>  <CAS> (850)
1227633-49-9

>  <URL> (850)
http://selleckchem.com/products/stemRegenin-1.html

$$$$
Otilonium Bromide.cdx
csChFnd80/02212513432D

 36 36  0  0  0  0  0  0  0  0999 V2000
   20.6114    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.3990    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5238    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9238    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4715    0.8501    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  5 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 15 20  2  0  0  0  0
 14 21  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 22 23  1  0  0  0  0
 16 22  1  0  0  0  0
 13 14  1  0  0  0  0
  9 13  1  0  0  0  0
  4  5  1  0  0  0  0
  2  4  1  0  0  0  0
  3 31  1  0  0  0  0
 32 33  1  0  0  0  0
  3 32  1  0  0  0  0
 34 35  1  0  0  0  0
  3 34  1  0  0  0  0
M  END
>  <Mol_ID> (851)
1061

>  <Formula> (851)
C29H43BrN2O4

>  <MolWeight> (851)
563.56672

>  <Cat> (851)
S3047

>  <Name> (851)
Otilonium Bromide

>  <Synonyms> (851)
N/A

>  <Target> (851)
AChR

>  <Form> (851)
quaternary-N bromide salt

>  <CAS> (851)
26095-59-0

>  <URL> (851)
http://selleckchem.com/products/otilonium-bromide.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8287    5.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    4.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    4.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    5.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387    3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4743    2.3545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8571    2.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    3.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    1.8415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7202    1.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4660    6.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    1.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7759    0.7856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  9  3  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  7  2  1  1  0  0  0
  8  9  1  1  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
M  END
>  <Mol_ID> (852)
1062

>  <Formula> (852)
C9H12ClN3O4

>  <MolWeight> (852)
261.66228

>  <Cat> (852)
S1973

>  <Name> (852)
Cyclocytidine HCl

>  <Synonyms> (852)
NSC 145668 HCl

>  <Target> (852)
DNA/RNA Synthesis

>  <Form> (852)
Hydrochloride

>  <CAS> (852)
10212-25-6

>  <URL> (852)
http://selleckchem.com/products/cyclocytidine-hcl.html

$$$$
IMD0354.cdx
csChFnd80/02212513432D

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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IKK2 Inhibitor V

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I¦ÊB/IKK

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free base

>  <CAS> (853)
978-62-1

>  <URL> (853)
http://selleckchem.com/products/imd-0354.html

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ML130.cdx
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1064

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C14H13N3O2S

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287.33692

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S2863

>  <Name> (854)
Nodinitib-1

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ML130

>  <Target> (854)
NOD

>  <Form> (854)
free base

>  <CAS> (854)
799264-47-4

>  <URL> (854)
http://selleckchem.com/products/ml130.html

$$$$
T0070907.cdx
csChFnd80/02212513432D

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T0070907

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N/A

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DNA-PK,PPAR,RAD51

>  <Form> (855)
free base

>  <CAS> (855)
313516-66-4

>  <URL> (855)
http://selleckchem.com/products/t0070907.html

$$$$
E7050.cdx
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C33H37F2N7O4

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>  <Cat> (856)
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>  <Name> (856)
Golvatinib (E7050)

>  <Synonyms> (856)
N/A

>  <Target> (856)
c-Met,VEGFR

>  <Form> (856)
free base

>  <CAS> (856)
928037-13-2

>  <URL> (856)
http://selleckchem.com/products/golvatinib-e7050.html

$$$$
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 18 23  1  0  0  0  0
 15 16  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (857)
1068

>  <Formula> (857)
C16H14BrN3O3

>  <MolWeight> (857)
376.20466

>  <Cat> (857)
S2867

>  <Name> (857)
WHI-P154

>  <Synonyms> (857)
N/A

>  <Target> (857)
EGFR,JAK

>  <Form> (857)
free base

>  <CAS> (857)
211555-04-3

>  <URL> (857)
http://selleckchem.com/products/whi-p154.html

$$$$
Alverine citrate.cdx
csChFnd80/02212513432D

 34 34  0  0  0  0  0  0  0  0999 V2000
   10.9119    7.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249   10.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622   11.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9442    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442    1.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3442    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 10 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 25  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 23 28  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 24 31  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
>  <Mol_ID> (858)
1070

>  <Formula> (858)
C26H35NO7

>  <MolWeight> (858)
473.5586

>  <Cat> (858)
S3054

>  <Name> (858)
Alverine Citrate

>  <Synonyms> (858)
NSC 35459

>  <Target> (858)
5-HT Receptor

>  <Form> (858)
Citrate

>  <CAS> (858)
5560-59-8

>  <URL> (858)
http://selleckchem.com/products/alverine-citrate.html

$$$$
Forskolin.cdx
csChFnd80/02212513432D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  6 15  1  6  0  0  0
  4 16  1  6  0  0  0
 10 17  1  6  0  0  0
 14 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
  8 26  1  1  0  0  0
 12 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (859)
1072

>  <Formula> (859)
C22H34O7

>  <MolWeight> (859)
410.50116

>  <Cat> (859)
S2449

>  <Name> (859)
Colforsin

>  <Synonyms> (859)
Forskolin, HL 362, Coleonol

>  <Target> (859)
Autophagy,cAMP,FXR

>  <Form> (859)
free base

>  <CAS> (859)
66575-29-9

>  <URL> (859)
http://selleckchem.com/products/forskolin.html

$$$$
Chlorhexidine Hydrochloride.cdx
csChFnd80/02212513432D

 36 35  0  0  0  0  0  0  0  0999 V2000
   15.2972    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5097    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7221    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9345    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1470    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5718    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9967    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4216    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4216    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6340    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6340    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2972    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0848    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4216    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8464    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2091    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7221    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8464    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6340    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6340    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8464    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0589    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0589    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8464   10.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8723    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6599    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4475    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4475    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6599    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8724    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2350    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.3555    5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.9555    5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  2  0  0  0  0
  1 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 12 19  2  0  0  0  0
  3 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
 18 21  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
>  <Mol_ID> (860)
1073

>  <Formula> (860)
C22H32Cl4N10

>  <MolWeight> (860)
578.36848

>  <Cat> (860)
S3067

>  <Name> (860)
Chlorhexidine?2HCl

>  <Synonyms> (860)
NSC-185

>  <Target> (860)
Anti-infection

>  <Form> (860)
HCl

>  <CAS> (860)
3697-42-5

>  <URL> (860)
http://selleckchem.com/products/chlorhexidine-hcl.html

$$$$
Beclomethasone dipropionate.cdx
csChFnd80/02212513432D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    1.4477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5180    5.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    6.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    7.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9386    3.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 16 30  1  1  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 33  1  6  0  0  0
 14 38  1  1  0  0  0
M  END
>  <Mol_ID> (861)
1078

>  <Formula> (861)
C28H37ClO7

>  <MolWeight> (861)
521.04218

>  <Cat> (861)
S3078

>  <Name> (861)
Beclomethasone dipropionate

>  <Synonyms> (861)
Beclometasone dipropionate,Beclovent,Beconase,Vancenase

>  <Target> (861)
Glucocorticoid Receptor

>  <Form> (861)
free base

>  <CAS> (861)
5534-09-8

>  <URL> (861)
http://selleckchem.com/products/beclomethasone-dipropionate.html

$$$$
Acesulfame potassium.cdx
csChFnd80/02212513432D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.5912    2.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    3.0562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    4.4562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    6.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    2.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    1.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    0.0000    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (862)
1082

>  <Formula> (862)
C4H5KNO4S

>  <MolWeight> (862)
202.2501

>  <Cat> (862)
S2884

>  <Name> (862)
Acesulfame Potassium

>  <Synonyms> (862)
N/A

>  <Target> (862)
Others

>  <Form> (862)
Potassium Salt

>  <CAS> (862)
55589-62-3

>  <URL> (862)
http://selleckchem.com/products/acesulfame-potassium.html

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/02212513432D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (863)
1083

>  <Formula> (863)
C9H10O3

>  <MolWeight> (863)
166.1739

>  <Cat> (863)
S2425

>  <Name> (863)
Apocynin (NSC 2146)

>  <Synonyms> (863)
Acetovanillone, NSC 209524

>  <Target> (863)
NADPH-oxidase

>  <Form> (863)
free base

>  <CAS> (863)
498-02-2

>  <URL> (863)
http://selleckchem.com/products/apocynin-acetovanillone.html

$$$$
Schisandrin B.cdx
csChFnd80/02212513432D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.6194    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    4.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    5.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    5.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    1.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9585    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8637    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    6.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    1.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6371    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    9.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810    8.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  6  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  6  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (864)
1084

>  <Formula> (864)
C23H28O6

>  <MolWeight> (864)
400.46482

>  <Cat> (864)
S3600

>  <Name> (864)
Schisandrin B (Sch B)

>  <Synonyms> (864)
N/A

>  <Target> (864)
ATM/ATR,P-gp

>  <Form> (864)
free base

>  <CAS> (864)
61281-37-6

>  <URL> (864)
http://selleckchem.com/products/schisandrin-b.html

$$$$
Gambogic acid.cdx
csChFnd80/02212513432D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.5346    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5362    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    4.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7110    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    2.1731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0705    6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    7.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    9.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    6.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2475    7.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    3.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    8.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    8.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9717    2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3704    3.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4930    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8958    2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2007    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4818    4.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    4.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    7.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 28 39  1  1  0  0  0
  8 40  2  0  0  0  0
  3  5  1  1  0  0  0
 41 42  1  0  0  0  0
 42  1  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
  3 45  1  0  0  0  0
 45 41  1  0  0  0  0
 42 46  1  6  0  0  0
 10 46  1  6  0  0  0
M  END
>  <Mol_ID> (865)
1085

>  <Formula> (865)
C38H44O8

>  <MolWeight> (865)
628.75116

>  <Cat> (865)
S2448

>  <Name> (865)
Gambogic Acid

>  <Synonyms> (865)
Guttatic Acid, Guttic Acid, Beta-Guttiferrin

>  <Target> (865)
Bcl-2,Caspase

>  <Form> (865)
free base

>  <CAS> (865)
2752-65-0

>  <URL> (865)
http://selleckchem.com/products/gambogic-acid.html

$$$$
atovaquone (atavaquone, Mepron).cdx
csChFnd80/02212513432D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8388    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    4.1919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    1.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    6.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    5.6165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2179    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    6.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9012    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1026    6.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (866)
1086

>  <Formula> (866)
C22H19ClO3

>  <MolWeight> (866)
366.83746

>  <Cat> (866)
S3079

>  <Name> (866)
Atovaquone

>  <Synonyms> (866)
Atavaquone

>  <Target> (866)
COVID-19,Fungal,Parasite

>  <Form> (866)
free base

>  <CAS> (866)
95233-18-4

>  <URL> (866)
http://selleckchem.com/products/atovaquone-atavaquone.html

$$$$
U-104.cdx
csChFnd80/02212513432D

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  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (867)
1088

>  <Formula> (867)
C13H12FN3O3S

>  <MolWeight> (867)
309.3160832

>  <Cat> (867)
S2866

>  <Name> (867)
U-104

>  <Synonyms> (867)
MST-104, NSC 213841, SLC-0111, WBI-5111

>  <Target> (867)
Carbonic Anhydrase

>  <Form> (867)
free base

>  <CAS> (867)
178606-66-1

>  <URL> (867)
http://selleckchem.com/products/u-104.html

$$$$
Camostat mesilate.cdx
csChFnd80/02212513432D

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  2  5  1  0  0  0  0
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  3  7  2  0  0  0  0
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  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
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 15 17  2  0  0  0  0
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 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 25 26  1  0  0  0  0
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 30 31  1  0  0  0  0
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 30 33  2  0  0  0  0
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M  END
>  <Mol_ID> (868)
1090

>  <Formula> (868)
C21H26N4O8S

>  <MolWeight> (868)
494.51814

>  <Cat> (868)
S2874

>  <Name> (868)
Camostat Mesilate

>  <Synonyms> (868)
FOY-305, FOY-S980

>  <Target> (868)
COVID-19,Sodium Channel

>  <Form> (868)
Mesilate

>  <CAS> (868)
59721-29-8

>  <URL> (868)
http://selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
Rupatadine fumarate.cdx
csChFnd80/02212513432D

 38 41  0  0  0  0  0  0  0  0999 V2000
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    8.6532   11.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4711   10.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817    9.2963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6421   10.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4101    8.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (869)
1091

>  <Formula> (869)
C30H30ClN3O4

>  <MolWeight> (869)
532.0299

>  <Cat> (869)
S3052

>  <Name> (869)
Rupatadine Fumarate

>  <Synonyms> (869)
N/A

>  <Target> (869)
Histamine Receptor

>  <Form> (869)
Fumarate

>  <CAS> (869)
182349-12-8

>  <URL> (869)
http://selleckchem.com/products/rupatadine-fumarate.html

$$$$
GW4064.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (870)
1092

>  <Formula> (870)
C28H22Cl3NO4

>  <MolWeight> (870)
542.83758

>  <Cat> (870)
S2782

>  <Name> (870)
GW4064

>  <Synonyms> (870)
N/A

>  <Target> (870)
Autophagy,FXR

>  <Form> (870)
free base

>  <CAS> (870)
278779-30-9

>  <URL> (870)
http://selleckchem.com/products/gw-4064.html

$$$$
VU 0364770.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (871)
1093

>  <Formula> (871)
C12H9ClN2O

>  <MolWeight> (871)
232.66566

>  <Cat> (871)
S2862

>  <Name> (871)
VU 0364770

>  <Synonyms> (871)
N/A

>  <Target> (871)
GluR

>  <Form> (871)
free base

>  <CAS> (871)
61350-00-3

>  <URL> (871)
http://selleckchem.com/products/vu-0364770.html

$$$$
Guanosine.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (872)
1094

>  <Formula> (872)
C10H13N5O5

>  <MolWeight> (872)
283.24072

>  <Cat> (872)
S2439

>  <Name> (872)
Guanosine

>  <Synonyms> (872)
N/A

>  <Target> (872)
Nucleoside Analog/Antimetabolite

>  <Form> (872)
free base

>  <CAS> (872)
118-00-3

>  <URL> (872)
http://selleckchem.com/products/guanosine.html

$$$$
IEM 1754 dihydrobroMide.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (873)
1095

>  <Formula> (873)
C16H32Br2N2

>  <MolWeight> (873)
412.24668

>  <Cat> (873)
S2860

>  <Name> (873)
IEM 1754 2HBr

>  <Synonyms> (873)
N/A

>  <Target> (873)
GluR

>  <Form> (873)
DihydrobroMide

>  <CAS> (873)
162831-31-4

>  <URL> (873)
http://selleckchem.com/products/iem-1754-dihydrobromide.html

$$$$
A 205804.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (874)
1096

>  <Formula> (874)
C15H12N2OS2

>  <MolWeight> (874)
300.39858

>  <Cat> (874)
S2885

>  <Name> (874)
A-205804

>  <Synonyms> (874)
N/A

>  <Target> (874)
Integrin

>  <Form> (874)
free base

>  <CAS> (874)
251992-66-2

>  <URL> (874)
http://selleckchem.com/products/a-205804.html

$$$$
IKK-16.cdx
csChFnd80/02212513432D

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 21 22  1  0  0  0  0
 14 22  2  0  0  0  0
 15 19  2  0  0  0  0
 10 17  1  0  0  0  0
  4  7  1  0  0  0  0
 23 24  2  0  0  0  0
  1 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 28 31  1  0  0  0  0
 17 16  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (875)
1097

>  <Formula> (875)
C28H29N5OS

>  <MolWeight> (875)
483.62776

>  <Cat> (875)
S2882

>  <Name> (875)
IKK-16 (IKK Inhibitor VII)

>  <Synonyms> (875)
N/A

>  <Target> (875)
I¦ÊB/IKK,LRRK2

>  <Form> (875)
free base

>  <CAS> (875)
873225-46-8

>  <URL> (875)
http://selleckchem.com/products/ikk-16.html

$$$$
Indacaterol Maleate.cdx
csChFnd80/02212513432D

 37 39  0  0  0  0  0  0  0  0999 V2000
   12.4779    6.5090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    7.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    6.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    5.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    4.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4779    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904    4.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4779    5.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    8.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9028    5.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    2.3090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8406    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    0.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282    2.3090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368    2.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694    4.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1165    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3289    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3247    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3289    5.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5371    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5329    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
 20 25  2  0  0  0  0
 26 27  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 22 28  1  0  0  0  0
 16 18  1  0  0  0  0
 14 16  1  0  0  0  0
  6 13  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (876)
1098

>  <Formula> (876)
C28H32N2O7

>  <MolWeight> (876)
508.56288

>  <Cat> (876)
S3083

>  <Name> (876)
Indacaterol Maleate

>  <Synonyms> (876)
QAB149

>  <Target> (876)
Adrenergic Receptor

>  <Form> (876)
Maleate

>  <CAS> (876)
753498-25-8

>  <URL> (876)
http://selleckchem.com/products/indacaterol-maleate.html

$$$$
Betulinic acid.cdx
csChFnd80/02212513432D

 37 41  0  0  0  0  0  0  0  0999 V2000
    8.5250    6.2476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    5.5461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    5.5461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8194    7.6016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7715    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051    5.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    4.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1067    6.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2025    7.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    8.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4730    3.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0811    6.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067    3.4517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    5.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682    9.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    4.1532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1166    2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    3.4517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9149    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4622    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    2.0538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5397    4.8547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    6.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    4.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    0.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    2.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5262    8.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  1  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  6  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  6  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 25 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (877)
1099

>  <Formula> (877)
C30H48O3

>  <MolWeight> (877)
456.70032

>  <Cat> (877)
S3603

>  <Name> (877)
Betulinic acid

>  <Synonyms> (877)
ALS-357, Lupatic acid, Betulic acid

>  <Target> (877)
NF-¦ÊB,Topoisomerase

>  <Form> (877)
free base

>  <CAS> (877)
472-15-1

>  <URL> (877)
http://selleckchem.com/products/betulinic-acid.html

$$$$
Triptolide.cdx
csChFnd80/02212513432D

 27 33  0  0  0  0  0  0  0  0999 V2000
    6.1099    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3399    3.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1099    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8800    3.6242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3399    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5697    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6089    3.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399    6.4242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8800    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6502    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5697    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7560    3.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5872    7.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    3.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    6.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8156    5.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    7.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    5.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    5.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  1  0  0  0
  6 12  1  0  0  0  0
  6 13  1  1  0  0  0
  8 14  1  6  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  6  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 23  1  0  0  0  0
  3 26  1  1  0  0  0
  1 26  1  1  0  0  0
  4 27  1  1  0  0  0
M  END
>  <Mol_ID> (878)
1100

>  <Formula> (878)
C20H24O6

>  <MolWeight> (878)
360.40096

>  <Cat> (878)
S3604

>  <Name> (878)
Triptolide (PG490)

>  <Synonyms> (878)
NSC 163062

>  <Target> (878)
ADC Cytotoxin,Apoptosis related,HSP (HSP90),MDM2/MDMX,NF-¦ÊB

>  <Form> (878)
free base

>  <CAS> (878)
38748-32-2

>  <URL> (878)
http://selleckchem.com/products/triptolide.html

$$$$
PF-562271.cdx
csChFnd80/02212513432D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (879)
1101

>  <Formula> (879)
C21H20F3N7O3S

>  <MolWeight> (879)
507.4888096

>  <Cat> (879)
S2890

>  <Name> (879)
PF-562271

>  <Synonyms> (879)
PF-00562271

>  <Target> (879)
CDK,FAK,Pyk2

>  <Form> (879)
free base

>  <CAS> (879)
717907-75-0

>  <URL> (879)
http://selleckchem.com/products/pf-562271.html

$$$$
Pirfenidone.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (880)
1102

>  <Formula> (880)
C12H11NO

>  <MolWeight> (880)
185.22184

>  <Cat> (880)
S2907

>  <Name> (880)
Pirfenidone (S-7701)

>  <Synonyms> (880)
AMR-69

>  <Target> (880)
CCR,TGF-beta/Smad

>  <Form> (880)
free base

>  <CAS> (880)
53179-13-8

>  <URL> (880)
http://selleckchem.com/products/pirfenidone.html

$$$$
Tempol.cdx
csChFnd80/02212513432D

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M  RAD  1   7   2
M  END
>  <Mol_ID> (881)
1103

>  <Formula> (881)
C9H18NO2 *

>  <MolWeight> (881)
172.24472

>  <Cat> (881)
S2910

>  <Name> (881)
Tempol

>  <Synonyms> (881)
4-Hydroxy-TEMPO

>  <Target> (881)
Immunology & Inflammation related

>  <Form> (881)
free base

>  <CAS> (881)
2226-96-2

>  <URL> (881)
http://selleckchem.com/products/tempol-4-hydroxy-tempo.html

$$$$
VU 0361737.cdx
csChFnd80/02212513432D

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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
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 16 17  1  0  0  0  0
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 13 18  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (882)
1104

>  <Formula> (882)
C13H11ClN2O2

>  <MolWeight> (882)
262.69164

>  <Cat> (882)
S2892

>  <Name> (882)
VU 0361737

>  <Synonyms> (882)
N/A

>  <Target> (882)
GluR

>  <Form> (882)
free base

>  <CAS> (882)
1161205-04-4

>  <URL> (882)
http://selleckchem.com/products/vu-0361737.html

$$$$
GW 441756.cdx
csChFnd80/02212513432D

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    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  8 20  2  0  0  0  0
 13 21  1  0  0  0  0
M  END
>  <Mol_ID> (883)
1105

>  <Formula> (883)
C17H13N3O

>  <MolWeight> (883)
275.30462

>  <Cat> (883)
S2891

>  <Name> (883)
GW441756

>  <Synonyms> (883)
N/A

>  <Target> (883)
Apoptosis related,Caspase,Trk receptor

>  <Form> (883)
free base

>  <CAS> (883)
504433-23-2

>  <URL> (883)
http://selleckchem.com/products/gw-441756.html

$$$$
BI-D1870.cdx
csChFnd80/02212513432D

 28 30  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (884)
1106

>  <Formula> (884)
C19H23F2N5O2

>  <MolWeight> (884)
391.4150264

>  <Cat> (884)
S2843

>  <Name> (884)
BI-D1870

>  <Synonyms> (884)
N/A

>  <Target> (884)
Autophagy,ROS,S6 Kinase

>  <Form> (884)
free base

>  <CAS> (884)
501437-28-1

>  <URL> (884)
http://selleckchem.com/products/bi-d1870.html

$$$$
SB 742457.cdx
csChFnd80/02212513432D

 25 28  0  0  0  0  0  0  0  0999 V2000
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    9.6783    7.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (885)
1108

>  <Formula> (885)
C19H19N3O2S

>  <MolWeight> (885)
353.43806

>  <Cat> (885)
S2894

>  <Name> (885)
SB742457

>  <Synonyms> (885)
GSK 742457

>  <Target> (885)
5-HT Receptor

>  <Form> (885)
free base

>  <CAS> (885)
607742-69-8

>  <URL> (885)
http://selleckchem.com/products/sb-742457.html

$$$$
ZM323881 HCl.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (886)
1110

>  <Formula> (886)
C22H19ClFN3O2

>  <MolWeight> (886)
411.8565632

>  <Cat> (886)
S2896

>  <Name> (886)
ZM 323881 HCl

>  <Synonyms> (886)
N/A

>  <Target> (886)
VEGFR

>  <Form> (886)
Hydrochloride

>  <CAS> (886)
193000-39-4

>  <URL> (886)
http://selleckchem.com/products/zm-323881-hcl.html

$$$$
ZM306416.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (887)
1111

>  <Formula> (887)
C16H13ClFN3O2

>  <MolWeight> (887)
333.7447232

>  <Cat> (887)
S2897

>  <Name> (887)
ZM 306416

>  <Synonyms> (887)
CB 676475

>  <Target> (887)
VEGFR

>  <Form> (887)
free base

>  <CAS> (887)
690206-97-4

>  <URL> (887)
http://selleckchem.com/products/zm-306416.html

$$$$
CCG 50014.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (888)
1112

>  <Formula> (888)
C16H13FN2O2S

>  <MolWeight> (888)
316.3500232

>  <Cat> (888)
S2901

>  <Name> (888)
CCG 50014

>  <Synonyms> (888)
N/A

>  <Target> (888)
RGS

>  <Form> (888)
free base

>  <CAS> (888)
883050-24-6

>  <URL> (888)
http://selleckchem.com/products/ccg-50014.html

$$$$
JNJ7777120.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (889)
1115

>  <Formula> (889)
C14H16ClN3O

>  <MolWeight> (889)
277.74934

>  <Cat> (889)
S2905

>  <Name> (889)
JNJ-7777120

>  <Synonyms> (889)
N/A

>  <Target> (889)
Histamine Receptor

>  <Form> (889)
free base

>  <CAS> (889)
459168-41-3

>  <URL> (889)
http://selleckchem.com/products/jnj-7777120.html

$$$$
4-AMINOHIPPURIC ACID.cdx
csChFnd80/02212513432D

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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <Mol_ID> (890)
1116

>  <Formula> (890)
C9H10N2O3

>  <MolWeight> (890)
194.1873

>  <Cat> (890)
S2883

>  <Name> (890)
4-Aminohippuric Acid

>  <Synonyms> (890)
N/A

>  <Target> (890)
Others

>  <Form> (890)
free base

>  <CAS> (890)
61-78-9

>  <URL> (890)
http://selleckchem.com/products/4-aminohippuric-acid.html

$$$$
ABILIFY (aripiprazole).cdx
csChFnd80/02212513432D

 30 33  0  0  0  0  0  0  0  0999 V2000
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (891)
1117

>  <Formula> (891)
C23H27Cl2N3O2

>  <MolWeight> (891)
448.38538

>  <Cat> (891)
S1975

>  <Name> (891)
Aripiprazole

>  <Synonyms> (891)
OPC-14597

>  <Target> (891)
5-HT Receptor

>  <Form> (891)
free base

>  <CAS> (891)
129722-12-9

>  <URL> (891)
http://selleckchem.com/products/aripiprazole-abilify.html

$$$$
Almotriptan malate.cdx
csChFnd80/02212513432D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.8404    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    5.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    5.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.5014    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    5.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    3.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240    3.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5968    2.6688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4197    3.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5968    4.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0279    6.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3926    6.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3261    5.5142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8950    4.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6907    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5841    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.5841    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3759    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2130    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    5.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  5  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (892)
1119

>  <Formula> (892)
C21H31N3O7S

>  <MolWeight> (892)
469.55174

>  <Cat> (892)
S2096

>  <Name> (892)
Almotriptan Malate

>  <Synonyms> (892)
LAS 31416

>  <Target> (892)
5-HT Receptor

>  <Form> (892)
Malate

>  <CAS> (892)
181183-52-8

>  <URL> (892)
http://selleckchem.com/products/almotriptan-malate-axert.html

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/02212513432D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.2123    4.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2123    3.5146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4248    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    3.5146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    3.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.7122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4617    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  1  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (893)
1120

>  <Formula> (893)
C19H21ClFNO3

>  <MolWeight> (893)
365.8263432

>  <Cat> (893)
S3005

>  <Name> (893)
Paroxetine HCl

>  <Synonyms> (893)
BRL-29060A, FG-7051

>  <Target> (893)
Serotonin Transporter

>  <Form> (893)
Hydrochloride

>  <CAS> (893)
78246-49-8

>  <URL> (893)
http://selleckchem.com/products/paroxetine-hcl.html

$$$$
Terazosin hydrochloride.cdx
csChFnd80/02212513432D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.4421    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2876    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5001    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5001    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2876    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7083    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9165    5.5927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.7083    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0628    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4323    3.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1323    5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1955    6.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3060    1.1326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.3920    3.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9920    3.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (894)
1121

>  <Formula> (894)
C19H30ClN5O6

>  <MolWeight> (894)
459.9244

>  <Cat> (894)
S2059

>  <Name> (894)
Terazosin HCl Dihydrate

>  <Synonyms> (894)
N/A

>  <Target> (894)
Adrenergic Receptor

>  <Form> (894)
HCl & Dihydrate

>  <CAS> (894)
70024-40-7

>  <URL> (894)
http://selleckchem.com/products/terazosin-hydrochloride-hytrin.html

$$$$
Ivabradine hydrocloride.cdx
csChFnd80/02212513432D

 35 37  0  0  0  0  0  0  0  0999 V2000
    8.0762   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9495    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  3  1  0  0  0  0
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 25 34  2  0  0  0  0
M  END
>  <Mol_ID> (895)
1122

>  <Formula> (895)
C27H37ClN2O5

>  <MolWeight> (895)
505.04608

>  <Cat> (895)
S2086

>  <Name> (895)
Ivabradine HCl

>  <Synonyms> (895)
S 16257-2,S-18982 D6 hydrochloride

>  <Target> (895)
Adrenergic Receptor

>  <Form> (895)
HCl

>  <CAS> (895)
148849-67-6

>  <URL> (895)
http://selleckchem.com/products/ivabradine-hcl-procoralan.html

$$$$
Cisatracurium besylate.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (896)
1125

>  <Formula> (896)
C65H82N2O18S2

>  <MolWeight> (896)
1243.47918

>  <Cat> (896)
S2113

>  <Name> (896)
Cisatracurium Besylate

>  <Synonyms> (896)
51W89

>  <Target> (896)
Adrenergic Receptor

>  <Form> (896)
Besylate

>  <CAS> (896)
96946-42-8

>  <URL> (896)
http://selleckchem.com/products/cisatracurium-besylate-nimbex.html

$$$$
Naltrexone hydrochloride.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (897)
1128

>  <Formula> (897)
C20H24ClNO4

>  <MolWeight> (897)
377.86186

>  <Cat> (897)
S2103

>  <Name> (897)
Naltrexone HCl

>  <Synonyms> (897)
PTI-901

>  <Target> (897)
Opioid Receptor

>  <Form> (897)
Hydrochloride

>  <CAS> (897)
16676-29-2

>  <URL> (897)
http://selleckchem.com/products/naltrexone-hcl.html

$$$$
PF477736.cdx
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>  <Mol_ID> (898)
1129

>  <Formula> (898)
C22H25N7O2

>  <MolWeight> (898)
419.4796

>  <Cat> (898)
S2904

>  <Name> (898)
PF-477736

>  <Synonyms> (898)
PF-736, PF-00477736

>  <Target> (898)
Chk

>  <Form> (898)
free base

>  <CAS> (898)
952021-60-2

>  <URL> (898)
http://selleckchem.com/products/pf-477736.html

$$$$
GW9662.cdx
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>  <Mol_ID> (899)
1130

>  <Formula> (899)
C13H9ClN2O3

>  <MolWeight> (899)
276.67516

>  <Cat> (899)
S2915

>  <Name> (899)
GW9662

>  <Synonyms> (899)
TIMTEC-BB SBB006523

>  <Target> (899)
PPAR

>  <Form> (899)
free base

>  <CAS> (899)
22978-25-2

>  <URL> (899)
http://selleckchem.com/products/gw9662.html

$$$$
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csChFnd80/02212513432D

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>  <Mol_ID> (900)
1131

>  <Formula> (900)
C26H26N4O3

>  <MolWeight> (900)
442.50964

>  <Cat> (900)
S2911

>  <Name> (900)
Go 6983

>  <Synonyms> (900)
GOE 6983, G? 6983

>  <Target> (900)
PKC

>  <Form> (900)
free base

>  <CAS> (900)
133053-19-7

>  <URL> (900)
http://selleckchem.com/products/go-6983.html

$$$$
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csChFnd80/02212513432D

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>  <Mol_ID> (901)
1133

>  <Formula> (901)
C17H17BrN2O2

>  <MolWeight> (901)
361.23308

>  <Cat> (901)
S2916

>  <Name> (901)
ML161 (Parmodulin 2)

>  <Synonyms> (901)
N/A

>  <Target> (901)
PAR

>  <Form> (901)
free base

>  <CAS> (901)
423735-93-7

>  <URL> (901)
http://selleckchem.com/products/ml-161.html

$$$$
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csChFnd80/02212513432D

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HIF

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free base

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931398-72-0

>  <URL> (902)
http://selleckchem.com/products/iox2.html

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>  <Formula> (903)
C22H20F3N5O3S

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PF-573228

>  <Synonyms> (903)
N/A

>  <Target> (903)
Apoptosis related,FAK

>  <Form> (903)
free base

>  <CAS> (903)
869288-64-2

>  <URL> (903)
http://selleckchem.com/products/pf-573228.html

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CXCR

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free base

>  <CAS> (904)
55778-02-4

>  <URL> (904)
http://selleckchem.com/products/wz-811.html

$$$$
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>  <Synonyms> (905)
N/A

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eIF,PERK

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>  <CAS> (905)
405060-95-9

>  <URL> (905)
http://selleckchem.com/products/salubrinal.html

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M  END
>  <Mol_ID> (906)
1139

>  <Formula> (906)
C24H25ClN2O5S

>  <MolWeight> (906)
488.9837

>  <Cat> (906)
S2906

>  <Name> (906)
Ki16198

>  <Synonyms> (906)
N/A

>  <Target> (906)
LPA Receptor

>  <Form> (906)
free base

>  <CAS> (906)
355025-13-7

>  <URL> (906)
http://selleckchem.com/products/ki16198.html

$$$$
MLN0905.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (907)
1140

>  <Formula> (907)
C24H25F3N6S

>  <MolWeight> (907)
486.5557096

>  <Cat> (907)
S2898

>  <Name> (907)
MLN0905

>  <Synonyms> (907)
N/A

>  <Target> (907)
PLK

>  <Form> (907)
free base

>  <CAS> (907)
1228960-69-7

>  <URL> (907)
http://selleckchem.com/products/mln0905.html

$$$$
icotinib.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (908)
1141

>  <Formula> (908)
C22H21N3O4

>  <MolWeight> (908)
391.41984

>  <Cat> (908)
S2922

>  <Name> (908)
Icotinib (BPI-2009H)

>  <Synonyms> (908)
BPI-2009H

>  <Target> (908)
EGFR

>  <Form> (908)
free base

>  <CAS> (908)
610798-31-7

>  <URL> (908)
http://selleckchem.com/products/icotinib.html

$$$$
TAK 715.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (909)
1142

>  <Formula> (909)
C24H21N3OS

>  <MolWeight> (909)
399.50804

>  <Cat> (909)
S2928

>  <Name> (909)
TAK-715

>  <Synonyms> (909)
N/A

>  <Target> (909)
p38 MAPK

>  <Form> (909)
free base

>  <CAS> (909)
303162-79-0

>  <URL> (909)
http://selleckchem.com/products/tak-715.html

$$$$
TDZD-8.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (910)
1143

>  <Formula> (910)
C10H10N2O2S

>  <MolWeight> (910)
222.2636

>  <Cat> (910)
S2926

>  <Name> (910)
TDZD-8

>  <Synonyms> (910)
NP 01139

>  <Target> (910)
COVID-19,GSK-3

>  <Form> (910)
free base

>  <CAS> (910)
327036-89-5

>  <URL> (910)
http://selleckchem.com/products/tdzd-8.html

$$$$
Melatonin.cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.0927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    2.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    4.6735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5989    1.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258    2.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9626    1.2758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2894    1.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3262    0.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5795    3.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (911)
1144

>  <Formula> (911)
C13H16N2O2

>  <MolWeight> (911)
232.27834

>  <Cat> (911)
S1204

>  <Name> (911)
Melatonin (NSC 113928)

>  <Synonyms> (911)
NSC 56423, N-Acetyl-5-methoxytryptamine,NSC 113928,MT

>  <Target> (911)
Apoptosis related,ATF/CREB & c-Fos/c-Jun,Autophagy,COX,Mitophagy,MT Receptor

>  <Form> (911)
free base

>  <CAS> (911)
73-31-4

>  <URL> (911)
http://selleckchem.com/products/Melatonin.html

$$$$
Felbamate.cdx
csChFnd80/02212513432D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (912)
1145

>  <Formula> (912)
C11H14N2O4

>  <MolWeight> (912)
238.23986

>  <Cat> (912)
S1330

>  <Name> (912)
Felbamate

>  <Synonyms> (912)
Felbatol, ADD-03055,W-554

>  <Target> (912)
NMDAR

>  <Form> (912)
free base

>  <CAS> (912)
25451-15-4

>  <URL> (912)
http://selleckchem.com/products/Felbamate.html

$$$$
Fluvoxamine maleate.cdx
csChFnd80/02212513432D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    1.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926    2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    4.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720    4.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    3.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.7046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190    5.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713    4.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6612    5.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0135    5.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566    6.6713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466    7.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2989    7.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2888    8.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6411    7.9265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    6.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3558    6.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3457    7.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6513    4.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8679    5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8679    6.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0846    4.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6513    3.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8637    2.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8637    1.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0804    3.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (913)
1146

>  <Formula> (913)
C19H25F3N2O6

>  <MolWeight> (913)
434.4068096

>  <Cat> (913)
S1336

>  <Name> (913)
Fluvoxamine (DU-23000) maleate

>  <Synonyms> (913)
MK-264,DU-23000 maleate

>  <Target> (913)
Serotonin Transporter

>  <Form> (913)
Maleate

>  <CAS> (913)
61718-82-9

>  <URL> (913)
http://selleckchem.com/products/Fluvoxamine-maleate.html

$$$$
Oxcarbazepine.cdx
csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.2370    2.4097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    2.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    5.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    3.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1484    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8942    3.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891    5.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    1.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  4 16  2  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (914)
1147

>  <Formula> (914)
C15H12N2O2

>  <MolWeight> (914)
252.26798

>  <Cat> (914)
S1391

>  <Name> (914)
Oxcarbazepine

>  <Synonyms> (914)
GP47680

>  <Target> (914)
Sodium Channel

>  <Form> (914)
free base

>  <CAS> (914)
28721-07-5

>  <URL> (914)
http://selleckchem.com/products/Oxcarbazepine.html

$$$$
H-89.cdx
csChFnd80/02212513432D

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.2082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.5082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    3.3034    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.1681    3.0529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7681    3.0529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (915)
1148

>  <Formula> (915)
C20H22BrCl2N3O2S

>  <MolWeight> (915)
519.28258

>  <Cat> (915)
S1582

>  <Name> (915)
H 89 2HCl

>  <Synonyms> (915)
N/A

>  <Target> (915)
Autophagy,PKA,PKG,S6 Kinase

>  <Form> (915)
Dihydrochloride

>  <CAS> (915)
130964-39-5

>  <URL> (915)
http://selleckchem.com/products/H-89-dihydrochloride.html

$$$$
NAQUIVAL (trichlormethiazide).cdx
csChFnd80/02212513432D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.5914    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2287    1.3976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412    3.4976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2287    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0209    2.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2388    0.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6494    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8576    3.4976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (916)
1149

>  <Formula> (916)
C8H8Cl3N3O4S2

>  <MolWeight> (916)
380.65582

>  <Cat> (916)
S1667

>  <Name> (916)
Trichlormethiazide

>  <Synonyms> (916)
N/A

>  <Target> (916)
Others

>  <Form> (916)
free base

>  <CAS> (916)
133-67-5

>  <URL> (916)
http://selleckchem.com/products/Trichlormethiazide(Achletin).html

$$$$
PROFENAL (suprofen).cdx
csChFnd80/02212513432D

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    2.0694    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
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M  END
>  <Mol_ID> (917)
1150

>  <Formula> (917)
C14H12O3S

>  <MolWeight> (917)
260.30828

>  <Cat> (917)
S1761

>  <Name> (917)
Suprofen

>  <Synonyms> (917)
TN-762

>  <Target> (917)
COX

>  <Form> (917)
free base

>  <CAS> (917)
40828-46-4

>  <URL> (917)
http://selleckchem.com/products/Suprofen(Profenal).html

$$$$
Pranlukast.cdx
csChFnd80/02212513432D

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  1  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  2  0  0  0  0
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 23 24  1  0  0  0  0
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 25 19  1  0  0  0  0
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 30 31  1  0  0  0  0
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 36 31  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (918)
1151

>  <Formula> (918)
C27H23N5O4

>  <MolWeight> (918)
481.50262

>  <Cat> (918)
S1829

>  <Name> (918)
Pranlukast

>  <Synonyms> (918)
ONO-1078,ono-rs-411

>  <Target> (918)
Immunology & Inflammation related

>  <Form> (918)
free base

>  <CAS> (918)
103177-37-3

>  <URL> (918)
http://selleckchem.com/products/pranlukast.html

$$$$
Oxfendazole.cdx
csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6331    1.3951    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8199    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5175    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9126    4.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6102    5.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  2  0  0  0  0
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 14  2  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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M  END
>  <Mol_ID> (919)
1152

>  <Formula> (919)
C15H13N3O3S

>  <MolWeight> (919)
315.34702

>  <Cat> (919)
S1830

>  <Name> (919)
Oxfendazole

>  <Synonyms> (919)
RS-8858,Fenbendazole sulfoxide

>  <Target> (919)
Parasite

>  <Form> (919)
free base

>  <CAS> (919)
53716-50-0

>  <URL> (919)
http://selleckchem.com/products/oxfendazole.html

$$$$
Tizanidine hydrochloride.cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.2115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (920)
1153

>  <Formula> (920)
C9H9Cl2N5S

>  <MolWeight> (920)
290.17226

>  <Cat> (920)
S1437

>  <Name> (920)
Tizanidine HCl

>  <Synonyms> (920)
DS 103-282

>  <Target> (920)
Adrenergic Receptor

>  <Form> (920)
Hydrochloride

>  <CAS> (920)
64461-82-1

>  <URL> (920)
http://selleckchem.com/products/Tizanidine-hydrochloride.html

$$$$
Linezolid.cdx
csChFnd80/02212513432D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9404    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  2  0  0  0  0
M  END
>  <Mol_ID> (921)
1155

>  <Formula> (921)
C23H23N7O5

>  <MolWeight> (921)
477.47262

>  <Cat> (921)
S1497

>  <Name> (921)
Pralatrexate (NSC 754230)

>  <Synonyms> (921)
NSC 754230

>  <Target> (921)
Apoptosis related,DHFR

>  <Form> (921)
free base

>  <CAS> (921)
146464-95-1

>  <URL> (921)
http://selleckchem.com/products/Pralatrexate(Folotyn).html

$$$$
Roxatidine acetate hydrochloride.cdx
csChFnd80/02212513432D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    3.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    1.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7742    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 25  2  0  0  0  0
M  END
>  <Mol_ID> (922)
1158

>  <Formula> (922)
C19H29ClN2O4

>  <MolWeight> (922)
384.89756

>  <Cat> (922)
S1880

>  <Name> (922)
Roxatidine Acetate HCl

>  <Synonyms> (922)
HOE 760

>  <Target> (922)
Histamine Receptor

>  <Form> (922)
Hydrochloride

>  <CAS> (922)
93793-83-0

>  <URL> (922)
http://selleckchem.com/products/roxatidine-acetate-hcl.html

$$$$
MICROSUL (sulfamethizole).cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410    2.2257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7777    4.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    4.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (923)
1160

>  <Formula> (923)
C9H10N4O2S2

>  <MolWeight> (923)
270.3313

>  <Cat> (923)
S1957

>  <Name> (923)
Sulfamethizole

>  <Synonyms> (923)
N/A

>  <Target> (923)
Bacterial

>  <Form> (923)
free base

>  <CAS> (923)
144-82-1

>  <URL> (923)
http://selleckchem.com/products/Sulfamethizole(Proklar).html

$$$$
MYDRIACYL (tropicamide).cdx
csChFnd80/02212513432D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (924)
1161

>  <Formula> (924)
C17H20N2O2

>  <MolWeight> (924)
284.3529

>  <Cat> (924)
S1913

>  <Name> (924)
Tropicamide

>  <Synonyms> (924)
Ro 1-7683

>  <Target> (924)
AChR

>  <Form> (924)
free base

>  <CAS> (924)
1508-75-4

>  <URL> (924)
http://selleckchem.com/products/tropicamide.html

$$$$
Rebamipide.cdx
csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 12 20  2  0  0  0  0
  1 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25  1  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (925)
1169

>  <Formula> (925)
C19H15ClN2O4

>  <MolWeight> (925)
370.7864

>  <Cat> (925)
S2032

>  <Name> (925)
Rebamipide

>  <Synonyms> (925)
OPC-12759,Proamipide

>  <Target> (925)
CCK receptor

>  <Form> (925)
free base

>  <CAS> (925)
90098-04-7

>  <URL> (925)
http://selleckchem.com/products/rebamipide.html

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/02212513432D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
  5 13  1  1  0  0  0
 10 14  1  1  0  0  0
  9 15  1  1  0  0  0
 14 16  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 17  1  0  0  0  0
 24 28  2  0  0  0  0
 26 29  1  1  0  0  0
 20 30  1  1  0  0  0
 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (926)
1171

>  <Formula> (926)
C24H36O5

>  <MolWeight> (926)
404.53964

>  <Cat> (926)
S2061

>  <Name> (926)
Lovastatin (MK-803)

>  <Synonyms> (926)
Mevinolin,Mevacor

>  <Target> (926)
Autophagy,HMG-CoA Reductase

>  <Form> (926)
free base

>  <CAS> (926)
75330-75-5

>  <URL> (926)
http://selleckchem.com/products/lovastatin-mevacor.html

$$$$
Balofloxacin.cdx
csChFnd80/02212513432D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.6076    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4051    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  1  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  2  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (927)
1173

>  <Formula> (927)
C20H24FN3O4

>  <MolWeight> (927)
389.4206632

>  <Cat> (927)
S2064

>  <Name> (927)
Balofloxacin

>  <Synonyms> (927)
Q-35,Q-roxin

>  <Target> (927)
Topoisomerase

>  <Form> (927)
free base

>  <CAS> (927)
127294-70-6

>  <URL> (927)
http://selleckchem.com/products/balofloxacin.html

$$$$
Lafutidine.cdx
csChFnd80/02212513432D

 30 32  0  0  0  0  0  0  0  0999 V2000
   13.0940    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    1.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5189    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5189    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8816    8.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8816    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8858    1.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6775    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6775    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    4.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    4.4761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    4.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    2.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.7761    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.2157    4.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
>  <Mol_ID> (928)
1174

>  <Formula> (928)
C22H29N3O4S

>  <MolWeight> (928)
431.54836

>  <Cat> (928)
S2065

>  <Name> (928)
Lafutidine

>  <Synonyms> (928)
FRG-8813

>  <Target> (928)
Histamine Receptor

>  <Form> (928)
free base

>  <CAS> (928)
118288-08-7

>  <URL> (928)
http://selleckchem.com/products/lafutidine.html

$$$$
Argatroban.cdx
csChFnd80/02212513432D

 36 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4618    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0949    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2536    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6784    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912    7.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 19  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 28 31  1  0  0  0  0
 16 32  1  1  0  0  0
 14 33  1  6  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
  8 36  1  6  0  0  0
M  END
>  <Mol_ID> (929)
1176

>  <Formula> (929)
C23H36N6O5S

>  <MolWeight> (929)
508.63414

>  <Cat> (929)
S2069

>  <Name> (929)
Argatroban (MCI-9038)

>  <Synonyms> (929)
MCI-9038

>  <Target> (929)
Thrombin

>  <Form> (929)
free base

>  <CAS> (929)
74863-84-6

>  <URL> (929)
http://selleckchem.com/products/argatroban.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/02212513432D

 83 88  0  0  0  0  0  0  0  0999 V2000
   19.4186    4.8013    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   18.7029    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7909    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5719    9.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6598    9.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4408   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5288   12.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3098   13.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3978   14.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1788   15.8163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.7048   13.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8358   11.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9668    9.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3506    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5881    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4692    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7762    5.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8489    8.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (930)
1179

>  <Formula> (930)
C66H68CaF2N4O10

>  <MolWeight> (930)
1155.3417264

>  <Cat> (930)
S2077

>  <Name> (930)
Atorvastatin Calcium

>  <Synonyms> (930)
N/A

>  <Target> (930)
Apoptosis related,Autophagy,HMG-CoA Reductase

>  <Form> (930)
Calcium

>  <CAS> (930)
134523-03-8

>  <URL> (930)
http://selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Famotidine.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (931)
1180

>  <Formula> (931)
C8H15N7O2S3

>  <MolWeight> (931)
337.4454

>  <Cat> (931)
S2078

>  <Name> (931)
Famotidine

>  <Synonyms> (931)
MK208

>  <Target> (931)
Histamine Receptor

>  <Form> (931)
free base

>  <CAS> (931)
76824-35-6

>  <URL> (931)
http://selleckchem.com/products/famotidine-pepcid.html

$$$$
Cleviprex.cdx
csChFnd80/02212513432D

 30 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (932)
1182

>  <Formula> (932)
C21H23Cl2NO6

>  <MolWeight> (932)
456.31642

>  <Cat> (932)
S2080

>  <Name> (932)
Clevidipine Butyrate

>  <Synonyms> (932)
Cleviprex

>  <Target> (932)
Calcium Channel

>  <Form> (932)
free base

>  <CAS> (932)
167221-71-8

>  <URL> (932)
http://selleckchem.com/products/cleviprex-clevidipine.html

$$$$
Adiphenine hydrochloride.cdx
csChFnd80/02212513432D

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    2.4165    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.2146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  3 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (933)
1183

>  <Formula> (933)
C20H26ClNO2

>  <MolWeight> (933)
347.87894

>  <Cat> (933)
S2082

>  <Name> (933)
Adiphenine HCl

>  <Synonyms> (933)
NSC 129224

>  <Target> (933)
AChR

>  <Form> (933)
HCl

>  <CAS> (933)
50-42-0

>  <URL> (933)
http://selleckchem.com/products/adiphenine-hcl.html

$$$$
Rivastigmine tartrate.cdx
csChFnd80/02212513432D

 28 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.8244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7079    3.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1883    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4050    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6174    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8299    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0423    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2547    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0423    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4050    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6174    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8299    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
M  END
>  <Mol_ID> (934)
1184

>  <Formula> (934)
C18H28N2O8

>  <MolWeight> (934)
400.42352

>  <Cat> (934)
S2087

>  <Name> (934)
Rivastigmine Tartrate

>  <Synonyms> (934)
ENA 713

>  <Target> (934)
AChR

>  <Form> (934)
Tartrate

>  <CAS> (934)
129101-54-8

>  <URL> (934)
http://selleckchem.com/products/rivastigmine-tartrate-exelon.html

$$$$
Dexmedetomidine hydrochloride.cdx
csChFnd80/02212513432D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.6364    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    5.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    2.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.5254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2157    3.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.6177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  9 15  1  6  0  0  0
M  END
>  <Mol_ID> (935)
1185

>  <Formula> (935)
C13H17ClN2

>  <MolWeight> (935)
236.74048

>  <Cat> (935)
S2090

>  <Name> (935)
Dexmedetomidine HCl

>  <Synonyms> (935)
(+)-Medetomidine Hydrochloride

>  <Target> (935)
Adrenergic Receptor

>  <Form> (935)
HCl

>  <CAS> (935)
145108-58-3

>  <URL> (935)
http://selleckchem.com/products/dexmedetomidine-hcl-precedex.html

$$$$
Bexarotene.cdx
csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   10.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   10.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  4  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
  5 22  1  0  0  0  0
 13 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (936)
1187

>  <Formula> (936)
C24H28O2

>  <MolWeight> (936)
348.47792

>  <Cat> (936)
S2098

>  <Name> (936)
Bexarotene (LGD1069)

>  <Synonyms> (936)
Targretin

>  <Target> (936)
Retinoid Receptor

>  <Form> (936)
free base

>  <CAS> (936)
153559-49-0

>  <URL> (936)
http://selleckchem.com/products/bexarotene.html

$$$$
Temocapril hydrochloride.cdx
csChFnd80/02212513432D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    4.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6227    3.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9606    4.3612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4720    5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7720    6.8768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3877    7.0855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3614    6.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4148    2.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9095    3.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2696    3.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6809    4.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2186    2.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5579    8.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7704    7.3295    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8108    8.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2413    9.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8490    9.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7285    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 10  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 20 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  2  0  0  0  0
M  END
>  <Mol_ID> (937)
1188

>  <Formula> (937)
C23H29ClN2O5S2

>  <MolWeight> (937)
513.06976

>  <Cat> (937)
S2099

>  <Name> (937)
Temocapril HCl

>  <Synonyms> (937)
CS-622 HCl

>  <Target> (937)
ACE,RAAS

>  <Form> (937)
Hydrochloride

>  <CAS> (937)
110221-44-8

>  <URL> (937)
http://selleckchem.com/products/temocapril-hcl.html

$$$$
Gabexate mesylate.cdx
csChFnd80/02212513432D

 28 27  0  0  0  0  0  0  0  0999 V2000
   10.9161    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    5.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    6.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    6.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (938)
1189

>  <Formula> (938)
C17H27N3O7S

>  <MolWeight> (938)
417.47718

>  <Cat> (938)
S2101

>  <Name> (938)
Gabexate Mesylate

>  <Synonyms> (938)
FOY

>  <Target> (938)
Serine Protease

>  <Form> (938)
Mesylate

>  <CAS> (938)
56974-61-9

>  <URL> (938)
http://selleckchem.com/products/gabexate-mesylate.html

$$$$
Rasagiline mesylate.cdx
csChFnd80/02212513432D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3456    6.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    1.7646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4291    1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    3.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    0.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (939)
1190

>  <Formula> (939)
C13H17NO3S

>  <MolWeight> (939)
267.34398

>  <Cat> (939)
S2102

>  <Name> (939)
Rasagiline Mesylate

>  <Synonyms> (939)
TVP-1012,(R)-AGN1135 mesylate,TVP1012 mesylate

>  <Target> (939)
MAO

>  <Form> (939)
Mesylate

>  <CAS> (939)
161735-79-1

>  <URL> (939)
http://selleckchem.com/products/rasagiline-mesylate.html

$$$$
Flunixin meglumine.cdx
csChFnd80/02212513432D

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.5000    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   11.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    9.1933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876   10.5933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000   11.1057    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1377    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 12 21  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
>  <Mol_ID> (940)
1191

>  <Formula> (940)
C21H28F3N3O7

>  <MolWeight> (940)
491.4581296

>  <Cat> (940)
S2108

>  <Name> (940)
Flunixin Meglumin

>  <Synonyms> (940)
Banamine

>  <Target> (940)
COX

>  <Form> (940)
Meglumin

>  <CAS> (940)
42461-84-7

>  <URL> (940)
http://selleckchem.com/products/flunixin-meglumin.html

$$$$
Dronedarone hydrochloride.cdx
csChFnd80/02212513432D

 40 41  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    1.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1165    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    4.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    1.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3009    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7009    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    4.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    5.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    5.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    5.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    7.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    7.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6430    7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8513    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0595    7.7442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2677    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0595    9.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2719    9.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4844    9.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6926    9.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4759    7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6842    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8924    7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7637    2.1394    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (941)
1192

>  <Formula> (941)
C31H45ClN2O5S

>  <MolWeight> (941)
593.2174

>  <Cat> (941)
S2114

>  <Name> (941)
Dronedarone HCl

>  <Synonyms> (941)
SR33589

>  <Target> (941)
Calcium Channel,Potassium Channel,Sodium Channel

>  <Form> (941)
HCl

>  <CAS> (941)
141625-93-6

>  <URL> (941)
http://selleckchem.com/products/dronedarone-hcl-multaq.html

$$$$

csChFnd80/02212513432D

 60 59  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.8979    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.8979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (942)
1194

>  <Formula> (942)
C44H76N4O10S2

>  <MolWeight> (942)
885.22504

>  <Cat> (942)
S2118

>  <Name> (942)
Ibutilide Fumarate

>  <Synonyms> (942)
U-70226E,Corvert Fumarate

>  <Target> (942)
Sodium Channel

>  <Form> (942)
Fumarate

>  <CAS> (942)
122647-32-9

>  <URL> (942)
http://selleckchem.com/products/ibutilide-fumarate.html

$$$$
LORELCO (probucol).cdx
csChFnd80/02212513432D

 35 36  0  0  0  0  0  0  0  0999 V2000
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   10.5626    7.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9114    7.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  6  1  1  0  0  0  0
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  7 10  1  0  0  0  0
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 23 18  1  0  0  0  0
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 29 30  1  0  0  0  0
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 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
>  <Mol_ID> (943)
1195

>  <Formula> (943)
C31H48O2S2

>  <MolWeight> (943)
516.84162

>  <Cat> (943)
S2119

>  <Name> (943)
Probucol

>  <Synonyms> (943)
DH-581

>  <Target> (943)
LDL

>  <Form> (943)
free base

>  <CAS> (943)
23288-49-5

>  <URL> (943)
http://selleckchem.com/products/probucol.html

$$$$
CAPEX (fluocinolone acetonide).cdx
csChFnd80/02212513432D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.7124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    5.8451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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 16 19  1  0  0  0  0
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 21 17  1  0  0  0  0
  5 22  1  1  0  0  0
 14 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
 12 26  1  1  0  0  0
 17 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 35  2  0  0  0  0
  7 36  1  0  0  0  0
M  END
>  <Mol_ID> (944)
1198

>  <Formula> (944)
C24H30F2O6

>  <MolWeight> (944)
452.4882064

>  <Cat> (944)
S2470

>  <Name> (944)
Fluocinolone Acetonide

>  <Synonyms> (944)
Flucort-N

>  <Target> (944)
Glucocorticoid Receptor

>  <Form> (944)
free base

>  <CAS> (944)
67-73-2

>  <URL> (944)
http://selleckchem.com/products/Fluocinolone-acetonide(Flucort-N).html

$$$$
Phenoxybenzamine hydrochloride.cdx
csChFnd80/02212513432D

 22 22  0  0  0  0  0  0  0  0999 V2000
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    3.6331    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    6.9660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (945)
1199

>  <Formula> (945)
C18H23Cl2NO

>  <MolWeight> (945)
340.28732

>  <Cat> (945)
S2499

>  <Name> (945)
Phenoxybenzamine HCl

>  <Synonyms> (945)
NSC 37448, NCI-c01661

>  <Target> (945)
Adrenergic Receptor

>  <Form> (945)
HCl

>  <CAS> (945)
63-92-3

>  <URL> (945)
http://selleckchem.com/products/Phenoxybenzamine-hydrochloride.html

$$$$
Tenoxicam.cdx
csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6288    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    3.7451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 14  1  0  0  0  0
M  END
>  <Mol_ID> (946)
1202

>  <Formula> (946)
C13H11N3O4S2

>  <MolWeight> (946)
337.37414

>  <Cat> (946)
S2512

>  <Name> (946)
Tenoxicam

>  <Synonyms> (946)
Ro-12-0068

>  <Target> (946)
Immunology & Inflammation related

>  <Form> (946)
free base

>  <CAS> (946)
59804-37-4

>  <URL> (946)
http://selleckchem.com/products/Tenoxicam(Mobiflex).html

$$$$
Xylometazoline hydrochloride.cdx
csChFnd80/02212513432D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5410    4.0621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4929    3.0990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
M  END
>  <Mol_ID> (947)
1204

>  <Formula> (947)
C16H25ClN2

>  <MolWeight> (947)
280.8361

>  <Cat> (947)
S2576

>  <Name> (947)
Xylometazoline HCl

>  <Synonyms> (947)
N/A

>  <Target> (947)
Adrenergic Receptor

>  <Form> (947)
HCl

>  <CAS> (947)
1218-35-5

>  <URL> (947)
http://selleckchem.com/products/xylometazoline-hcl.html

$$$$
Clevudine.cdx
csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9509    6.5186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    7.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 12 17  1  6  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (948)
1207

>  <Formula> (948)
C10H13FN2O5

>  <MolWeight> (948)
260.2190232

>  <Cat> (948)
S3001

>  <Name> (948)
Clevudine

>  <Synonyms> (948)
Levovir,L-FMAU

>  <Target> (948)
DNA/RNA Synthesis

>  <Form> (948)
free base

>  <CAS> (948)
163252-36-6

>  <URL> (948)
http://selleckchem.com/products/clevudine-levovir.html

$$$$
Zaltoprofen.cdx
csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    0.8452    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6765    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090    5.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (949)
1208

>  <Formula> (949)
C17H14O3S

>  <MolWeight> (949)
298.35626

>  <Cat> (949)
S3008

>  <Name> (949)
Zaltoprofen

>  <Synonyms> (949)
CN100,Soleton

>  <Target> (949)
COX

>  <Form> (949)
free base

>  <CAS> (949)
74711-43-6

>  <URL> (949)
http://selleckchem.com/products/zaltoprofen.html

$$$$
Pazopanib.cdx
csChFnd80/02212513432D

 31 34  0  0  0  0  0  0  0  0999 V2000
   14.4663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4663    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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 12 13  1  0  0  0  0
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M  END
>  <Mol_ID> (950)
1209

>  <Formula> (950)
C21H23N7O2S

>  <MolWeight> (950)
437.51802

>  <Cat> (950)
S3012

>  <Name> (950)
Pazopanib

>  <Synonyms> (950)
GW786034

>  <Target> (950)
Autophagy,Cathepsin B,c-Kit,CSF-1R,Cysteine Protease,FGFR,PDGFR,VEGFR

>  <Form> (950)
Free Base

>  <CAS> (950)
444731-52-6

>  <URL> (950)
http://selleckchem.com/products/pazopanib.html

$$$$
amoxicillin.cdx
csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.6744    4.1963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6744    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0744    2.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0744    4.1963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4058    2.3636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2287    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4058    4.6289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4412    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4412    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9034    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2016    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    5.1828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0744    5.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6844    1.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    5.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    3.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    6.3910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1951    6.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    7.5992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    7.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    7.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    6.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    5.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  1  0  0  0
  4 14  1  6  0  0  0
  2 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (951)
1210

>  <Formula> (951)
C16H19N3O5S

>  <MolWeight> (951)
365.40416

>  <Cat> (951)
S3015

>  <Name> (951)
Amoxicillin

>  <Synonyms> (951)
Amoxycillin

>  <Target> (951)
Antibiotics,Bacterial

>  <Form> (951)
Free Base

>  <CAS> (951)
26787-78-0

>  <URL> (951)
http://selleckchem.com/products/amoxicillin-amoxycillin.html

$$$$
aspirin.cdx
csChFnd80/02212513432D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (952)
1211

>  <Formula> (952)
C9H8O4

>  <MolWeight> (952)
180.15742

>  <Cat> (952)
S3017

>  <Name> (952)
Aspirin (NSC 27223)

>  <Synonyms> (952)
Acetylsalicylic acid, ASA

>  <Target> (952)
Autophagy,COX,Mitophagy

>  <Form> (952)
free base

>  <CAS> (952)
50-78-2

>  <URL> (952)
http://selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
Niflumic acid.cdx
csChFnd80/02212513432D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876    4.3373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    2.9373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (953)
1212

>  <Formula> (953)
C13H9F3N2O2

>  <MolWeight> (953)
282.2179696

>  <Cat> (953)
S3018

>  <Name> (953)
Niflumic acid

>  <Synonyms> (953)
Nifluril

>  <Target> (953)
COX,GABA Receptor

>  <Form> (953)
free base

>  <CAS> (953)
4394-00-7

>  <URL> (953)
http://selleckchem.com/products/niflumic-acid.html

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/02212513432D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8867    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6577    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0271    2.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7271    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7903    4.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 31 21  1  1  0  0  0
M  END
>  <Mol_ID> (954)
1213

>  <Formula> (954)
C25H35N3O6S

>  <MolWeight> (954)
505.6269

>  <Cat> (954)
S1639

>  <Name> (954)
Amprenavir (VX-478)

>  <Synonyms> (954)
141W94, VX-478, KVX-478

>  <Target> (954)
HIV Protease

>  <Form> (954)
free base

>  <CAS> (954)
161814-49-9

>  <URL> (954)
http://selleckchem.com/products/Amprenavir-(Agenerase).html

$$$$
Proparacaine hydrochloride.cdx
csChFnd80/02212513432D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    5.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2707    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (955)
1215

>  <Formula> (955)
C16H27ClN2O3

>  <MolWeight> (955)
330.85018

>  <Cat> (955)
S1828

>  <Name> (955)
Proparacaine HCl

>  <Synonyms> (955)
Proxymetacaine Hydrochloride

>  <Target> (955)
Sodium Channel

>  <Form> (955)
Hydrochloride

>  <CAS> (955)
5875-06-9

>  <URL> (955)
http://selleckchem.com/products/proparacaine-hcl.html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/02212513432D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    8.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    8.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (956)
1216

>  <Formula> (956)
C18H14N4O5S

>  <MolWeight> (956)
398.39256

>  <Cat> (956)
S1576

>  <Name> (956)
Sulfasalazine (NSC 667219)

>  <Synonyms> (956)
Azulfidine, Salazopyrin, Sulphasalazine, NSC 667219

>  <Target> (956)
Apoptosis related,Autophagy,COX,Ferroptosis,Immunology & Inflammation related,NF-¦ÊB,TGF-beta/Smad

>  <Form> (956)
free base

>  <CAS> (956)
599-79-1

>  <URL> (956)
http://selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$
LY 2484595.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (957)
1217

>  <Formula> (957)
C31H36F6N6O2

>  <MolWeight> (957)
638.6469592

>  <Cat> (957)
S2925

>  <Name> (957)
Evacetrapib (LY2484595)

>  <Synonyms> (957)
N/A

>  <Target> (957)
CETP

>  <Form> (957)
free base

>  <CAS> (957)
1186486-62-3

>  <URL> (957)
http://selleckchem.com/products/evacetrapib-ly2484595.html

$$$$
Apoptosis Activator II.cdx
csChFnd80/02212513432D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (958)
1219

>  <Formula> (958)
C15H9Cl2NO2

>  <MolWeight> (958)
306.14346

>  <Cat> (958)
S2927

>  <Name> (958)
Apoptosis Activator 2

>  <Synonyms> (958)
N/A

>  <Target> (958)
Caspase

>  <Form> (958)
free base

>  <CAS> (958)
79183-19-0

>  <URL> (958)
http://selleckchem.com/products/apoptosis-activator-2.html

$$$$
GNF-2.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (959)
1220

>  <Formula> (959)
C18H13F3N4O2

>  <MolWeight> (959)
374.3166296

>  <Cat> (959)
S2899

>  <Name> (959)
GNF-2

>  <Synonyms> (959)
N/A

>  <Target> (959)
Bcr-Abl

>  <Form> (959)
free base

>  <CAS> (959)
778270-11-4

>  <URL> (959)
http://selleckchem.com/products/gnf-2.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/02212513432D

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    5.9744    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1728    3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3852    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    2.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (960)
1221

>  <Formula> (960)
C16H19BrN2OS

>  <MolWeight> (960)
367.30386

>  <Cat> (960)
S2929

>  <Name> (960)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (960)
Pifithrin-¦Á hydrobromide

>  <Target> (960)
AhR,Autophagy,p53

>  <Form> (960)
HBr

>  <CAS> (960)
63208-82-2

>  <URL> (960)
http://selleckchem.com/products/pifithrin-alpha.html

$$$$
CGS-21680 hydrochloride.cdx
csChFnd80/02212513432D

 37 39  0  0  0  0  0  0  0  0999 V2000
    7.6095   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6095    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0344    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0344   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2780   10.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2780    8.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219   12.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2780    7.2601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0656    7.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0252    7.0233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    7.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4550    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0302    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 14 35  1  6  0  0  0
 15 36  1  6  0  0  0
M  END
>  <Mol_ID> (961)
1223

>  <Formula> (961)
C23H30ClN7O6

>  <MolWeight> (961)
535.9806

>  <Cat> (961)
S2153

>  <Name> (961)
CGS 21680 HCl

>  <Synonyms> (961)
N/A

>  <Target> (961)
Adenosine Receptor

>  <Form> (961)
Hydrochloride

>  <CAS> (961)
124431-80-7

>  <URL> (961)
http://selleckchem.com/products/CGS-21680-hydrochloride.html

$$$$

csChFnd80/02212513432D

 31 33  0  0  0  0  0  0  0  0999 V2000
    5.1497    8.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597    7.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221    5.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8744    5.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8643    6.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020    7.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4885    8.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8408    8.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307    9.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4684   10.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161   11.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1261   10.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2019    7.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3208    6.0672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5356    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0299    3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2318    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (962)
1225

>  <Formula> (962)
C22H23ClKN6O

>  <MolWeight> (962)
462.00892

>  <Cat> (962)
S1359

>  <Name> (962)
Losartan Potassium (DuP 753)

>  <Synonyms> (962)
MK 954,DuP 753

>  <Target> (962)
Angiotensin Receptor

>  <Form> (962)
Potassium salt

>  <CAS> (962)
124750-99-8

>  <URL> (962)
http://selleckchem.com/products/losartan-potassium.html

$$$$
ZAGAM (sparfloxacin).cdx
csChFnd80/02212513432D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    6.2903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  1  8  1  6  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 21 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (963)
1226

>  <Formula> (963)
C19H22F2N4O3

>  <MolWeight> (963)
392.3997864

>  <Cat> (963)
S1884

>  <Name> (963)
Sparfloxacin

>  <Synonyms> (963)
AT-4140, CI-978, PD 131501,Zagam

>  <Target> (963)
Antibiotics,Bacterial

>  <Form> (963)
free base

>  <CAS> (963)
110871-86-8

>  <URL> (963)
http://selleckchem.com/products/sparfloxacin.html

$$$$
Tolnaftate.cdx
csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 12  5  1  0  0  0  0
 10 13  1  0  0  0  0
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  1 17  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  1  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (964)
1227

>  <Formula> (964)
C19H17NOS

>  <MolWeight> (964)
307.40938

>  <Cat> (964)
S2058

>  <Name> (964)
Tolnaftate

>  <Synonyms> (964)
N/A

>  <Target> (964)
Fungal

>  <Form> (964)
free base

>  <CAS> (964)
2398-96-1

>  <URL> (964)
http://selleckchem.com/products/tolnaftate.html

$$$$
Ozagrel hydrochloride.cdx
csChFnd80/02212513432D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    4.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    6.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6524    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (965)
1228

>  <Formula> (965)
C13H13ClN2O2

>  <MolWeight> (965)
264.70752

>  <Cat> (965)
S2067

>  <Name> (965)
Ozagrel HCl

>  <Synonyms> (965)
OKY-046 HCl

>  <Target> (965)
P450 (e.g. CYP17),Prostaglandin Receptor

>  <Form> (965)
HCl

>  <CAS> (965)
78712-43-3

>  <URL> (965)
http://selleckchem.com/products/ozagrel-hydrochloride.html

$$$$
OSI-906.cdx
csChFnd80/02212513432D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.3092    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    6.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1589    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1589    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3671    6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671    4.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5796    4.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5194    1.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
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 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
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 20 21  2  0  0  0  0
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 22 23  2  0  0  0  0
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 25 19  1  0  0  0  0
 22 26  1  0  0  0  0
 27 20  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 27  1  0  0  0  0
 29 31  1  1  0  0  0
 29 32  1  6  0  0  0
M  END
>  <Mol_ID> (966)
1230

>  <Formula> (966)
C26H23N5O

>  <MolWeight> (966)
421.49372

>  <Cat> (966)
S1091

>  <Name> (966)
Linsitinib (OSI-906)

>  <Synonyms> (966)
N/A

>  <Target> (966)
IGF-1R

>  <Form> (966)
free base

>  <CAS> (966)
867160-71-2

>  <URL> (966)
http://selleckchem.com/products/OSI-906.html

$$$$
aicar.cdx
csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.8045    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2045    1.1326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0404    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0274    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2339    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  3  7  1  1  0  0  0
  1  8  1  6  0  0  0
  2  9  1  6  0  0  0
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 14  7  1  0  0  0  0
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M  END
>  <Mol_ID> (967)
1231

>  <Formula> (967)
C9H14N4O5

>  <MolWeight> (967)
258.23126

>  <Cat> (967)
S1802

>  <Name> (967)
AICAR (Acadesine)

>  <Synonyms> (967)
NSC105823, AICA Riboside

>  <Target> (967)
AMPK,Mitophagy

>  <Form> (967)
free base

>  <CAS> (967)
2627-69-2

>  <URL> (967)
http://selleckchem.com/products/Acadesine.html

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/02212513432D

 54 58  0  0  0  0  0  0  0  0999 V2000
    3.4707    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 19 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
  8 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 49  1  0  0  0  0
M  END
>  <Mol_ID> (968)
1232

>  <Formula> (968)
C40H53N7O5S2

>  <MolWeight> (968)
776.02272

>  <Cat> (968)
S2900

>  <Name> (968)
Cobicistat (GS-9350)

>  <Synonyms> (968)
N/A

>  <Target> (968)
P450 (e.g. CYP17)

>  <Form> (968)
free base

>  <CAS> (968)
1004316-88-4

>  <URL> (968)
http://selleckchem.com/products/cobicistat-gs-9350.html

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/02212513432D

 46 49  0  0  0  0  0  0  0  0999 V2000
    4.8413    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3653    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5735    4.0076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8057    7.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0181    8.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2264    7.5633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2264    6.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4346    8.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5975    8.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8057    6.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4346    9.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6428    7.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 24  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 38 43  2  0  0  0  0
 38 44  1  0  0  0  0
 42 45  2  0  0  0  0
 42 46  1  0  0  0  0
M  END
>  <Mol_ID> (969)
1234

>  <Formula> (969)
C32H30FN3O10

>  <MolWeight> (969)
635.5931032

>  <Cat> (969)
S4001

>  <Name> (969)
Cabozantinib malate

>  <Synonyms> (969)
XL184

>  <Target> (969)
Apoptosis related,Axl,c-Kit,c-Met,c-RET,FLT3,VEGFR

>  <Form> (969)
Malate

>  <CAS> (969)
1140909-48-3

>  <URL> (969)
http://selleckchem.com/products/cabozantinib-malate.html

$$$$
PF-04708671.cdx
csChFnd80/02212513432D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.7302   10.5244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    9.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    8.5723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    2.1287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    2.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    4.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    4.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104    6.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    7.0266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767    6.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3862    8.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7961    9.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1858    9.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8703   10.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549   12.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7677   12.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2703   10.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6703   10.8589    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2703   12.2670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2703    9.4670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  1  2  1  0  0  0  0
  3 20  1  0  0  0  0
 19  1  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18  2  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (970)
1235

>  <Formula> (970)
C19H21F3N6

>  <MolWeight> (970)
390.4054496

>  <Cat> (970)
S2163

>  <Name> (970)
PF-4708671

>  <Synonyms> (970)
N/A

>  <Target> (970)
Autophagy,S6 Kinase

>  <Form> (970)
free base

>  <CAS> (970)
1255517-76-0

>  <URL> (970)
http://selleckchem.com/products/pf-4708671.html

$$$$
PF-04981517.cdx
csChFnd80/02212513432D

 34 39  0  0  0  0  0  0  0  0999 V2000
    6.0251    5.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967    3.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4263    2.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842    3.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8244    2.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6423    3.5714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4818    6.7261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804    5.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7737    5.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9122    8.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9373    6.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8915    4.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2264    7.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1806    5.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  8  1  2  0  0  0  0
  9  7  1  0  0  0  0
 10 11  2  0  0  0  0
 11  1  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 14  7  1  0  0  0  0
 17 15  1  6  0  0  0
 16  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20  9  1  0  0  0  0
 21 20  1  0  0  0  0
 22 18  2  0  0  0  0
 23 18  1  0  0  0  0
 24  6  1  0  0  0  0
 25 23  2  0  0  0  0
 26 22  1  0  0  0  0
 27 25  1  0  0  0  0
 28 12  1  0  0  0  0
 29 15  1  0  0  0  0
 30 15  1  0  0  0  0
 31 27  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 32  1  0  0  0  0
 12 10  1  0  0  0  0
  6  5  1  0  0  0  0
 27 26  2  0  0  0  0
 19 14  2  0  0  0  0
 21 17  1  0  0  0  0
 34 33  1  0  0  0  0
M  END
>  <Mol_ID> (971)
1236

>  <Formula> (971)
C26H32N8

>  <MolWeight> (971)
456.58588

>  <Cat> (971)
S2921

>  <Name> (971)
PF-4981517

>  <Synonyms> (971)
CYP3cide, PF-04981517

>  <Target> (971)
P450 (e.g. CYP17)

>  <Form> (971)
free base

>  <CAS> (971)
1390637-82-7

>  <URL> (971)
http://selleckchem.com/products/pf-4981517.html

$$$$
PF-04171426.cdx
csChFnd80/02212513432D

 23 24  0  0  0  0  0  0  0  0999 V2000
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    2.3452    2.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4576    2.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925    5.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585    1.1469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    3.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (972)
1237

>  <Formula> (972)
C15H24N4O4

>  <MolWeight> (972)
324.37546

>  <Cat> (972)
S2224

>  <Name> (972)
UK 383367

>  <Synonyms> (972)
N/A

>  <Target> (972)
Procollagen C Proteinase

>  <Form> (972)
free base

>  <CAS> (972)
348622-88-8

>  <URL> (972)
http://selleckchem.com/products/UK-383367.html

$$$$
PF-05208749.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (973)
1238

>  <Formula> (973)
C30H35ClN2O3

>  <MolWeight> (973)
507.0635

>  <Cat> (973)
S2128

>  <Name> (973)
Bazedoxifene (WAY-140424) HCl

>  <Synonyms> (973)
TSE-424

>  <Target> (973)
Estrogen/progestogen Receptor

>  <Form> (973)
Hydrochloride

>  <CAS> (973)
198480-56-7

>  <URL> (973)
http://selleckchem.com/products/bazedoxifene-hcl.html

$$$$
PF-06405761.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (974)
1239

>  <Formula> (974)
C16H17N3O4S

>  <MolWeight> (974)
347.38888

>  <Cat> (974)
S1216

>  <Name> (974)
PFI-1 (PF-6405761)

>  <Synonyms> (974)
N/A

>  <Target> (974)
Epigenetic Reader Domain

>  <Form> (974)
free base

>  <CAS> (974)
1403764-72-6

>  <URL> (974)
http://selleckchem.com/products/pfl-1.html

$$$$
acebutolol hydrochloride.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (975)
1241

>  <Formula> (975)
C18H29ClN2O4

>  <MolWeight> (975)
372.88686

>  <Cat> (975)
S4010

>  <Name> (975)
Acebutolol HCl

>  <Synonyms> (975)
N/A

>  <Target> (975)
Adrenergic Receptor

>  <Form> (975)
Hydrochloride

>  <CAS> (975)
34381-68-5

>  <URL> (975)
http://selleckchem.com/products/acebutolol-hcl.html

$$$$
Ampiroxicam.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (976)
1242

>  <Formula> (976)
C20H21N3O7S

>  <MolWeight> (976)
447.46164

>  <Cat> (976)
S4011

>  <Name> (976)
Ampiroxicam

>  <Synonyms> (976)
CP 65703

>  <Target> (976)
COX

>  <Form> (976)
free base

>  <CAS> (976)
99464-64-9

>  <URL> (976)
http://selleckchem.com/products/ampiroxicam.html

$$$$
Lithocholic acid.cdx
csChFnd80/02212513432D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (977)
1243

>  <Formula> (977)
C24H40O3

>  <MolWeight> (977)
376.5726

>  <Cat> (977)
S4003

>  <Name> (977)
Lithocholic acid

>  <Synonyms> (977)
N/A

>  <Target> (977)
FXR

>  <Form> (977)
free base

>  <CAS> (977)
434-13-9

>  <URL> (977)
http://selleckchem.com/products/lithocholic-acid.html

$$$$
Mirabegron.cdx
csChFnd80/02212513432D

 28 30  0  0  0  0  0  0  0  0999 V2000
   18.4898    2.3834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (978)
1244

>  <Formula> (978)
C21H24N4O2S

>  <MolWeight> (978)
396.50586

>  <Cat> (978)
S4009

>  <Name> (978)
Mirabegron

>  <Synonyms> (978)
YM 178

>  <Target> (978)
Adrenergic Receptor

>  <Form> (978)
free base

>  <CAS> (978)
223673-61-8

>  <URL> (978)
http://selleckchem.com/products/mirabegron-ym178.html

$$$$
Allylthiourea.cdx
csChFnd80/02212513432D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (979)
1245

>  <Formula> (979)
C4H8N2S

>  <MolWeight> (979)
116.18472

>  <Cat> (979)
S4017

>  <Name> (979)
Allylthiourea

>  <Synonyms> (979)
N/A

>  <Target> (979)
ROS

>  <Form> (979)
free base

>  <CAS> (979)
109-57-9

>  <URL> (979)
http://selleckchem.com/products/allylthiourea.html

$$$$
Hyoscyamine (L).cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (980)
1246

>  <Formula> (980)
C17H23NO3

>  <MolWeight> (980)
289.36942

>  <Cat> (980)
S4014

>  <Name> (980)
Hyoscyamine

>  <Synonyms> (980)
Daturine

>  <Target> (980)
AChR

>  <Form> (980)
free base

>  <CAS> (980)
101-31-5

>  <URL> (980)
http://selleckchem.com/products/hyoscyamine-daturine.html

$$$$
Avanafil.cdx
csChFnd80/02212513432D

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 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (981)
1247

>  <Formula> (981)
C23H26ClN7O3

>  <MolWeight> (981)
483.95064

>  <Cat> (981)
S4019

>  <Name> (981)
Avanafil

>  <Synonyms> (981)
N/A

>  <Target> (981)
PDE

>  <Form> (981)
free base

>  <CAS> (981)
330784-47-9

>  <URL> (981)
http://selleckchem.com/products/avanafil.html

$$$$
BENEMID (probenecid).cdx
csChFnd80/02212513432D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0411    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (982)
1248

>  <Formula> (982)
C13H19NO4S

>  <MolWeight> (982)
285.35926

>  <Cat> (982)
S4022

>  <Name> (982)
Probenecid

>  <Synonyms> (982)
Benemid

>  <Target> (982)
Taste Receptor,TRP Channel

>  <Form> (982)
free base

>  <CAS> (982)
57-66-9

>  <URL> (982)
http://selleckchem.com/products/probenecid-benemid.html

$$$$
procaine hydrochloride.cdx
csChFnd80/02212513432D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.2838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (983)
1249

>  <Formula> (983)
C13H21ClN2O2

>  <MolWeight> (983)
272.77104

>  <Cat> (983)
S4023

>  <Name> (983)
Procaine HCl

>  <Synonyms> (983)
Novocaine HCl

>  <Target> (983)
AChR,NMDAR,Sodium Channel

>  <Form> (983)
HCl

>  <CAS> (983)
51-05-8

>  <URL> (983)
http://selleckchem.com/products/procaine-novocaine-hcl.html

$$$$
sennoside B.cdx
csChFnd80/02212513432D

 62 69  0  0  0  0  0  0  0  0999 V2000
    7.2780   10.4953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2780    9.0953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0634   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780   13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6437    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9217   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7070    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    9.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   15.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3416    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267   10.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1267   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   16.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6437    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.8952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3416   15.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1267   17.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7070   17.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2144    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.1267   18.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
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  6 14  1  0  0  0  0
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  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 15  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  1  0  0  0  0
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 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
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 14 24  2  0  0  0  0
 15 25  2  0  0  0  0
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 28 38  2  0  0  0  0
 39 29  1  1  0  0  0
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 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 42 45  1  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  6  0  0  0
 45 50  1  0  0  0  0
 46 51  1  0  0  0  0
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 47 53  1  0  0  0  0
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 50 57  1  6  0  0  0
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 51 56  1  0  0  0  0
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 54 60  1  0  0  0  0
 56 61  1  1  0  0  0
 57 62  1  0  0  0  0
M  END
>  <Mol_ID> (984)
1250

>  <Formula> (984)
C42H38O20

>  <MolWeight> (984)
862.73912

>  <Cat> (984)
S4018

>  <Name> (984)
Sennoside B

>  <Synonyms> (984)
N/A

>  <Target> (984)
PDGFR

>  <Form> (984)
Free Base

>  <CAS> (984)
128-57-4

>  <URL> (984)
http://selleckchem.com/products/sennoside-b.html

$$$$
JNK-IN-8.cdx
csChFnd80/02212513432D

 38 41  0  0  0  0  0  0  0  0999 V2000
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (985)
1253

>  <Formula> (985)
C29H29N7O2

>  <MolWeight> (985)
507.58626

>  <Cat> (985)
S4901

>  <Name> (985)
JNK-IN-8

>  <Synonyms> (985)
JNK Inhibitor XVI

>  <Target> (985)
JNK

>  <Form> (985)
free base

>  <CAS> (985)
1410880-22-6

>  <URL> (985)
http://selleckchem.com/products/jnk-in-8.html

$$$$
methazolamide.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (986)
1254

>  <Formula> (986)
C5H8N4O3S2

>  <MolWeight> (986)
236.27202

>  <Cat> (986)
S4039

>  <Name> (986)
Methazolamide

>  <Synonyms> (986)
CL 8490

>  <Target> (986)
Carbonic Anhydrase

>  <Form> (986)
free base

>  <CAS> (986)
554-57-4

>  <URL> (986)
http://selleckchem.com/products/methazolamide.html

$$$$
QNZ.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (987)
1255

>  <Formula> (987)
C22H20N4O

>  <MolWeight> (987)
356.4204

>  <Cat> (987)
S4902

>  <Name> (987)
QNZ (EVP4593)

>  <Synonyms> (987)
N/A

>  <Target> (987)
NF-¦ÊB,TNF-alpha

>  <Form> (987)
free base

>  <CAS> (987)
545380-34-5

>  <URL> (987)
http://selleckchem.com/products/qnz-evp4593.html

$$$$
SC-514.cdx
csChFnd80/02212513432D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (988)
1256

>  <Formula> (988)
C9H8N2OS2

>  <MolWeight> (988)
224.30262

>  <Cat> (988)
S4907

>  <Name> (988)
SC-514

>  <Synonyms> (988)
GK 01140

>  <Target> (988)
I¦ÊB/IKK

>  <Form> (988)
free base

>  <CAS> (988)
354812-17-2

>  <URL> (988)
http://selleckchem.com/products/sc-514.html

$$$$
SN-38.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (989)
1257

>  <Formula> (989)
C22H20N2O5

>  <MolWeight> (989)
392.4046

>  <Cat> (989)
S4908

>  <Name> (989)
SN-38

>  <Synonyms> (989)
NK012

>  <Target> (989)
ADC Cytotoxin,Autophagy,Topoisomerase

>  <Form> (989)
free base

>  <CAS> (989)
86639-52-3

>  <URL> (989)
http://selleckchem.com/products/sn-38.html

$$$$
JZL184.cdx
csChFnd80/02212513432D

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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 15 17  2  0  0  0  0
 10 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 25 29  2  0  0  0  0
 24 26  2  0  0  0  0
 10 27  1  0  0  0  0
  4 10  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 30 35  2  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 33 36  1  0  0  0  0
  9 30  1  0  0  0  0
M  END
>  <Mol_ID> (990)
1258

>  <Formula> (990)
C27H24N2O9

>  <MolWeight> (990)
520.48746

>  <Cat> (990)
S4904

>  <Name> (990)
JZL184

>  <Synonyms> (990)
N/A

>  <Target> (990)
Lipase

>  <Form> (990)
free base

>  <CAS> (990)
1101854-58-3

>  <URL> (990)
http://selleckchem.com/products/jzl184.html

$$$$
Nabumetone.cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (991)
1259

>  <Formula> (991)
C15H16O2

>  <MolWeight> (991)
228.28634

>  <Cat> (991)
S4051

>  <Name> (991)
Nabumetone

>  <Synonyms> (991)
BRL-14777

>  <Target> (991)
COX

>  <Form> (991)
free base

>  <CAS> (991)
42924-53-8

>  <URL> (991)
http://selleckchem.com/products/nabumetone.html

$$$$
sertraline hydrochloride.cdx
csChFnd80/02212513432D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4331    7.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    8.4048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6579    9.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    8.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    7.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    5.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    3.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332    1.3906    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463    5.0489    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  3  8  1  1  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  2  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <Mol_ID> (992)
1260

>  <Formula> (992)
C17H18Cl3N

>  <MolWeight> (992)
342.69052

>  <Cat> (992)
S4053

>  <Name> (992)
Sertraline HCl

>  <Synonyms> (992)
CP-51974-1 HCl

>  <Target> (992)
5-HT Receptor,Serotonin Transporter

>  <Form> (992)
HCl

>  <CAS> (992)
79559-97-0

>  <URL> (992)
http://selleckchem.com/products/sertraline-hcl.html

$$$$
Nafcillin sodium monohydrate.cdx
csChFnd80/02212513432D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    3.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    5.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216    2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2620    3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    5.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8901    6.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    5.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2901    6.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216    5.1621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4445    6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216    7.4273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6570    6.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3813    5.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0542    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711    4.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    7.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1175    9.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4237    9.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8563   10.3814    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    1.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  5 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 12  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  1  0  0  0
 19 27  1  1  0  0  0
 18 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (993)
1265

>  <Formula> (993)
C21H23N2NaO6S

>  <MolWeight> (993)
454.47189

>  <Cat> (993)
S4042

>  <Name> (993)
Nafcillin Sodium

>  <Synonyms> (993)
CL 8491

>  <Target> (993)
¦Â-lactamase

>  <Form> (993)
sodium Salt

>  <CAS> (993)
7177-50-6

>  <URL> (993)
http://selleckchem.com/products/nafcillin-sodium.html

$$$$
norethindrone.cdx
csChFnd80/02212513432D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2768    2.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2768    4.1994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0626    2.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6110    2.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6110    4.6321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0626    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    5.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    2.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0626    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4326    3.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4186    6.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8212    5.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8526    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290    7.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    1.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0117    3.2037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    1.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    3.0814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  6  0  0  0
  5 12  1  1  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  6  0  0  0
  9 15  1  0  0  0  0
 11 16  3  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  1  0  0  0
 15 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (994)
1266

>  <Formula> (994)
C20H26O2

>  <MolWeight> (994)
298.41924

>  <Cat> (994)
S4040

>  <Name> (994)
Norethindrone

>  <Synonyms> (994)
Norethisterone

>  <Target> (994)
Others,0

>  <Form> (994)
free base

>  <CAS> (994)
68-22-4

>  <URL> (994)
http://selleckchem.com/products/norethindrone-norethisterone.html

$$$$
olsalazine sodium.cdx
csChFnd80/02212513432D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.0951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    3.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    2.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    0.0627    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4854    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.9040    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7879    6.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    2.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.1056    4.9583    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (995)
1267

>  <Formula> (995)
C14H8N2Na2O6

>  <MolWeight> (995)
346.20266

>  <Cat> (995)
S4041

>  <Name> (995)
Olsalazine Sodium

>  <Synonyms> (995)
N/A

>  <Target> (995)
Anti-infection

>  <Form> (995)
Disodium Salt

>  <CAS> (995)
6054-98-4

>  <URL> (995)
http://selleckchem.com/products/olsalazine-sodium.html

$$$$
Diphemanil methylsulfate.cdx
csChFnd80/02212513432D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.3913    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.0286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434    6.0237    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    5.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    7.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344    5.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    7.0137    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  CFW   0 B_NG_STER 2
M  END
>  <Mol_ID> (996)
1271

>  <Formula> (996)
C21H27NO4S

>  <MolWeight> (996)
389.50838

>  <Cat> (996)
S4034

>  <Name> (996)
Diphemanil Methylsulfate

>  <Synonyms> (996)
N/A

>  <Target> (996)
AChR

>  <Form> (996)
Methylsulfate

>  <CAS> (996)
62-97-5

>  <URL> (996)
http://selleckchem.com/products/diphemanil-methylsulfate.html

$$$$
Doxapram HCl.cdx
csChFnd80/02212513432D

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.2658    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    2.8126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.4960    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1963    3.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    5.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6533    4.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313    6.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577    5.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    4.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1333    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    6.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    4.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    5.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    7.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313    7.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    6.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7366    5.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3114    7.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    7.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8693    6.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4439    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313    8.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7230    7.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312    8.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    1.5313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  1  2  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
 13  3  1  0  0  0  0
 10  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15  6  1  0  0  0  0
 18  8  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 21  9  1  0  0  0  0
 12 10  1  0  0  0  0
 11 17  1  0  0  0  0
 16 11  1  0  0  0  0
 22 13  1  0  0  0  0
 17 14  1  0  0  0  0
 16 15  1  0  0  0  0
 26 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
 28 23  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
M  END
>  <Mol_ID> (997)
1272

>  <Formula> (997)
C24H33ClN2O3

>  <MolWeight> (997)
432.98342

>  <Cat> (997)
S4037

>  <Name> (997)
Doxapram HCl

>  <Synonyms> (997)
N/A

>  <Target> (997)
Potassium Channel

>  <Form> (997)
HCl

>  <CAS> (997)
7081-53-0

>  <URL> (997)
http://selleckchem.com/products/doxapram-hcl.html

$$$$
Desvenlafaxine.cdx
csChFnd80/02212513432D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.5464    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335    1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8201    2.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9266    3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    2.7796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1567    1.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    4.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    4.8714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (998)
1273

>  <Formula> (998)
C16H25NO2

>  <MolWeight> (998)
263.3752

>  <Cat> (998)
S4113

>  <Name> (998)
Desvenlafaxine

>  <Synonyms> (998)
WY 45233  Succinate

>  <Target> (998)
Adrenergic Receptor,Serotonin Transporter

>  <Form> (998)
Free Base

>  <CAS> (998)
93413-62-8

>  <URL> (998)
http://selleckchem.com/products/desvenlafaxine.html

$$$$
Estradiol benzoate.cdx
csChFnd80/02212513432D

 31 35  0  0  0  0  0  0  0  0999 V2000
    6.0513    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8999    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    4.1924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6893    4.8934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1141    4.8913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1153    6.2913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9035    6.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    6.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4452    4.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2691    5.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4472    6.7228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8795    8.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2629    7.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    5.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1141    3.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6893    3.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    2.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 11 21  1  6  0  0  0
 10 22  1  6  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 25  1  0  0  0  0
M  END
>  <Mol_ID> (999)
1276

>  <Formula> (999)
C25H28O3

>  <MolWeight> (999)
376.48802

>  <Cat> (999)
S4110

>  <Name> (999)
Estradiol Benzoate

>  <Synonyms> (999)
¦Â-Estradiol 3-benzoate

>  <Target> (999)
Estrogen/progestogen Receptor

>  <Form> (999)
free base

>  <CAS> (999)
50-50-0

>  <URL> (999)
http://selleckchem.com/products/estradiol-benzoate.html

$$$$
Aminosalicylate sodium.cdx
csChFnd80/02212513432D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.2103    2.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4227    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6955    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,000)
1277

>  <Formula> (1,000)
C7H6NNaO3

>  <MolWeight> (1,000)
175.11721

>  <Cat> (1,000)
S4073

>  <Name> (1,000)
Sodium 4-Aminosalicylate

>  <Synonyms> (1,000)
N/A

>  <Target> (1,000)
NF-¦ÊB

>  <Form> (1,000)
Sodium Salt

>  <CAS> (1,000)
6018-19-5

>  <URL> (1,000)
http://selleckchem.com/products/aminosalicylate-sodium.html

$$$$

csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.7018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8506    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7355    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    7.9305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3369    8.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,001)
1278

>  <Formula> (1,001)
C16H14N2O3S

>  <MolWeight> (1,001)
314.35896

>  <Cat> (1,001)
S4049

>  <Name> (1,001)
Valdecoxib

>  <Synonyms> (1,001)
N/A

>  <Target> (1,001)
COX

>  <Form> (1,001)
free base

>  <CAS> (1,001)
181695-72-7

>  <URL> (1,001)
http://selleckchem.com/products/valdecoxib.html

$$$$
Bisacodyl.cdx
csChFnd80/02212513432D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    6.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    6.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  8 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,002)
1279

>  <Formula> (1,002)
C22H19NO4

>  <MolWeight> (1,002)
361.39056

>  <Cat> (1,002)
S4047

>  <Name> (1,002)
Bisacodyl

>  <Synonyms> (1,002)
N/A

>  <Target> (1,002)
Others

>  <Form> (1,002)
free base

>  <CAS> (1,002)
603-50-9

>  <URL> (1,002)
http://selleckchem.com/products/bisacodyl.html

$$$$
Decamethonium bromide.cdx
csChFnd80/02212513432D

 20 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.7725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7617    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6493    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4491    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    2.9164    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   14.4259    0.2090    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,003)
1281

>  <Formula> (1,003)
C16H38Br2N2

>  <MolWeight> (1,003)
418.29432

>  <Cat> (1,003)
S4072

>  <Name> (1,003)
Decamethonium Bromide

>  <Synonyms> (1,003)
N/A

>  <Target> (1,003)
AChR

>  <Form> (1,003)
Bromide

>  <CAS> (1,003)
541-22-0

>  <URL> (1,003)
http://selleckchem.com/products/decamethonium-bromide.html

$$$$
Estradiol cypionate.cdx
csChFnd80/02212513432D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2060    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8433    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2682    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2682    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0558    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5997    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4226    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2686    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3831    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7442    7.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3696    5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    7.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3853    7.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3121    8.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9598    9.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1973    8.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
  2 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,004)
1282

>  <Formula> (1,004)
C26H36O3

>  <MolWeight> (1,004)
396.56224

>  <Cat> (1,004)
S4046

>  <Name> (1,004)
Estradiol Cypionate

>  <Synonyms> (1,004)
N/A

>  <Target> (1,004)
Estrogen/progestogen Receptor

>  <Form> (1,004)
free base

>  <CAS> (1,004)
313-06-4

>  <URL> (1,004)
http://selleckchem.com/products/estradiol-cypionate.html

$$$$
Griseofulvin.cdx
csChFnd80/02212513432D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1485    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    1.5827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0957    1.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1485    5.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4534    5.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222    6.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9981    0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1909    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
  9 20  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  1  0  0  0
 12 24  2  0  0  0  0
  8  9  1  1  0  0  0
  8  7  1  6  0  0  0
M  END
>  <Mol_ID> (1,005)
1283

>  <Formula> (1,005)
C17H17ClO6

>  <MolWeight> (1,005)
352.76628

>  <Cat> (1,005)
S4071

>  <Name> (1,005)
Griseofulvin

>  <Synonyms> (1,005)
N/A

>  <Target> (1,005)
Microtubule Associated

>  <Form> (1,005)
free base

>  <CAS> (1,005)
126-07-8

>  <URL> (1,005)
http://selleckchem.com/products/griseofulvin.html

$$$$
Guanidine HCl.cdx
csChFnd80/02212513432D

  5  3  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    1.6976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
M  END
>  <Mol_ID> (1,006)
1284

>  <Formula> (1,006)
CH6ClN3

>  <MolWeight> (1,006)
95.53144

>  <Cat> (1,006)
S4070

>  <Name> (1,006)
Guanidine HCl

>  <Synonyms> (1,006)
Aminoformamidine HCl

>  <Target> (1,006)
Others

>  <Form> (1,006)
Hydrochloride

>  <CAS> (1,006)
50-01-1

>  <URL> (1,006)
http://selleckchem.com/products/guanidine-aminoformamidine-hcl.html

$$$$
Mefenamic acid.cdx
csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,007)
1285

>  <Formula> (1,007)
C15H15NO2

>  <MolWeight> (1,007)
241.2851

>  <Cat> (1,007)
S4078

>  <Name> (1,007)
Mefenamic Acid

>  <Synonyms> (1,007)
CI 473, CN-35355

>  <Target> (1,007)
COX

>  <Form> (1,007)
free base

>  <CAS> (1,007)
61-68-7

>  <URL> (1,007)
http://selleckchem.com/products/mefenamic-acid.html

$$$$
Pirarubicin.cdx
csChFnd80/02212513432D

 47 52  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   10.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   11.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   12.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
  2 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 19  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 21 39  1  1  0  0  0
 17 40  1  6  0  0  0
 26 41  1  0  0  0  0
 23 42  1  0  0  0  0
 30 43  2  0  0  0  0
 27 44  2  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 11 47  1  1  0  0  0
M  END
>  <Mol_ID> (1,008)
1287

>  <Formula> (1,008)
C32H37NO12

>  <MolWeight> (1,008)
627.63568

>  <Cat> (1,008)
S1393

>  <Name> (1,008)
Pirarubicin (NSC-333054)

>  <Synonyms> (1,008)
NSC-333054,THP

>  <Target> (1,008)
Antineoplastic and Immunosuppressive Antibiotics,Topoisomerase

>  <Form> (1,008)
free base

>  <CAS> (1,008)
72496-41-4

>  <URL> (1,008)
http://selleckchem.com/products/Pirarubicin.html

$$$$
Guanabenz acetate.cdx
csChFnd80/02212513432D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    6.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.7805    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.6780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6458    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,009)
1290

>  <Formula> (1,009)
C10H12Cl2N4O2

>  <MolWeight> (1,009)
291.13388

>  <Cat> (1,009)
S4065

>  <Name> (1,009)
Guanabenz Acetate

>  <Synonyms> (1,009)
WY-8678 Acetate

>  <Target> (1,009)
Adrenergic Receptor

>  <Form> (1,009)
Acetate

>  <CAS> (1,009)
23256-50-0

>  <URL> (1,009)
http://selleckchem.com/products/guanabenz-wy-8678-acetate.html

$$$$
OCUSULF-10 (sulfacetamide sodium).cdx
csChFnd80/02212513432D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.4330    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    7.2620    3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,010)
1292

>  <Formula> (1,010)
C8H9N2NaO3S

>  <MolWeight> (1,010)
236.22343

>  <Cat> (1,010)
S4081

>  <Name> (1,010)
Sulfacetamide Sodium

>  <Synonyms> (1,010)
N/A

>  <Target> (1,010)
Anti-infection,Autophagy

>  <Form> (1,010)
Sodium Salt

>  <CAS> (1,010)
127-56-0

>  <URL> (1,010)
http://selleckchem.com/products/sulfacetamide-sodium.html

$$$$
Ticagrelor.cdx
csChFnd80/02212513432D

 36 40  0  0  0  0  0  0  0  0999 V2000
    9.4255    7.7525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7865    6.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0283    7.8423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5741    5.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3193    8.8300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5112    6.5413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    4.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400    5.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8854    3.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2569    4.2119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8501    4.2119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9582   10.2108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5603    5.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400    4.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7164    8.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4478    3.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1707   10.9108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6324    3.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2335   10.0413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3083    3.6967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6719   10.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2457   12.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5900   10.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9222    8.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3083    2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5799    9.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9322    9.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0958    1.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0958    0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  1  0  0  0
  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  6  4  1  0  0  0  0
 12  5  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
  9  7  2  0  0  0  0
 14  8  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  1  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 11 18  1  6  0  0  0
 13 11  1  0  0  0  0
 17 12  1  0  0  0  0
 12 26  1  6  0  0  0
 24 14  1  0  0  0  0
 19 15  1  0  0  0  0
 17 27  1  6  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 23 18  1  0  0  0  0
 19 29  1  1  0  0  0
 21 20  1  0  0  0  0
 28 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 25  1  0  0  0  0
 30 22  1  0  0  0  0
 25 23  2  0  0  0  0
 32 24  1  0  0  0  0
 33 29  1  0  0  0  0
 31 34  1  0  0  0  0
 35 32  1  0  0  0  0
 34 33  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,011)
1293

>  <Formula> (1,011)
C23H28F2N6O4S

>  <MolWeight> (1,011)
522.5680264

>  <Cat> (1,011)
S4079

>  <Name> (1,011)
Ticagrelor

>  <Synonyms> (1,011)
AZD 6140, AR-C 126532XX

>  <Target> (1,011)
P2 Receptor

>  <Form> (1,011)
free base

>  <CAS> (1,011)
274693-27-5

>  <URL> (1,011)
http://selleckchem.com/products/ticagrelor.html

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  0  0  0  0
  5 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,012)
1294

>  <Formula> (1,012)
C12H11N7

>  <MolWeight> (1,012)
253.26264

>  <Cat> (1,012)
S4080

>  <Name> (1,012)
Triamterene

>  <Synonyms> (1,012)
SKF8542

>  <Target> (1,012)
Sodium Channel

>  <Form> (1,012)
free base

>  <CAS> (1,012)
396-01-0

>  <URL> (1,012)
http://selleckchem.com/products/triamterene.html

$$$$
Ethambutol Hydrochloride.cdx
csChFnd80/02212513432D

 16 13  0  0  0  0  0  0  0  0999 V2000
    2.4461    2.7512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6800    2.0405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    2.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    4.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    2.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    4.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424    2.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589    2.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7710    2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9875    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7536    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    5.7963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    5.7963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,013)
1295

>  <Formula> (1,013)
C10H26Cl2N2O2

>  <MolWeight> (1,013)
277.23164

>  <Cat> (1,013)
S4004

>  <Name> (1,013)
Ethambutol 2HCl

>  <Synonyms> (1,013)
CL40881

>  <Target> (1,013)
Bacterial

>  <Form> (1,013)
Dihydrochloride

>  <CAS> (1,013)
1070-11-7

>  <URL> (1,013)
http://selleckchem.com/products/ethambutol-hcl.html

$$$$
EQUIPIN (homatropine methylbromide).cdx
csChFnd80/02212513432D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.7009    5.9029    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.3028    2.5486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    3.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    3.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3028    5.3125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1668    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3129    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    4.8513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    1.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7039    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9164    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1288    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1288    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9164    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7039    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  6  0  0  0
  9 13  1  6  0  0  0
  2 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,014)
1296

>  <Formula> (1,014)
C17H24BrNO3

>  <MolWeight> (1,014)
370.28136

>  <Cat> (1,014)
S4024

>  <Name> (1,014)
Homatropine Methylbromide

>  <Synonyms> (1,014)
N/A

>  <Target> (1,014)
AChR

>  <Form> (1,014)
quaternary-N bromide salt

>  <CAS> (1,014)
80-49-9

>  <URL> (1,014)
http://selleckchem.com/products/homatropine-methylbromide.html

$$$$
Homatropine bromide.cdx
csChFnd80/02212513432D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.7119    3.0029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3224    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    2.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231    2.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.7635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2961    3.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1326    3.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941    6.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    4.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    2.3004    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1326    4.3959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    7.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    2.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    0.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7692    2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5607    4.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9868    2.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7770    5.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9927    4.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    5.6545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    2.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  6  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,015)
1297

>  <Formula> (1,015)
C16H22BrNO3

>  <MolWeight> (1,015)
356.25478

>  <Cat> (1,015)
S4025

>  <Name> (1,015)
Homatropine Bromide

>  <Synonyms> (1,015)
N/A

>  <Target> (1,015)
AChR

>  <Form> (1,015)
quaternary-N bromide salt

>  <CAS> (1,015)
51-56-9

>  <URL> (1,015)
http://selleckchem.com/products/homatropine-bromide.html

$$$$
Hydroxyzine dihydrochloride.cdx
csChFnd80/02212513432D

 28 28  0  0  0  0  0  0  0  0999 V2000
    8.9060    4.2083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1182    4.9082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9060    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3211    4.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1114    6.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6940    6.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1181    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5217    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349    7.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588    4.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1123    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6792    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5412    6.3023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591    6.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9044    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7534    7.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    7.0015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.9688    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1795    6.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3925    6.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6044    6.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8168    6.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7545   21.3583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   21.3583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,016)
1298

>  <Formula> (1,016)
C21H29Cl3N2O2

>  <MolWeight> (1,016)
447.82616

>  <Cat> (1,016)
S4026

>  <Name> (1,016)
Hydroxyzine 2HCl

>  <Synonyms> (1,016)
N/A

>  <Target> (1,016)
Histamine Receptor

>  <Form> (1,016)
dihydrochloride

>  <CAS> (1,016)
2192-20-3

>  <URL> (1,016)
http://selleckchem.com/products/hydroxyzine-2hcl.html

$$$$
Histamine dihydrochloride.cdx
csChFnd80/02212513432D

 10  8  0  0  0  0  0  0  0  0999 V2000
    5.9466    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,017)
1301

>  <Formula> (1,017)
C5H11Cl2N3

>  <MolWeight> (1,017)
184.06694

>  <Cat> (1,017)
S4118

>  <Name> (1,017)
Histamine 2HCl

>  <Synonyms> (1,017)
Ceplene

>  <Target> (1,017)
Histamine Receptor

>  <Form> (1,017)
Dihydrochloride

>  <CAS> (1,017)
56-92-8

>  <URL> (1,017)
http://selleckchem.com/products/histamine-2hcl.html

$$$$
Levodropropizine.cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  1  0  0  0
M  END
>  <Mol_ID> (1,018)
1302

>  <Formula> (1,018)
C13H20N2O2

>  <MolWeight> (1,018)
236.3101

>  <Cat> (1,018)
S4131

>  <Name> (1,018)
Levodropropizine

>  <Synonyms> (1,018)
(S)-(-)-Dropropizine,DF-526

>  <Target> (1,018)
Histamine Receptor

>  <Form> (1,018)
free base

>  <CAS> (1,018)
99291-25-5

>  <URL> (1,018)
http://selleckchem.com/products/levodropropizine.html

$$$$
Pefloxacin mesylate dihydrate.cdx
csChFnd80/02212513432D

 31 30  0  0  0  0  0  0  0  0999 V2000
    7.2652    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    6.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    6.1945    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    5.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    1.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    1.3734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248    1.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1676    1.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    2.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,019)
1303

>  <Formula> (1,019)
C18H28FN3O8S

>  <MolWeight> (1,019)
465.4936232

>  <Cat> (1,019)
S4119

>  <Name> (1,019)
Pefloxacin Mesylate Dihydrate

>  <Synonyms> (1,019)
1589 RB,Pefloxacinium mesylate dihydrate

>  <Target> (1,019)
Topoisomerase

>  <Form> (1,019)
Mesylate

>  <CAS> (1,019)
149676-40-4

>  <URL> (1,019)
http://selleckchem.com/products/pefloxacin-mesylate-dihydrate.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/02212513432D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  4  6  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,020)
1304

>  <Formula> (1,020)
C10H11NaO2

>  <MolWeight> (1,020)
186.18291

>  <Cat> (1,020)
S4125

>  <Name> (1,020)
Sodium Phenylbutyrate

>  <Synonyms> (1,020)
4-PBA, 4-Phenylbutyric acid, NaPB

>  <Target> (1,020)
HDAC

>  <Form> (1,020)
Sodium Salt

>  <CAS> (1,020)
1716-12-7

>  <URL> (1,020)
http://selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
Sulconazle Nitrate.cdx
csChFnd80/02212513432D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.2085    9.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    9.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    8.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    7.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5297    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6992    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1241    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 16 17  1  0  0  0  0
 21 24  1  0  0  0  0
  7 16  1  0  0  0  0
  5  6  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,021)
1305

>  <Formula> (1,021)
C18H16Cl3N3O3S

>  <MolWeight> (1,021)
460.76194

>  <Cat> (1,021)
S4120

>  <Name> (1,021)
Sulconazole Nitrate

>  <Synonyms> (1,021)
Exelderm,RS 44872

>  <Target> (1,021)
Fungal

>  <Form> (1,021)
Nitrate

>  <CAS> (1,021)
61318-91-0

>  <URL> (1,021)
http://selleckchem.com/products/sulconazole-nitrate.html

$$$$
Timolol Maleate.cdx
csChFnd80/02212513432D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.7927    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027    2.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.3974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233    0.9408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    3.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807    0.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    4.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5125    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    5.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5025    3.7612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7029    5.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8548    3.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1970    4.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5594    2.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3190    5.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5917    4.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    8.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264   10.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    8.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7512    8.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,022)
1307

>  <Formula> (1,022)
C17H28N4O7S

>  <MolWeight> (1,022)
432.49182

>  <Cat> (1,022)
S4123

>  <Name> (1,022)
Timolol Maleate

>  <Synonyms> (1,022)
MK-950,(S)-Timolol Maleate

>  <Target> (1,022)
Adrenergic Receptor

>  <Form> (1,022)
Maleate

>  <CAS> (1,022)
26921-17-5

>  <URL> (1,022)
http://selleckchem.com/products/timolol-maleate.html

$$$$
Tolazoline HCl.cdx
csChFnd80/02212513432D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4321    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    4.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    2.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293    2.2240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    4.1397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0368    3.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,023)
1308

>  <Formula> (1,023)
C10H13ClN2

>  <MolWeight> (1,023)
196.67662

>  <Cat> (1,023)
S4124

>  <Name> (1,023)
Tolazoline HCl

>  <Synonyms> (1,023)
Imidaline hydrochloride,NSC35110 hydrochloride

>  <Target> (1,023)
Adrenergic Receptor

>  <Form> (1,023)
Hydrochloride

>  <CAS> (1,023)
59-97-2

>  <URL> (1,023)
http://selleckchem.com/products/tolazoline-hcl.html

$$$$
Azithromycin dihydrate.cdx
csChFnd80/02212513432D

 54 54  0  0  0  0  0  0  0  0999 V2000
   13.1061    7.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1693    6.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904    6.3813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4904    6.3813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2114    6.9507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6924   11.9273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3924   10.7149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5387    9.3226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5598   12.7502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    7.9911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8301    9.3012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9883   10.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6883   11.9273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8210   12.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904   13.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292   14.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2543   11.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6177   10.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9922    5.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7540   10.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1120    4.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885    5.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904   14.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1019    3.6111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7396    2.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7295    1.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0818    1.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4442    2.9835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4542    3.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7965    3.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3212    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718    0.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5827    0.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139    1.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.9911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    7.2911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    7.9911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    9.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.0911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    9.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9765   10.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0497    8.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 10  5  1  0  0  0  0
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 15  9  1  0  0  0  0
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 30 31  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 30 27  1  6  0  0  0
 34 36  1  1  0  0  0
 32 37  1  1  0  0  0
 33 38  1  6  0  0  0
 32 39  1  6  0  0  0
 39 40  1  0  0  0  0
 10 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 47 42  1  0  0  0  0
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 44 49  1  1  0  0  0
 43 50  1  6  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END
>  <Mol_ID> (1,024)
1311

>  <Formula> (1,024)
C38H76N2O14

>  <MolWeight> (1,024)
785.01504

>  <Cat> (1,024)
S4147

>  <Name> (1,024)
Azithromycin Dihydrate

>  <Synonyms> (1,024)
CP-62993 dihydrate

>  <Target> (1,024)
Anti-infection

>  <Form> (1,024)
free base

>  <CAS> (1,024)
117772-70-0

>  <URL> (1,024)
http://selleckchem.com/products/azithromycin-dihydrate.html

$$$$
Amfenac Sodium£¨monohydrate£©.cdx
csChFnd80/02212513432D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    4.2009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776    1.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0755    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7434    5.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
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 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,025)
1315

>  <Formula> (1,025)
C15H14NNaO4

>  <MolWeight> (1,025)
295.26573

>  <Cat> (1,025)
S4149

>  <Name> (1,025)
Amfenac Sodium Monohydrate

>  <Synonyms> (1,025)
N/A

>  <Target> (1,025)
COX

>  <Form> (1,025)
free base

>  <CAS> (1,025)
61618-27-7

>  <URL> (1,025)
http://selleckchem.com/products/amfenac-sodium-monohydrate.html

$$$$
Benzydamine hydrochloride.cdx
csChFnd80/02212513432D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    5.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.7301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    7.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    9.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    9.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    8.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909   10.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542   11.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   10.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790    1.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1437    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    5.2864    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,026)
1316

>  <Formula> (1,026)
C19H24ClN3O

>  <MolWeight> (1,026)
345.86636

>  <Cat> (1,026)
S4165

>  <Name> (1,026)
Benzydamine HCl

>  <Synonyms> (1,026)
AF864

>  <Target> (1,026)
Immunology & Inflammation related

>  <Form> (1,026)
Hydrochloride

>  <CAS> (1,026)
132-69-4

>  <URL> (1,026)
http://selleckchem.com/products/benzydamine-hcl.html

$$$$
RIMADYL (carprofen).cdx
csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942    4.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    5.5621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865    4.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7400    6.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3476    6.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6969    5.2699    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  4  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,027)
1318

>  <Formula> (1,027)
C15H12ClNO2

>  <MolWeight> (1,027)
273.71428

>  <Cat> (1,027)
S4136

>  <Name> (1,027)
Carprofen

>  <Synonyms> (1,027)
N/A

>  <Target> (1,027)
COX

>  <Form> (1,027)
free base

>  <CAS> (1,027)
53716-49-7

>  <URL> (1,027)
http://selleckchem.com/products/carprofen.html

$$$$
Cetylpyridinium chloride.cdx
csChFnd80/02212513432D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.4179    2.1744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2349    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    2.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728    2.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8974    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6848    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4724    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    4.1464    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,028)
1319

>  <Formula> (1,028)
C21H38ClN

>  <MolWeight> (1,028)
339.98612

>  <Cat> (1,028)
S4172

>  <Name> (1,028)
Cetylpyridinium Chloride

>  <Synonyms> (1,028)
CPC

>  <Target> (1,028)
Anti-infection

>  <Form> (1,028)
Chloride

>  <CAS> (1,028)
123-03-5

>  <URL> (1,028)
http://selleckchem.com/products/cetylpyridinium-chloride.html

$$$$
Chlorpropamide.cdx
csChFnd80/02212513432D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582    1.5949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    4.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582    0.3824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0582    0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,029)
1320

>  <Formula> (1,029)
C10H13ClN2O3S

>  <MolWeight> (1,029)
276.73982

>  <Cat> (1,029)
S4166

>  <Name> (1,029)
Chlorpropamide

>  <Synonyms> (1,029)
N/A

>  <Target> (1,029)
ATPase

>  <Form> (1,029)
free base

>  <CAS> (1,029)
94-20-2

>  <URL> (1,029)
http://selleckchem.com/products/chlorpropamide.html

$$$$
Chlorquinaldol.cdx
csChFnd80/02212513432D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,030)
1321

>  <Formula> (1,030)
C10H7Cl2NO

>  <MolWeight> (1,030)
228.07468

>  <Cat> (1,030)
S4192

>  <Name> (1,030)
Chlorquinaldol

>  <Synonyms> (1,030)
Chloquinan

>  <Target> (1,030)
Anti-infection

>  <Form> (1,030)
free base

>  <CAS> (1,030)
72-80-0

>  <URL> (1,030)
http://selleckchem.com/products/chlorquinaldol.html

$$$$
Chlorzoxazone.cdx
csChFnd80/02212513432D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6210    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    2.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7803    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,031)
1322

>  <Formula> (1,031)
C7H4ClNO2

>  <MolWeight> (1,031)
169.56516

>  <Cat> (1,031)
S4155

>  <Name> (1,031)
Chlorzoxazone

>  <Synonyms> (1,031)
Chlorzoxazon,Paraflex

>  <Target> (1,031)
P450 (e.g. CYP17)

>  <Form> (1,031)
free base

>  <CAS> (1,031)
95-25-0

>  <URL> (1,031)
http://selleckchem.com/products/chlorzoxazone.html

$$$$
Choline Chloride.cdx
csChFnd80/02212513432D

  8  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    3.7853    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,032)
1323

>  <Formula> (1,032)
C5H14ClNO

>  <MolWeight> (1,032)
139.62376

>  <Cat> (1,032)
S4171

>  <Name> (1,032)
Choline Chloride

>  <Synonyms> (1,032)
Hepacholine

>  <Target> (1,032)
AChR

>  <Form> (1,032)
Chloride

>  <CAS> (1,032)
67-48-1

>  <URL> (1,032)
http://selleckchem.com/products/choline-chloride.html

$$$$
Cinchophen.cdx
csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.9000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 11  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,033)
1324

>  <Formula> (1,033)
C16H11NO2

>  <MolWeight> (1,033)
249.26404

>  <Cat> (1,033)
S4190

>  <Name> (1,033)
Cinchophen

>  <Synonyms> (1,033)
Cinconal

>  <Target> (1,033)
Others

>  <Form> (1,033)
free base

>  <CAS> (1,033)
132-60-5

>  <URL> (1,033)
http://selleckchem.com/products/cinchophen.html

$$$$
Clofazimine.cdx
csChFnd80/02212513432D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.6445    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8435    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2549    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6445    1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6445    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2549    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   12.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   14.0181    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
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  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,034)
1326

>  <Formula> (1,034)
C27H22Cl2N4

>  <MolWeight> (1,034)
473.39638

>  <Cat> (1,034)
S4107

>  <Name> (1,034)
Clofazimine

>  <Synonyms> (1,034)
NSC-141046

>  <Target> (1,034)
Antineoplastic and Immunosuppressive Antibiotics,Dyes,Phospholipase (e.g. PLA)

>  <Form> (1,034)
free base

>  <CAS> (1,034)
2030-63-9

>  <URL> (1,034)
http://selleckchem.com/products/clofazimine.html

$$$$
Clorprenaline HCl.cdx
csChFnd80/02212513432D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898    5.6024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,035)
1327

>  <Formula> (1,035)
C11H17Cl2NO

>  <MolWeight> (1,035)
250.16478

>  <Cat> (1,035)
S4135

>  <Name> (1,035)
Clorprenaline HCl

>  <Synonyms> (1,035)
NSC 334693

>  <Target> (1,035)
Adrenergic Receptor

>  <Form> (1,035)
Hydrochloride

>  <CAS> (1,035)
6933-90-0

>  <URL> (1,035)
http://selleckchem.com/products/clorprenaline-hcl.html

$$$$
Coumarin.cdx
csChFnd80/02212513432D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,036)
1330

>  <Formula> (1,036)
C9H6O2

>  <MolWeight> (1,036)
146.14274

>  <Cat> (1,036)
S4170

>  <Name> (1,036)
Coumarin

>  <Synonyms> (1,036)
N/A

>  <Target> (1,036)
Immunology & Inflammation related

>  <Form> (1,036)
free base

>  <CAS> (1,036)
91-64-5

>  <URL> (1,036)
http://selleckchem.com/products/coumarin.html

$$$$
Cyromazine.cdx
csChFnd80/02212513432D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.3958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,037)
1332

>  <Formula> (1,037)
C6H10N6

>  <MolWeight> (1,037)
166.1838

>  <Cat> (1,037)
S4167

>  <Name> (1,037)
Cyromazine

>  <Synonyms> (1,037)
Cyromazin,CGA-72662

>  <Target> (1,037)
Parasite

>  <Form> (1,037)
free base

>  <CAS> (1,037)
66215-27-8

>  <URL> (1,037)
http://selleckchem.com/products/cyromazine.html

$$$$
Doxofylline.cdx
csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    5.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    5.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8008    4.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0132    5.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7221    6.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3298    6.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  3 10  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  2  0  0  0  0
  2 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,038)
1334

>  <Formula> (1,038)
C11H14N4O4

>  <MolWeight> (1,038)
266.25326

>  <Cat> (1,038)
S4164

>  <Name> (1,038)
Doxofylline

>  <Synonyms> (1,038)
Doxophylline

>  <Target> (1,038)
PDE

>  <Form> (1,038)
free base

>  <CAS> (1,038)
69975-86-6

>  <URL> (1,038)
http://selleckchem.com/products/doxofylline.html

$$$$
Ethamsylate.cdx
csChFnd80/02212513432D

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    3.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2070    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    3.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    4.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    1.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0651    1.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    5.8225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840    6.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1213    5.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
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  3  7  1  0  0  0  0
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  4  9  2  0  0  0  0
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 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,039)
1336

>  <Formula> (1,039)
C10H17NO5S

>  <MolWeight> (1,039)
263.31068

>  <Cat> (1,039)
S4152

>  <Name> (1,039)
Ethamsylate

>  <Synonyms> (1,039)
Etamsylate

>  <Target> (1,039)
Prostaglandin Receptor

>  <Form> (1,039)
Diethylamine

>  <CAS> (1,039)
2624-44-4

>  <URL> (1,039)
http://selleckchem.com/products/ethamsylate.html

$$$$
isovaleramide.cdx
csChFnd80/02212513432D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,040)
1337

>  <Formula> (1,040)
C5H11NO

>  <MolWeight> (1,040)
101.14694

>  <Cat> (1,040)
S4116

>  <Name> (1,040)
Isovaleramide

>  <Synonyms> (1,040)
3-Methylbutanamide

>  <Target> (1,040)
Dehydrogenase

>  <Form> (1,040)
free base

>  <CAS> (1,040)
541-46-8

>  <URL> (1,040)
http://selleckchem.com/products/isovaleramide.html

$$$$
nifuroxazide.cdx
csChFnd80/02212513432D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4032    3.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    1.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    1.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7430    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    4.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3333    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
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  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,041)
1339

>  <Formula> (1,041)
C12H9N3O5

>  <MolWeight> (1,041)
275.21696

>  <Cat> (1,041)
S4182

>  <Name> (1,041)
Nifuroxazide

>  <Synonyms> (1,041)
N/A

>  <Target> (1,041)
STAT

>  <Form> (1,041)
free base

>  <CAS> (1,041)
965-52-6

>  <URL> (1,041)
http://selleckchem.com/products/nifuroxazide.html

$$$$
Penciclovir.cdx
csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    6.1957    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9003    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  2  0  0  0  0
  2 11  1  0  0  0  0
  7 12  1  0  0  0  0
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 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,042)
1340

>  <Formula> (1,042)
C10H15N5O3

>  <MolWeight> (1,042)
253.2578

>  <Cat> (1,042)
S4184

>  <Name> (1,042)
Penciclovir

>  <Synonyms> (1,042)
BRL-39123, VSA 671,NSC-759624

>  <Target> (1,042)
Antiviral

>  <Form> (1,042)
free base

>  <CAS> (1,042)
39809-25-1

>  <URL> (1,042)
http://selleckchem.com/products/penciclovir.html

$$$$
penfluridol.cdx
csChFnd80/02212513432D

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    3.5273    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1090    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 24  1  0  0  0  0
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 27 31  2  0  0  0  0
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 29 33  2  0  0  0  0
 30 33  1  0  0  0  0
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 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,043)
1341

>  <Formula> (1,043)
C28H27ClF5NO

>  <MolWeight> (1,043)
523.965096

>  <Cat> (1,043)
S4151

>  <Name> (1,043)
Penfluridol

>  <Synonyms> (1,043)
TLP-607,R-16341

>  <Target> (1,043)
Dopamine Receptor

>  <Form> (1,043)
free base

>  <CAS> (1,043)
26864-56-2

>  <URL> (1,043)
http://selleckchem.com/products/penfluridol.html

$$$$
Salicylanilide.cdx
csChFnd80/02212513432D

 16 17  0  0  0  0  0  0  0  0999 V2000
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    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  1  8  2  0  0  0  0
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M  END
>  <Mol_ID> (1,044)
1342

>  <Formula> (1,044)
C13H11NO2

>  <MolWeight> (1,044)
213.23194

>  <Cat> (1,044)
S4187

>  <Name> (1,044)
Salicylanilide

>  <Synonyms> (1,044)
WR10019,2-Hydroxybenzanilide

>  <Target> (1,044)
Fungal,Integrase,Reverse Transcriptase

>  <Form> (1,044)
free base

>  <CAS> (1,044)
87-17-2

>  <URL> (1,044)
http://selleckchem.com/products/salicylanilide.html

$$$$
Sasapyrine.cdx
csChFnd80/02212513432D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 12 17  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,045)
1343

>  <Formula> (1,045)
C14H10O5

>  <MolWeight> (1,045)
258.2262

>  <Cat> (1,045)
S4188

>  <Name> (1,045)
Sasapyrine

>  <Synonyms> (1,045)
NSC-49171,Salsalate

>  <Target> (1,045)
Immunology & Inflammation related

>  <Form> (1,045)
free base

>  <CAS> (1,045)
552-94-3

>  <URL> (1,045)
http://selleckchem.com/products/sasapyrine.html

$$$$
Sulfaguanidine.cdx
csChFnd80/02212513432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.4000    4.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896    3.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    3.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    9.1089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    7.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,046)
1344

>  <Formula> (1,046)
C7H10N4O2S

>  <MolWeight> (1,046)
214.2449

>  <Cat> (1,046)
S4175

>  <Name> (1,046)
Sulfaguanidine

>  <Synonyms> (1,046)
N/A

>  <Target> (1,046)
Anti-infection

>  <Form> (1,046)
free base

>  <CAS> (1,046)
57-67-0

>  <URL> (1,046)
http://selleckchem.com/products/sulfaguanidine.html

$$$$
tiratricol.cdx
csChFnd80/02212513432D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,047)
1345

>  <Formula> (1,047)
C14H9I3O4

>  <MolWeight> (1,047)
621.93227

>  <Cat> (1,047)
S4185

>  <Name> (1,047)
Tiratricol

>  <Synonyms> (1,047)
triiodothyroacetic acid

>  <Target> (1,047)
THR

>  <Form> (1,047)
free base

>  <CAS> (1,047)
51-24-1

>  <URL> (1,047)
http://selleckchem.com/products/tiratricol.html

$$$$
triclabendazole.cdx
csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7215    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15  8  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,048)
1346

>  <Formula> (1,048)
C14H9Cl3N2OS

>  <MolWeight> (1,048)
359.65806

>  <Cat> (1,048)
S4114

>  <Name> (1,048)
Triclabendazole

>  <Synonyms> (1,048)
CGA-89317,tcbz

>  <Target> (1,048)
Microtubule Associated

>  <Form> (1,048)
free base

>  <CAS> (1,048)
68786-66-3

>  <URL> (1,048)
http://selleckchem.com/products/triclabendazole.html

$$$$
Uracil.cdx
csChFnd80/02212513432D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4267    2.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,049)
1348

>  <Formula> (1,049)
C4H4N2O2

>  <MolWeight> (1,049)
112.08676

>  <Cat> (1,049)
S4177

>  <Name> (1,049)
Uracil

>  <Synonyms> (1,049)
N/A

>  <Target> (1,049)
Others

>  <Form> (1,049)
free base

>  <CAS> (1,049)
66-22-8

>  <URL> (1,049)
http://selleckchem.com/products/uracil.html

$$$$
Primaquine diphosphate.cdx
csChFnd80/02212513432D

 29 28  0  0  0  0  0  0  0  0999 V2000
    4.8287    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    7.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    7.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    9.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.7198    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6247    3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7182    5.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1182    5.5563    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.5182    5.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,050)
1349

>  <Formula> (1,050)
C15H27N3O9P2

>  <MolWeight> (1,050)
455.337102

>  <Cat> (1,050)
S4237

>  <Name> (1,050)
Primaquine Diphosphate

>  <Synonyms> (1,050)
N/A

>  <Target> (1,050)
Anti-infection

>  <Form> (1,050)
Diphosphate

>  <CAS> (1,050)
63-45-6

>  <URL> (1,050)
http://selleckchem.com/products/primaquine-diphosphate.html

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/02212513432D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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1350

>  <Formula> (1,051)
C16H19N3O4S

>  <MolWeight> (1,051)
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>  <Cat> (1,051)
S2693

>  <Name> (1,051)
Resminostat

>  <Synonyms> (1,051)
RAS2410

>  <Target> (1,051)
HDAC

>  <Form> (1,051)
free base

>  <CAS> (1,051)
864814-88-0

>  <URL> (1,051)
http://selleckchem.com/products/resminostat-ras2410.html

$$$$
Azaguanine-8.cdx
csChFnd80/02212513432D

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C4H4N6O

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S4194

>  <Name> (1,052)
Azaguanine-8

>  <Synonyms> (1,052)
NSC-749, SF-337, SK 1150

>  <Target> (1,052)
DNA/RNA Synthesis

>  <Form> (1,052)
free base

>  <CAS> (1,052)
134-58-7

>  <URL> (1,052)
http://selleckchem.com/products/azaguanine-8.html

$$$$
Bemegride.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,053)
1353

>  <Formula> (1,053)
C8H13NO2

>  <MolWeight> (1,053)
155.19432

>  <Cat> (1,053)
S4197

>  <Name> (1,053)
Bemegride

>  <Synonyms> (1,053)
Bemegrid,3-Ethyl-3-methylglutarimide

>  <Target> (1,053)
GABA Receptor

>  <Form> (1,053)
free base

>  <CAS> (1,053)
64-65-3

>  <URL> (1,053)
http://selleckchem.com/products/bemegride.html

$$$$
Bergapten.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,054)
1354

>  <Formula> (1,054)
C12H8O4

>  <MolWeight> (1,054)
216.18952

>  <Cat> (1,054)
S4239

>  <Name> (1,054)
Bergapten

>  <Synonyms> (1,054)
N/A

>  <Target> (1,054)
DNA/RNA Synthesis

>  <Form> (1,054)
free base

>  <CAS> (1,054)
484-20-8

>  <URL> (1,054)
http://selleckchem.com/products/bergapten.html

$$$$
Broxyquinoline.cdx
csChFnd80/02212513432D

 13 14  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,055)
1355

>  <Formula> (1,055)
C9H5Br2NO

>  <MolWeight> (1,055)
302.9501

>  <Cat> (1,055)
S4195

>  <Name> (1,055)
Broxyquinoline

>  <Synonyms> (1,055)
Dibromohydroxyquinoline

>  <Target> (1,055)
Anti-infection

>  <Form> (1,055)
free base

>  <CAS> (1,055)
521-74-4

>  <URL> (1,055)
http://selleckchem.com/products/broxyquinoline.html

$$$$
Cepharanthine.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,056)
1356

>  <Formula> (1,056)
C37H38N2O6

>  <MolWeight> (1,056)
606.70742

>  <Cat> (1,056)
S4238

>  <Name> (1,056)
Cepharanthine

>  <Synonyms> (1,056)
NSC-623442

>  <Target> (1,056)
TNF-alpha

>  <Form> (1,056)
free base

>  <CAS> (1,056)
481-49-2

>  <URL> (1,056)
http://selleckchem.com/products/cepharanthine.html

$$$$
Deoxycorticosterone acetate.cdx
csChFnd80/02212513432D

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    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,057)
1357

>  <Formula> (1,057)
C23H32O4

>  <MolWeight> (1,057)
372.49778

>  <Cat> (1,057)
S4243

>  <Name> (1,057)
Deoxycorticosterone acetate

>  <Synonyms> (1,057)
11-Deoxycorticosterone acetate, DOC acetate, Cortexone acetate

>  <Target> (1,057)
Adrenergic Receptor

>  <Form> (1,057)
free base

>  <CAS> (1,057)
56-47-3

>  <URL> (1,057)
http://selleckchem.com/products/deoxycorticosterone-acetate.html

$$$$
dirithromycin.cdx
csChFnd80/02212513432D

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 18 44  1  0  0  0  0
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 45 23  1  0  0  0  0
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 27 50  1  0  0  0  0
 50 21  1  0  0  0  0
 50 51  1  6  0  0  0
 20 52  1  6  0  0  0
 25 28  1  6  0  0  0
 21 53  1  6  0  0  0
 40 54  1  6  0  0  0
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M  END
>  <Mol_ID> (1,058)
1358

>  <Formula> (1,058)
C42H78N2O14

>  <MolWeight> (1,058)
835.07372

>  <Cat> (1,058)
S4213

>  <Name> (1,058)
Dirithromycin

>  <Synonyms> (1,058)
LY-237216, ASE 136,Dynabac

>  <Target> (1,058)
Antibiotics,Bacterial

>  <Form> (1,058)
free base

>  <CAS> (1,058)
62013-04-1

>  <URL> (1,058)
http://selleckchem.com/products/dirithromycin.html

$$$$
domiphen bromide.cdx
csChFnd80/02212513432D

 25 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,059)
1359

>  <Formula> (1,059)
C22H40BrNO

>  <MolWeight> (1,059)
414.4631

>  <Cat> (1,059)
S4186

>  <Name> (1,059)
Domiphen Bromide

>  <Synonyms> (1,059)
NSC-39415

>  <Target> (1,059)
Potassium Channel

>  <Form> (1,059)
free base

>  <CAS> (1,059)
538-71-6

>  <URL> (1,059)
http://selleckchem.com/products/domiphen-bromide.html

$$$$
Doxylamine succinate.cdx
csChFnd80/02212513432D

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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,060)
1360

>  <Formula> (1,060)
C21H28N2O5

>  <MolWeight> (1,060)
388.45742

>  <Cat> (1,060)
S4240

>  <Name> (1,060)
Doxylamine Succinate

>  <Synonyms> (1,060)
N/A

>  <Target> (1,060)
Histamine Receptor

>  <Form> (1,060)
Succinate

>  <CAS> (1,060)
562-10-7

>  <URL> (1,060)
http://selleckchem.com/products/doxylamine-succinate.html

$$$$
Ethacridine lactate monohydrate.cdx
csChFnd80/02212513432D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2082   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.8354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   10.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   15.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   13.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   13.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    4.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    5.2063    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7163    4.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    6.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163    3.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
  2 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,061)
1361

>  <Formula> (1,061)
C18H23N3O5

>  <MolWeight> (1,061)
361.39232

>  <Cat> (1,061)
S4196

>  <Name> (1,061)
Ethacridine lactate monohydrate

>  <Synonyms> (1,061)
Acrinol monohydrat

>  <Target> (1,061)
Anti-infection

>  <Form> (1,061)
Lactate

>  <CAS> (1,061)
6402-23-9

>  <URL> (1,061)
http://selleckchem.com/products/ethacridine-lactate-monohydrate.html

$$$$
Florfenicol.cdx
csChFnd80/02212513432D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  1  0  0  0
  8 18  1  6  0  0  0
  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,062)
1362

>  <Formula> (1,062)
C12H14Cl2FNO4S

>  <MolWeight> (1,062)
358.2132632

>  <Cat> (1,062)
S4201

>  <Name> (1,062)
Florfenicol

>  <Synonyms> (1,062)
SCH-25298,(-)-Florfenicol

>  <Target> (1,062)
Bacterial

>  <Form> (1,062)
free base

>  <CAS> (1,062)
73231-34-2

>  <URL> (1,062)
http://selleckchem.com/products/florfenicol.html

$$$$
Nicardipine hydrochloride.cdx
csChFnd80/02212513432D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.9167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    7.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    2.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.1094    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2578    8.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.4094    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.5511    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,063)
1364

>  <Formula> (1,063)
C26H30ClN3O6

>  <MolWeight> (1,063)
515.9859

>  <Cat> (1,063)
S4181

>  <Name> (1,063)
Nicardipine HCl

>  <Synonyms> (1,063)
RS-69216,YC-93

>  <Target> (1,063)
ADC Cytotoxin,Calcium Channel

>  <Form> (1,063)
Hydrochloride

>  <CAS> (1,063)
54527-84-3

>  <URL> (1,063)
http://selleckchem.com/products/nicardipine-hcl.html

$$$$
Serotonin hydrochloride.cdx
csChFnd80/02212513432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939    3.1128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6346    2.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,064)
1366

>  <Formula> (1,064)
C10H13ClN2O

>  <MolWeight> (1,064)
212.67602

>  <Cat> (1,064)
S4244

>  <Name> (1,064)
Serotonin HCl

>  <Synonyms> (1,064)
5-HT HCl

>  <Target> (1,064)
5-HT Receptor

>  <Form> (1,064)
Hydrochloride

>  <CAS> (1,064)
153-98-0

>  <URL> (1,064)
http://selleckchem.com/products/serotonin-hcl.html

$$$$
sucralose.cdx
csChFnd80/02212513432D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.3900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.6900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    1.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3285    1.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.8609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5653    4.0734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1959    3.7823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    4.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328    5.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0395    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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M  END
>  <Mol_ID> (1,065)
1367

>  <Formula> (1,065)
C12H19Cl3O8

>  <MolWeight> (1,065)
397.63346

>  <Cat> (1,065)
S4214

>  <Name> (1,065)
Sucralose

>  <Synonyms> (1,065)
E955,Trichloro Sucrose

>  <Target> (1,065)
Others

>  <Form> (1,065)
free base

>  <CAS> (1,065)
56038-13-2

>  <URL> (1,065)
http://selleckchem.com/products/sucralose.html

$$$$
Valnemulin HCl.cdx
csChFnd80/02212513432D

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.1619    3.6917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 39 37  1  0  0  0  0
  1 40  1  6  0  0  0
M  END
>  <Mol_ID> (1,066)
1369

>  <Formula> (1,066)
C31H53ClN2O5S

>  <MolWeight> (1,066)
601.28092

>  <Cat> (1,066)
S4216

>  <Name> (1,066)
Valnemulin HCl

>  <Synonyms> (1,066)
N/A

>  <Target> (1,066)
Bacterial

>  <Form> (1,066)
Hydrochloride

>  <CAS> (1,066)
133868-46-9

>  <URL> (1,066)
http://selleckchem.com/products/valnemulin-hcl.html

$$$$
b-AP15.cdx
csChFnd80/02212513432D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,067)
1370

>  <Formula> (1,067)
C22H17N3O6

>  <MolWeight> (1,067)
419.38688

>  <Cat> (1,067)
S4920

>  <Name> (1,067)
b-AP15

>  <Synonyms> (1,067)
NSC687852

>  <Target> (1,067)
DUB

>  <Form> (1,067)
free base

>  <CAS> (1,067)
1009817-63-3

>  <URL> (1,067)
http://selleckchem.com/products/b-ap15.html

$$$$
cetrimonium bromide.cdx
csChFnd80/02212513432D

 21 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,068)
1371

>  <Formula> (1,068)
C19H42BrN

>  <MolWeight> (1,068)
364.44748

>  <Cat> (1,068)
S4242

>  <Name> (1,068)
Cetrimonium Bromide (CTAB)

>  <Synonyms> (1,068)
N/A

>  <Target> (1,068)
Anti-infection

>  <Form> (1,068)
free base

>  <CAS> (1,068)
57-09-0

>  <URL> (1,068)
http://selleckchem.com/products/cetrimonium-bromide.html

$$$$
Difluprednate.cdx
csChFnd80/02212513432D

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,069)
1372

>  <Formula> (1,069)
C27H34F2O7

>  <MolWeight> (1,069)
508.5514664

>  <Cat> (1,069)
S4095

>  <Name> (1,069)
Difluprednate

>  <Synonyms> (1,069)
CM 9155

>  <Target> (1,069)
Others

>  <Form> (1,069)
free base

>  <CAS> (1,069)
23674-86-4

>  <URL> (1,069)
http://selleckchem.com/products/difluprednate.html

$$$$
Diminazene aceturate.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,070)
1373

>  <Formula> (1,070)
C22H29N9O6

>  <MolWeight> (1,070)
515.52236

>  <Cat> (1,070)
S4104

>  <Name> (1,070)
Diminazene Aceturate

>  <Synonyms> (1,070)
Diminazene diaceturate

>  <Target> (1,070)
ACE,Parasite

>  <Form> (1,070)
Aceturate

>  <CAS> (1,070)
908-54-3

>  <URL> (1,070)
http://selleckchem.com/products/diminazene-aceturate.html

$$$$
Eprosartan mesylate.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,071)
1375

>  <Formula> (1,071)
C24H28N2O7S2

>  <MolWeight> (1,071)
520.61832

>  <Cat> (1,071)
S4102

>  <Name> (1,071)
Eprosartan Mesylate

>  <Synonyms> (1,071)
SKF-108566J

>  <Target> (1,071)
Angiotensin Receptor

>  <Form> (1,071)
Mesylate

>  <CAS> (1,071)
144143-96-4

>  <URL> (1,071)
http://selleckchem.com/products/eprosartan-mesylate.html

$$$$
Fenspiride hydrochloride.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,072)
1377

>  <Formula> (1,072)
C15H21ClN2O2

>  <MolWeight> (1,072)
296.79244

>  <Cat> (1,072)
S4090

>  <Name> (1,072)
Fenspiride HCl

>  <Synonyms> (1,072)
Decaspiride

>  <Target> (1,072)
PDE

>  <Form> (1,072)
Hydrochloride

>  <CAS> (1,072)
5053-08-7

>  <URL> (1,072)
http://selleckchem.com/products/Fenspiride-hcl.html

$$$$
flumethasone.cdx
csChFnd80/02212513432D

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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  1  0  0  0
 14 24  1  1  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 17 27  1  6  0  0  0
  7 28  1  6  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 16 31  1  6  0  0  0
 17 19  1  1  0  0  0
M  END
>  <Mol_ID> (1,073)
1378

>  <Formula> (1,073)
C22H28F2O5

>  <MolWeight> (1,073)
410.4515264

>  <Cat> (1,073)
S4088

>  <Name> (1,073)
Flumethasone

>  <Synonyms> (1,073)
RS-2177, NSC-54702,Flumetasone

>  <Target> (1,073)
Glucocorticoid Receptor

>  <Form> (1,073)
free base

>  <CAS> (1,073)
2135-17-3

>  <URL> (1,073)
http://selleckchem.com/products/flumethasone.html

$$$$
Halcinonide.cdx
csChFnd80/02212513432D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2047    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    2.1103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4236    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8133    0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    0.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455    1.9838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7769    2.7939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3120    2.6468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2643    4.0515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0659    4.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131    4.1131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5505    2.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4369    3.2402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6692    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6320    5.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9998    6.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8615    7.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232    6.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2375    4.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295    5.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    7.6063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8060    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9339    4.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3390    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2991    4.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 12 22  1  1  0  0  0
  9 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
  2 26  2  0  0  0  0
  5 27  1  1  0  0  0
 14 28  1  1  0  0  0
 19 17  1  0  0  0  0
 21 29  1  0  0  0  0
 16 30  1  6  0  0  0
 18 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,074)
1379

>  <Formula> (1,074)
C24H32ClFO5

>  <MolWeight> (1,074)
454.9592832

>  <Cat> (1,074)
S4098

>  <Name> (1,074)
Halcinonide

>  <Synonyms> (1,074)
SQ-18566

>  <Target> (1,074)
Immunology & Inflammation related

>  <Form> (1,074)
free base

>  <CAS> (1,074)
3093-35-4

>  <URL> (1,074)
http://selleckchem.com/products/halcinonide.html

$$$$
halobetasol propionate .cdx
csChFnd80/02212513432D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    9.7183    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    6.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3798    6.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774    5.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774    7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4726    7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  1  0  0  0
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
  5 26  1  1  0  0  0
  9 27  1  1  0  0  0
 17 28  1  6  0  0  0
  7 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,075)
1380

>  <Formula> (1,075)
C25H31ClF2O5

>  <MolWeight> (1,075)
484.9604464

>  <Cat> (1,075)
S4089

>  <Name> (1,075)
Halobetasol Propionate

>  <Synonyms> (1,075)
BMY-30056, CGP-14458,Ulobetasol propionate

>  <Target> (1,075)
Phospholipase (e.g. PLA)

>  <Form> (1,075)
free base

>  <CAS> (1,075)
66852-54-8

>  <URL> (1,075)
http://selleckchem.com/products/halobetasol-propionate.html

$$$$
loxapine succinate.cdx
csChFnd80/02212513432D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.6231    8.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070    7.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043    9.7016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    8.3678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    5.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411    7.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778   10.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009    9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    7.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    5.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357    5.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8691    6.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378   12.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1609   11.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822    5.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5748    5.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046    7.2135    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3344   12.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    4.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157   13.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    5.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,076)
1384

>  <Formula> (1,076)
C22H24ClN3O5

>  <MolWeight> (1,076)
445.89606

>  <Cat> (1,076)
S4086

>  <Name> (1,076)
Loxapine Succinate

>  <Synonyms> (1,076)
NSC 759578

>  <Target> (1,076)
5-HT Receptor,Dopamine Receptor

>  <Form> (1,076)
Succinate

>  <CAS> (1,076)
27833-64-3

>  <URL> (1,076)
http://selleckchem.com/products/loxapine-succinate.html

$$$$
MDBN.cdx
csChFnd80/02212513432D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,077)
1385

>  <Formula> (1,077)
C9H7NO4

>  <MolWeight> (1,077)
193.15618

>  <Cat> (1,077)
S4921

>  <Name> (1,077)
MNS (3,4-Methylenedioxy-¦Â-nitrostyrene)

>  <Synonyms> (1,077)
MDBN

>  <Target> (1,077)
p97,Src,Syk,Tyrosinase

>  <Form> (1,077)
free base

>  <CAS> (1,077)
1485-00-3

>  <URL> (1,077)
http://selleckchem.com/products/mdbn.html

$$$$
Vitamin A acetate.cdx
csChFnd80/02212513432D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4549    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5096    1.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7176    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9310    1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1389    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9310    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3524    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5602    2.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7737    1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9816    2.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  2  7  1  0  0  0  0
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  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
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 10 12  1  0  0  0  0
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 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (1,078)
1387

>  <Formula> (1,078)
C22H32O2

>  <MolWeight> (1,078)
328.48828

>  <Cat> (1,078)
S4083

>  <Name> (1,078)
Vitamin A Acetate

>  <Synonyms> (1,078)
Retinyl (Retinol) Acetate

>  <Target> (1,078)
Vitamin

>  <Form> (1,078)
free base

>  <CAS> (1,078)
127-47-9

>  <URL> (1,078)
http://selleckchem.com/products/vitamin-a-acetate.html

$$$$
Voglibose.cdx
csChFnd80/02212513432D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5292    5.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290    5.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077    5.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  1 10  1  6  0  0  0
  3 11  1  6  0  0  0
  2 12  1  1  0  0  0
  4 13  1  6  0  0  0
 13 14  1  0  0  0  0
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 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,079)
1388

>  <Formula> (1,079)
C10H21NO7

>  <MolWeight> (1,079)
267.27624

>  <Cat> (1,079)
S4101

>  <Name> (1,079)
Voglibose

>  <Synonyms> (1,079)
AO 128

>  <Target> (1,079)
Carbohydrate Metabolism

>  <Form> (1,079)
free base

>  <CAS> (1,079)
83480-29-9

>  <URL> (1,079)
http://selleckchem.com/products/voglibose.html

$$$$
Benzbromarone .cdx
csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.8123    2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0108    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    4.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552    0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  2  0  0  0  0
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 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,080)
1390

>  <Formula> (1,080)
C17H12Br2O3

>  <MolWeight> (1,080)
424.08338

>  <Cat> (1,080)
S4221

>  <Name> (1,080)
Benzbromarone

>  <Synonyms> (1,080)
Desuric

>  <Target> (1,080)
P450 (e.g. CYP17)

>  <Form> (1,080)
free base

>  <CAS> (1,080)
3562-84-3

>  <URL> (1,080)
http://selleckchem.com/products/benzbromarone.html

$$$$
Benzethonium chloride.cdx
csChFnd80/02212513432D

 31 31  0  0  0  0  0  0  0  0999 V2000
    4.4487    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    2.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    5.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    2.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    1.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    4.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945    5.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5193    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7318    5.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1566    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3691    5.7636    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.5815    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4692    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2690    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106    5.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7940    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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 17 18  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,081)
1391

>  <Formula> (1,081)
C27H42ClNO2

>  <MolWeight> (1,081)
448.08088

>  <Cat> (1,081)
S4162

>  <Name> (1,081)
Benzethonium Chloride

>  <Synonyms> (1,081)
N/A

>  <Target> (1,081)
AChR

>  <Form> (1,081)
Chloride

>  <CAS> (1,081)
121-54-0

>  <URL> (1,081)
http://selleckchem.com/products/benzethonium-chloride.html

$$$$
Benzocaine.cdx
csChFnd80/02212513432D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,082)
1392

>  <Formula> (1,082)
C9H11NO2

>  <MolWeight> (1,082)
165.18914

>  <Cat> (1,082)
S4210

>  <Name> (1,082)
Benzocaine

>  <Synonyms> (1,082)
ethyl 4-aminobenzoate

>  <Target> (1,082)
Sodium Channel

>  <Form> (1,082)
Free Base

>  <CAS> (1,082)
94-09-7

>  <URL> (1,082)
http://selleckchem.com/products/benzocaine.html

$$$$
Benzylpenicillin sodium.cdx
csChFnd80/02212513432D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.1553    8.8185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    7.4169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4321    9.3350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7934    8.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    7.3147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.3345    8.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   10.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    9.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4256    0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296    1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    6.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7269    5.0221    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 24  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,083)
1394

>  <Formula> (1,083)
C16H17N2NaO4S

>  <MolWeight> (1,083)
356.37195

>  <Cat> (1,083)
S4160

>  <Name> (1,083)
Penicillin G Sodium

>  <Synonyms> (1,083)
Benzylpenicillin Sodium

>  <Target> (1,083)
Antibiotics,Antibiotics for Mammalian Cell Culture,Antibiotics for Plant Cell Culture

>  <Form> (1,083)
Sodium Salt

>  <CAS> (1,083)
69-57-8

>  <URL> (1,083)
http://selleckchem.com/products/benzylpenicillin-sodium.html

$$$$
Bezafibrate .cdx
csChFnd80/02212513432D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    9.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4412    7.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    9.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412   10.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2412    9.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,084)
1395

>  <Formula> (1,084)
C19H20ClNO4

>  <MolWeight> (1,084)
361.8194

>  <Cat> (1,084)
S4159

>  <Name> (1,084)
Bezafibrate

>  <Synonyms> (1,084)
BM 15075

>  <Target> (1,084)
PPAR

>  <Form> (1,084)
free base

>  <CAS> (1,084)
41859-67-0

>  <URL> (1,084)
http://selleckchem.com/products/bezafibrate.html

$$$$
Chromocarb.cdx
csChFnd80/02212513432D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,085)
1397

>  <Formula> (1,085)
C10H6O4

>  <MolWeight> (1,085)
190.15224

>  <Cat> (1,085)
S4208

>  <Name> (1,085)
Chromocarb

>  <Synonyms> (1,085)
Atremon

>  <Target> (1,085)
Others

>  <Form> (1,085)
free base

>  <CAS> (1,085)
4940-39-0

>  <URL> (1,085)
http://selleckchem.com/products/chromocarb.html

$$$$
Clofibric acid.cdx
csChFnd80/02212513432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7706    3.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3706    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706    3.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,086)
1398

>  <Formula> (1,086)
C10H11ClO3

>  <MolWeight> (1,086)
214.64554

>  <Cat> (1,086)
S4207

>  <Name> (1,086)
Clofibric Acid

>  <Synonyms> (1,086)
Chlorofibrinic acid

>  <Target> (1,086)
PPAR

>  <Form> (1,086)
free base

>  <CAS> (1,086)
882-09-7

>  <URL> (1,086)
http://selleckchem.com/products/clofibric-acid.html

$$$$
Cysteamine HCl.cdx
csChFnd80/02212513432D

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    0.6732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (1,087)
1399

>  <Formula> (1,087)
C2H8ClNS

>  <MolWeight> (1,087)
113.60962

>  <Cat> (1,087)
S4206

>  <Name> (1,087)
Cysteamine HCl

>  <Synonyms> (1,087)
Mercaptamine

>  <Target> (1,087)
Antioxidant

>  <Form> (1,087)
Hydrochloride

>  <CAS> (1,087)
156-57-0

>  <URL> (1,087)
http://selleckchem.com/products/cysteamine-hcl.html

$$$$
Erythritol.cdx
csChFnd80/02212513432D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6928    1.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3969    1.3934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7733    0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    3.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164    2.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931    1.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,088)
1401

>  <Formula> (1,088)
C4H10O4

>  <MolWeight> (1,088)
122.1198

>  <Cat> (1,088)
S4224

>  <Name> (1,088)
Erythritol

>  <Synonyms> (1,088)
meso-Erythritol

>  <Target> (1,088)
Others

>  <Form> (1,088)
free base

>  <CAS> (1,088)
149-32-6

>  <URL> (1,088)
http://selleckchem.com/products/erythritol.html

$$$$
fidaxomicin.cdx
csChFnd80/02212513432D

 74 77  0  0  0  0  0  0  0  0999 V2000
    7.2536   16.0806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.8909   13.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165   18.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082   22.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5282   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 50 21  1  6  0  0  0
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 64 69  1  0  0  0  0
 69 70  1  0  0  0  0
 68 71  1  0  0  0  0
 67 72  1  0  0  0  0
 66 73  1  0  0  0  0
 65 74  1  0  0  0  0
M  CFW   8 B_NG_STER 2
M  CFW  12 B_NG_STER 2
M  END
>  <Mol_ID> (1,089)
1402

>  <Formula> (1,089)
C52H74Cl2O18

>  <MolWeight> (1,089)
1058.03916

>  <Cat> (1,089)
S4227

>  <Name> (1,089)
Fidaxomicin

>  <Synonyms> (1,089)
OPT-80, PAR-101,Dificid

>  <Target> (1,089)
DNA/RNA Synthesis

>  <Form> (1,089)
free base

>  <CAS> (1,089)
873857-62-6

>  <URL> (1,089)
http://selleckchem.com/products/fidaxomicin.html

$$$$
Liothyronine Sodium.cdx
csChFnd80/02212513432D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.0703    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    1.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    4.2003    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7090    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3981    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3475    3.5012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.3916    3.5077    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  1  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,090)
1405

>  <Formula> (1,090)
C15H11I3NNaO4

>  <MolWeight> (1,090)
672.95532

>  <Cat> (1,090)
S4217

>  <Name> (1,090)
Liothyronine Sodium

>  <Synonyms> (1,090)
Cytomel

>  <Target> (1,090)
THR

>  <Form> (1,090)
sodium

>  <CAS> (1,090)
55-06-1

>  <URL> (1,090)
http://selleckchem.com/products/liothyronine-sodium.html

$$$$
mevastatin.cdx
csChFnd80/02212513432D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.7009    8.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    6.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    8.4028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9073    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    7.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    2.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8539    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6405    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    2.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    4.1978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    3.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  6  0  0  0
  7  4  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  1  0  0  0
 18  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 15 10  1  0  0  0  0
 10 29  1  1  0  0  0
 11 14  1  6  0  0  0
 23 11  1  0  0  0  0
 12 14  1  0  0  0  0
 20 12  2  0  0  0  0
 22 12  1  0  0  0  0
 16 13  1  0  0  0  0
 21 13  2  0  0  0  0
 15 18  1  1  0  0  0
 19 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 19 25  1  1  0  0  0
 24 21  1  0  0  0  0
 26 22  1  0  0  0  0
 22 27  1  1  0  0  0
 23 24  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,091)
1406

>  <Formula> (1,091)
C23H34O5

>  <MolWeight> (1,091)
390.51306

>  <Cat> (1,091)
S4223

>  <Name> (1,091)
Mevastatin

>  <Synonyms> (1,091)
ML-236B,Compactin

>  <Target> (1,091)
HMG-CoA Reductase

>  <Form> (1,091)
free base

>  <CAS> (1,091)
73573-88-3

>  <URL> (1,091)
http://selleckchem.com/products/mevastatin.html

$$$$
Mexiletine Hydrochloride.cdx
csChFnd80/02212513432D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4411    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    2.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    4.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8822    1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    2.7534    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2848    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    4.0491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3402    3.8641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,092)
1407

>  <Formula> (1,092)
C11H18ClNO

>  <MolWeight> (1,092)
215.71972

>  <Cat> (1,092)
S4225

>  <Name> (1,092)
Mexiletine HCl

>  <Synonyms> (1,092)
KO1173,Mexitil

>  <Target> (1,092)
Sodium Channel

>  <Form> (1,092)
Hydrochloride

>  <CAS> (1,092)
5370-01-4

>  <URL> (1,092)
http://selleckchem.com/products/mexiletine-hcl.html

$$$$
Nithiamide.cdx
csChFnd80/02212513432D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.4861    2.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065    1.7395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727    3.9852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    2.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    3.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    1.3967    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6942    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    2.0113    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1381    0.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,093)
1408

>  <Formula> (1,093)
C5H5N3O3S

>  <MolWeight> (1,093)
187.1765

>  <Cat> (1,093)
S4232

>  <Name> (1,093)
Nithiamide

>  <Synonyms> (1,093)
CL 5279

>  <Target> (1,093)
Anti-infection

>  <Form> (1,093)
free base

>  <CAS> (1,093)
140-40-9

>  <URL> (1,093)
http://selleckchem.com/products/nithiamide.html

$$$$
Oxaprozin.cdx
csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1722    5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416    4.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    6.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8044    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5582    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208    5.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    7.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
  6 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  6  1  0  0  0  0
 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,094)
1409

>  <Formula> (1,094)
C18H15NO3

>  <MolWeight> (1,094)
293.3166

>  <Cat> (1,094)
S4230

>  <Name> (1,094)
Oxaprozin

>  <Synonyms> (1,094)
WY-21743,nsc 310839

>  <Target> (1,094)
COX

>  <Form> (1,094)
free base

>  <CAS> (1,094)
21256-18-8

>  <URL> (1,094)
http://selleckchem.com/products/oxaprozin.html

$$$$
pheniramine maleate .cdx
csChFnd80/02212513432D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    4.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5251    5.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    3.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    4.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3622    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,095)
1411

>  <Formula> (1,095)
C20H24N2O4

>  <MolWeight> (1,095)
356.41556

>  <Cat> (1,095)
S4045

>  <Name> (1,095)
Pheniramine Maleate

>  <Synonyms> (1,095)
N/A

>  <Target> (1,095)
Histamine Receptor

>  <Form> (1,095)
Maleate

>  <CAS> (1,095)
132-20-7

>  <URL> (1,095)
http://selleckchem.com/products/pheniramine-maleate.html

$$$$
Pilocarpine HCl.cdx
csChFnd80/02212513432D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.1810    3.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1070    2.1574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3437    4.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    4.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488    0.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8506    4.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    2.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    3.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1766    2.0398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    6.4521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,096)
1412

>  <Formula> (1,096)
C11H17ClN2O2

>  <MolWeight> (1,096)
244.71788

>  <Cat> (1,096)
S4231

>  <Name> (1,096)
Pilocarpine HCl

>  <Synonyms> (1,096)
NSC 5746 HCl

>  <Target> (1,096)
AChR

>  <Form> (1,096)
Hydrochloride

>  <CAS> (1,096)
54-71-7

>  <URL> (1,096)
http://selleckchem.com/products/pilocarpine-hcl.html

$$$$
Flopropione.cdx
csChFnd80/02212513432D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6382    2.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611    3.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    2.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519    3.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    4.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528    0.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    3.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    1.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,097)
1418

>  <Formula> (1,097)
C9H10O4

>  <MolWeight> (1,097)
182.1733

>  <Cat> (1,097)
S4249

>  <Name> (1,097)
Flopropione

>  <Synonyms> (1,097)
N/A

>  <Target> (1,097)
5-HT Receptor

>  <Form> (1,097)
free base

>  <CAS> (1,097)
2295-58-1

>  <URL> (1,097)
http://selleckchem.com/products/flopropione.html

$$$$
S4246.cdx
csChFnd80/02212513432D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.5079    5.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    4.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    3.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325    5.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3323    5.0548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6501    6.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5344    4.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.3333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
A   12
relative stereochemistry
M  END
>  <Mol_ID> (1,098)
1419

>  <Formula> (1,098)
C9H12ClNR

>  <MolWeight> (1,098)
169.65128

>  <Cat> (1,098)
S4246

>  <Name> (1,098)
Tranylcypromine (2-PCPA) HCl

>  <Synonyms> (1,098)
SKF-385 HCl, Parnate,2-PCPA

>  <Target> (1,098)
MAO

>  <Form> (1,098)
Hydrochloride

>  <CAS> (1,098)
1986-47-6

>  <URL> (1,098)
http://selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

$$$$
Sulfamethoxypyridazine.cdx
csChFnd80/02212513432D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9745    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745    1.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 14 17  1  0  0  0  0
 10 11  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,099)
1420

>  <Formula> (1,099)
C11H12N4O3S

>  <MolWeight> (1,099)
280.30298

>  <Cat> (1,099)
S4250

>  <Name> (1,099)
Sulfamethoxypyridazine

>  <Synonyms> (1,099)
CL 13494

>  <Target> (1,099)
Anti-infection

>  <Form> (1,099)
free base

>  <CAS> (1,099)
80-35-3

>  <URL> (1,099)
http://selleckchem.com/products/sulfamethoxypyridazine.html

$$$$
Phenothiazine.cdx
csChFnd80/02212513432D

 14 16  0  0  0  0  0  0  0  0999 V2000
    2.4326    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.7821    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,100)
1421

>  <Formula> (1,100)
C12H9NS

>  <MolWeight> (1,100)
199.27156

>  <Cat> (1,100)
S4251

>  <Name> (1,100)
Phenothiazine

>  <Synonyms> (1,100)
ENT 38

>  <Target> (1,100)
Dopamine Receptor

>  <Form> (1,100)
free base

>  <CAS> (1,100)
92-84-2

>  <URL> (1,100)
http://selleckchem.com/products/phenothiazine.html

$$$$
Epinastine HCl.cdx
csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.5193    3.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    3.6741    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4917    2.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    5.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    5.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    4.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    6.0943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    7.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    8.1943    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  6 18  2  0  0  0  0
  7 15  2  0  0  0  0
  8 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,101)
1422

>  <Formula> (1,101)
C16H16ClN3

>  <MolWeight> (1,101)
285.77134

>  <Cat> (1,101)
S4253

>  <Name> (1,101)
Epinastine HCl

>  <Synonyms> (1,101)
WAL-801CL HCl

>  <Target> (1,101)
Histamine Receptor

>  <Form> (1,101)
Hydrochloride

>  <CAS> (1,101)
108929-04-0

>  <URL> (1,101)
http://selleckchem.com/products/epinastine-hcl.html

$$$$
Latrepirdine.cdx
csChFnd80/02212513432D

 26 27  0  0  0  0  0  0  0  0999 V2000
   12.0379    7.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1705    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3378    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4013   10.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365   10.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    9.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5357    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6748   10.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4768    9.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0441   10.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0379    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4586    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4585    2.0952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054   11.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9777   11.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7227   24.9738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.9738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 17  1  0  0  0  0
  1 14  1  0  0  0  0
  6 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,102)
1424

>  <Formula> (1,102)
C21H27Cl2N3

>  <MolWeight> (1,102)
392.36518

>  <Cat> (1,102)
S1245

>  <Name> (1,102)
Latrepirdine 2HCl

>  <Synonyms> (1,102)
N/A

>  <Target> (1,102)
5-HT Receptor,GluR,Histamine Receptor

>  <Form> (1,102)
Dihydrochloride

>  <CAS> (1,102)
97657-92-6

>  <URL> (1,102)
http://selleckchem.com/products/Dimebon.html

$$$$
Bazedoxifene acetate.cdx
csChFnd80/02212513432D

 39 42  0  0  0  0  0  0  0  0999 V2000
    5.7580    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    5.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1829    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1829    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    8.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    5.4812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3373    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    7.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    8.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9455    9.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7324    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9455    4.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4324    5.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8324    5.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8324    7.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4324    7.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9276    6.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6426    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1384    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5078    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4446    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    2.0035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556    3.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453    3.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    1.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4080    0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6204    0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8286    0.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6204    2.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 29  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END
>  <Mol_ID> (1,103)
1425

>  <Formula> (1,103)
C32H38N2O5

>  <MolWeight> (1,103)
530.65452

>  <Cat> (1,103)
S2167

>  <Name> (1,103)
Bazedoxifene (TSE-424) acetate

>  <Synonyms> (1,103)
WAY-140424,TSE-424 acetate

>  <Target> (1,103)
Estrogen/progestogen Receptor

>  <Form> (1,103)
Acetate

>  <CAS> (1,103)
198481-33-3

>  <URL> (1,103)
http://selleckchem.com/products/Bazedoxifene-acetate.html

$$$$
Aloe-emodin.cdx
csChFnd80/02212513432D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
  7 16  2  0  0  0  0
 10 17  2  0  0  0  0
  6 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,104)
1426

>  <Formula> (1,104)
C15H10O5

>  <MolWeight> (1,104)
270.2369

>  <Cat> (1,104)
S2259

>  <Name> (1,104)
Aloe-emodin

>  <Synonyms> (1,104)
NSC 38628, Rhabarberone

>  <Target> (1,104)
IFN

>  <Form> (1,104)
free base

>  <CAS> (1,104)
481-72-1

>  <URL> (1,104)
http://selleckchem.com/products/Aloe-emodin.html

$$$$
Daidzin.cdx
csChFnd80/02212513432D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1159    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,105)
1427

>  <Formula> (1,105)
C21H20O9

>  <MolWeight> (1,105)
416.3781

>  <Cat> (1,105)
S2289

>  <Name> (1,105)
Daidzin

>  <Synonyms> (1,105)
Daidzoside, Daidzein 7-O-glucoside, Daidzein 7-glucoside

>  <Target> (1,105)
Dehydrogenase

>  <Form> (1,105)
Free Base

>  <CAS> (1,105)
552-66-9

>  <URL> (1,105)
http://selleckchem.com/products/Daidzin.html

$$$$
VX-745.cdx
csChFnd80/02212513432D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 16 17  1  0  0  0  0
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 17 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,106)
1430

>  <Formula> (1,106)
C19H9Cl2F2N3OS

>  <MolWeight> (1,106)
436.2620664

>  <Cat> (1,106)
S1458

>  <Name> (1,106)
Neflamapimod (VX-745)

>  <Synonyms> (1,106)
N/A

>  <Target> (1,106)
p38 MAPK

>  <Form> (1,106)
free base

>  <CAS> (1,106)
209410-46-8

>  <URL> (1,106)
http://selleckchem.com/products/VX-745.html

$$$$
untitled.cdx
csChFnd80/02212513432D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.2572    1.2898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8425    1.2140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4421    3.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9912    2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2908    4.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  1  5  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
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 12 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
  5  8  1  1  0  0  0
  1 23  1  6  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (1,107)
1431

>  <Formula> (1,107)
C13H16N6O4

>  <MolWeight> (1,107)
320.30394

>  <Cat> (1,107)
S1117

>  <Name> (1,107)
Triciribine (NSC 154020)

>  <Synonyms> (1,107)
VD-0002, vqd-002, API-2, TCN

>  <Target> (1,107)
Akt,DNA/RNA Synthesis,HIV

>  <Form> (1,107)
free base

>  <CAS> (1,107)
35943-35-2

>  <URL> (1,107)
http://selleckchem.com/products/Triciribine.html

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/02212513432D

 30 30  0  0  0  0  0  0  0  0999 V2000
    9.0535    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2802    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8634    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0535    4.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2717    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5059    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2639    4.9180    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   11.4805    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7237    2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6386    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2639    6.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1122    9.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,108)
1432

>  <Formula> (1,108)
C23H32Cl3N3O

>  <MolWeight> (1,108)
472.87868

>  <Cat> (1,108)
S4255

>  <Name> (1,108)
Quinacrine 2HCl

>  <Synonyms> (1,108)
Quinacrine dihydrochloride

>  <Target> (1,108)
Phospholipase (e.g. PLA)

>  <Form> (1,108)
Dihydrochloride

>  <CAS> (1,108)
69-05-6

>  <URL> (1,108)
http://selleckchem.com/products/quinacrine-2hcl.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/02212513432D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    5.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    5.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,109)
1433

>  <Formula> (1,109)
C8H7NO2S

>  <MolWeight> (1,109)
181.21168

>  <Cat> (1,109)
S2930

>  <Name> (1,109)
Pifithrin-¦Ì

>  <Synonyms> (1,109)
NSC 303580, PFT¦Ì, 2-Phenylethynesulfonamide

>  <Target> (1,109)
Autophagy,HSP (HSP90),p53

>  <Form> (1,109)
free base

>  <CAS> (1,109)
64984-31-2

>  <URL> (1,109)
http://selleckchem.com/products/pifithrin-u.html

$$$$
(S)-(+)-FLURBIPROFEN.cdx
csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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C15H13FO2

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S1679

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Flurbiprofen

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N/A

>  <Target> (1,110)
Immunology & Inflammation related

>  <Form> (1,110)
free base

>  <CAS> (1,110)
5104-49-4

>  <URL> (1,110)
http://selleckchem.com/products/Flurbiprofen(Ansaid).html

$$$$
Chlorpheniramine Maleate.cdx
csChFnd80/02212513432D

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1436

>  <Formula> (1,111)
C20H23ClN2O4

>  <MolWeight> (1,111)
390.86062

>  <Cat> (1,111)
S1816

>  <Name> (1,111)
Chlorpheniramine Maleate

>  <Synonyms> (1,111)
NCI-C55265

>  <Target> (1,111)
Histamine Receptor

>  <Form> (1,111)
Maleate

>  <CAS> (1,111)
113-92-8

>  <URL> (1,111)
http://selleckchem.com/products/Chlorpheniramine-maleate.html

$$$$
Idoxuridine.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,112)
1438

>  <Formula> (1,112)
C9H11IN2O5

>  <MolWeight> (1,112)
354.09851

>  <Cat> (1,112)
S1883

>  <Name> (1,112)
Idoxuridine

>  <Synonyms> (1,112)
NSC 39661, SKF 14287,5-Iodo-2¡ä-deoxyuridine,5-IUdR,IdUrd

>  <Target> (1,112)
Antiviral

>  <Form> (1,112)
free base

>  <CAS> (1,112)
54-42-2

>  <URL> (1,112)
http://selleckchem.com/products/idoxuridine.html

$$$$
Mitotane.cdx
csChFnd80/02212513432D

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1440

>  <Formula> (1,113)
C14H10Cl4

>  <MolWeight> (1,113)
320.0412

>  <Cat> (1,113)
S1732

>  <Name> (1,113)
Mitotane

>  <Synonyms> (1,113)
NCI-C04933

>  <Target> (1,113)
Others

>  <Form> (1,113)
free base

>  <CAS> (1,113)
53-19-0

>  <URL> (1,113)
http://selleckchem.com/products/Mitotane(Lysodren).html

$$$$
Rifabutin.cdx
csChFnd80/02212513432D

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  3 50  1  1  0  0  0
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  4 52  1  6  0  0  0
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M  END
>  <Mol_ID> (1,114)
1443

>  <Formula> (1,114)
C46H62N4O11

>  <MolWeight> (1,114)
847.00468

>  <Cat> (1,114)
S1741

>  <Name> (1,114)
Rifabutin (LM427)

>  <Synonyms> (1,114)
LM427, Ansamycin

>  <Target> (1,114)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial

>  <Form> (1,114)
free base

>  <CAS> (1,114)
72559-06-9

>  <URL> (1,114)
http://selleckchem.com/products/Rifabutin(Mycobutin).html

$$$$
Rifampin.cdx
csChFnd80/02212513432D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (1,115)
1444

>  <Formula> (1,115)
C43H58N4O12

>  <MolWeight> (1,115)
822.94022

>  <Cat> (1,115)
S1764

>  <Name> (1,115)
Rifampin (NSC-113926)

>  <Synonyms> (1,115)
Rimactane, Rifampicin,NSC-113926

>  <Target> (1,115)
Antibiotics for Plant Cell Culture,Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis,Selection Antibiotics for Transfected Cell

>  <Form> (1,115)
free base

>  <CAS> (1,115)
13292-46-1

>  <URL> (1,115)
http://selleckchem.com/products/Rifampin(Rifadin).html

$$$$
Rifapentine.cdx
csChFnd80/02212513432D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (1,116)
1445

>  <Formula> (1,116)
C47H64N4O12

>  <MolWeight> (1,116)
877.03066

>  <Cat> (1,116)
S1760

>  <Name> (1,116)
Rifapentine

>  <Synonyms> (1,116)
MDL473

>  <Target> (1,116)
DNA/RNA Synthesis

>  <Form> (1,116)
free base

>  <CAS> (1,116)
61379-65-5

>  <URL> (1,116)
http://selleckchem.com/products/Rifapentine(Priftin).html

$$$$
spironolactone.cdx
csChFnd80/02212513432D

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    7.2704    2.0976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0621    9.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  6  0  0  0
 12 22  1  1  0  0  0
  9 23  1  1  0  0  0
  5 24  1  1  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
  2 27  2  0  0  0  0
  8 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 19 32  2  0  0  0  0
M  END
>  <Mol_ID> (1,117)
1446

>  <Formula> (1,117)
C24H32O4S

>  <MolWeight> (1,117)
416.57348

>  <Cat> (1,117)
S4054

>  <Name> (1,117)
Spironolactone

>  <Synonyms> (1,117)
N/A

>  <Target> (1,117)
Androgen Receptor

>  <Form> (1,117)
free base

>  <CAS> (1,117)
52-01-7

>  <URL> (1,117)
http://selleckchem.com/products/spironolactone.html

$$$$
Taxifolin (Dihydroquercetin).cdx
csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  1 13  1  0  0  0  0
  9 14  1  6  0  0  0
  8 15  1  1  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,118)
1447

>  <Formula> (1,118)
C15H12O7

>  <MolWeight> (1,118)
304.25158

>  <Cat> (1,118)
S2366

>  <Name> (1,118)
Taxifolin (Dihydroquercetin)

>  <Synonyms> (1,118)
N/A

>  <Target> (1,118)
VEGFR

>  <Form> (1,118)
free base

>  <CAS> (1,118)
480-18-2

>  <URL> (1,118)
http://selleckchem.com/products/Taxifolin(Dihydroquercetin).html

$$$$
Alizapride hydrochloride.cdx
csChFnd80/02212513432D

 24 25  0  0  0  0  0  0  0  0999 V2000
    9.5485    2.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5485    4.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8929    2.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    4.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9257    4.4808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1077    2.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7295    3.3622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082    4.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8966    1.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    4.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834    2.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846    4.0414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    6.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742    4.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    4.0408    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9598    4.6181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7235    2.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614    6.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123    6.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8544    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,119)
1449

>  <Formula> (1,119)
C16H22ClN5O2

>  <MolWeight> (1,119)
351.83118

>  <Cat> (1,119)
S4257

>  <Name> (1,119)
Alizapride HCl

>  <Synonyms> (1,119)
Alizapride hydrochloride

>  <Target> (1,119)
Dopamine Receptor

>  <Form> (1,119)
hydrochloride

>  <CAS> (1,119)
59338-87-3

>  <URL> (1,119)
http://selleckchem.com/products/alizapride-hcl.html

$$$$
Brimonidine Tartrate.cdx
csChFnd80/02212513432D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.6240    3.6428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6240    2.2379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4115    4.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4115    1.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    4.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0488    3.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    5.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0488    2.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    0.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  8  9  2  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 10 17  1  0  0  0  0
  1  2  1  0  0  0  0
  6  5  1  0  0  0  0
  3  4  1  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  6  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,120)
1450

>  <Formula> (1,120)
C15H16BrN5O6

>  <MolWeight> (1,120)
442.22144

>  <Cat> (1,120)
S4266

>  <Name> (1,120)
Brimonidine Tartrate

>  <Synonyms> (1,120)
UK 1434 Tartrate

>  <Target> (1,120)
Adrenergic Receptor

>  <Form> (1,120)
Tartrate

>  <CAS> (1,120)
70359-46-5

>  <URL> (1,120)
http://selleckchem.com/products/brimonidine-tartrate.html

$$$$
Buspirone hydrochloride.cdx
csChFnd80/02212513432D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.0094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5282    5.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    7.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8071    5.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    6.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0439    8.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6745    7.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 22 27  2  0  0  0  0
 18 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,121)
1451

>  <Formula> (1,121)
C21H32ClN5O2

>  <MolWeight> (1,121)
421.96408

>  <Cat> (1,121)
S4256

>  <Name> (1,121)
Buspirone HCl

>  <Synonyms> (1,121)
Buspirone hydrochloride

>  <Target> (1,121)
5-HT Receptor

>  <Form> (1,121)
Hydrochloride

>  <CAS> (1,121)
33386-08-2

>  <URL> (1,121)
http://selleckchem.com/products/buspirone-hcl.html

$$$$
Diacerein.cdx
csChFnd80/02212513432D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0538    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  7 19  2  0  0  0  0
 10 20  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,122)
1452

>  <Formula> (1,122)
C19H12O8

>  <MolWeight> (1,122)
368.29378

>  <Cat> (1,122)
S4267

>  <Name> (1,122)
Diacerein

>  <Synonyms> (1,122)
N/A

>  <Target> (1,122)
Interleukins

>  <Form> (1,122)
free base

>  <CAS> (1,122)
13739-02-1

>  <URL> (1,122)
http://selleckchem.com/products/diacerein.html

$$$$
RAPAFLO (silodosin).cdx
csChFnd80/02212513432D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    2.2024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.1076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    8.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   10.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242   10.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6599    5.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4828    6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6599    7.9426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0910    9.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4433    9.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8044   10.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1520   11.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 23  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,123)
1453

>  <Formula> (1,123)
C25H32F3N3O4

>  <MolWeight> (1,123)
495.5344896

>  <Cat> (1,123)
S1613

>  <Name> (1,123)
Silodosin

>  <Synonyms> (1,123)
KAD 3213, KMD 3213

>  <Target> (1,123)
Adrenergic Receptor

>  <Form> (1,123)
free base

>  <CAS> (1,123)
160970-54-7

>  <URL> (1,123)
http://selleckchem.com/products/Silodosin(Rapaflo).html

$$$$
Efaproxiral sodium.cdx
csChFnd80/02212513432D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3468    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3267    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8803    4.9108    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,124)
1455

>  <Formula> (1,124)
C20H22NNaO4

>  <MolWeight> (1,124)
363.38275

>  <Cat> (1,124)
S4263

>  <Name> (1,124)
Efaproxiral Sodium

>  <Synonyms> (1,124)
RSR13 Sodium

>  <Target> (1,124)
ROS

>  <Form> (1,124)
Sodium salt

>  <CAS> (1,124)
170787-99-2

>  <URL> (1,124)
http://selleckchem.com/products/efaproxiral-sodium.html

$$$$
Flufenamic acid.cdx
csChFnd80/02212513432D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    1.5876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,125)
1457

>  <Formula> (1,125)
C14H10F3NO2

>  <MolWeight> (1,125)
281.2299096

>  <Cat> (1,125)
S4268

>  <Name> (1,125)
Flufenamic acid

>  <Synonyms> (1,125)
N/A

>  <Target> (1,125)
Immunology & Inflammation related

>  <Form> (1,125)
free base

>  <CAS> (1,125)
530-78-9

>  <URL> (1,125)
http://selleckchem.com/products/flufenamic-acid.html

$$$$
Nicaraven.cdx
csChFnd80/02212513432D

 21 22  0  0  0  0  0  0  0  0999 V2000
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
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 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,126)
1459

>  <Formula> (1,126)
C15H16N4O2

>  <MolWeight> (1,126)
284.31314

>  <Cat> (1,126)
S4265

>  <Name> (1,126)
Nicaraven

>  <Synonyms> (1,126)
N/A

>  <Target> (1,126)
Others

>  <Form> (1,126)
free base

>  <CAS> (1,126)
79455-30-4

>  <URL> (1,126)
http://selleckchem.com/products/nicaraven.html

$$$$
Tamibarotene.cdx
csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    5.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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M  END
>  <Mol_ID> (1,127)
1460

>  <Formula> (1,127)
C22H25NO3

>  <MolWeight> (1,127)
351.4388

>  <Cat> (1,127)
S4260

>  <Name> (1,127)
Tamibarotene

>  <Synonyms> (1,127)
Am 80

>  <Target> (1,127)
Retinoid Receptor

>  <Form> (1,127)
free base

>  <CAS> (1,127)
94497-51-5

>  <URL> (1,127)
http://selleckchem.com/products/tamibarotene.html

$$$$
TTNPB.cdx
csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    2.4249    1.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
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  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 23 18  1  0  0  0  0
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M  END
>  <Mol_ID> (1,128)
1463

>  <Formula> (1,128)
C24H28O2

>  <MolWeight> (1,128)
348.47792

>  <Cat> (1,128)
S4627

>  <Name> (1,128)
TTNPB (Arotinoid Acid)

>  <Synonyms> (1,128)
Ro 13-7410, AGN-191183

>  <Target> (1,128)
Retinoid Receptor

>  <Form> (1,128)
free base

>  <CAS> (1,128)
71441-28-6

>  <URL> (1,128)
http://selleckchem.com/products/ttnpb-arotinoid-acid.html

$$$$
LX1606.cdx
csChFnd80/02212513432D

 53 56  0  0  0  0  0  0  0  0999 V2000
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   17.1617   11.2165    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    9.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    9.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 24  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
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 36 37  2  0  0  0  0
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 38 39  2  0  0  0  0
 39 35  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 41 42  2  0  0  0  0
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 47 48  1  0  0  0  0
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 48 50  1  0  0  0  0
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 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
M  END
>  <Mol_ID> (1,129)
1465

>  <Formula> (1,129)
C36H35ClF3N7O6

>  <MolWeight> (1,129)
754.1546096

>  <Cat> (1,129)
S2173

>  <Name> (1,129)
Telotristat Etiprate (LX 1606 Hippurate)

>  <Synonyms> (1,129)
N/A

>  <Target> (1,129)
Hydroxylase

>  <Form> (1,129)
Hippuric acid

>  <CAS> (1,129)
1137608-69-5

>  <URL> (1,129)
http://selleckchem.com/products/telotristat-etiprate-lx-1606-hippurate.html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/02212513432D

 79 85  0  0  0  0  0  0  0  0999 V2000
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   10.9213    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7055    8.4329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2749    9.7119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4520   10.8445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0597   10.6981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0214   12.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1985   13.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8062   13.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2368   11.8308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2778   10.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1197   11.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6271   11.9727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6755    9.6389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8395   10.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4069   12.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6749    9.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3725   10.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7676   10.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3725   12.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0055    7.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5256   11.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174    8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381   10.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1381   10.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8260   10.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.1365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    1.4389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8371    2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1542    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3666    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9460    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7831    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9913    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3666    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 11 33  1  1  0  0  0
 34  1  1  6  0  0  0
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 35 36  1  0  0  0  0
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M  END
>  <Mol_ID> (1,130)
1466

>  <Formula> (1,130)
C53H66N4O20

>  <MolWeight> (1,130)
1079.10594

>  <Cat> (1,130)
S4269

>  <Name> (1,130)
Vinorelbine ditartrate (KW-2307)

>  <Synonyms> (1,130)
Nor-5'-anhydrovinblastine ditartrate,KW-2307

>  <Target> (1,130)
Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (1,130)
ditartrate

>  <CAS> (1,130)
125317-39-7

>  <URL> (1,130)
http://selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/02212513432D

 33 33  0  0  0  0  0  0  0  0999 V2000
    6.0706    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3537    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
  9 10  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,131)
1467

>  <Formula> (1,131)
C25H35ClN4O2S

>  <MolWeight> (1,131)
491.089

>  <Cat> (1,131)
S4900

>  <Name> (1,131)
Tenovin-6

>  <Synonyms> (1,131)
N/A

>  <Target> (1,131)
Dehydrogenase,p53,Sirtuin

>  <Form> (1,131)
free base

>  <CAS> (1,131)
1011557-82-6

>  <URL> (1,131)
http://selleckchem.com/products/tenovin-6.html

$$$$
Almorexant HCl.cdx
csChFnd80/02212513432D

 38 40  0  0  0  0  0  0  0  0999 V2000
    4.8371   12.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    9.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620   12.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   12.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    8.5024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2620    6.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    5.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    4.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4122    7.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    2.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 17  2  0  0  0  0
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 19 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,132)
1468

>  <Formula> (1,132)
C29H32ClF3N2O3

>  <MolWeight> (1,132)
549.0241896

>  <Cat> (1,132)
S2160

>  <Name> (1,132)
Almorexant HCl

>  <Synonyms> (1,132)
ACT-078573 HCl

>  <Target> (1,132)
OX Receptor

>  <Form> (1,132)
Hydrochloride

>  <CAS> (1,132)
913358-93-7

>  <URL> (1,132)
http://selleckchem.com/products/almorexant-hcl.html

$$$$
Oxiracetam.cdx
csChFnd80/02212513432D

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    1.5135    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845    4.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497    4.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    5.6560    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2202    5.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    3.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    2.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,133)
1469

>  <Formula> (1,133)
C6H10N2O3

>  <MolWeight> (1,133)
158.1552

>  <Cat> (1,133)
S4270

>  <Name> (1,133)
Oxiracetam

>  <Synonyms> (1,133)
ISF 2522

>  <Target> (1,133)
GABA Receptor

>  <Form> (1,133)
free base

>  <CAS> (1,133)
62613-82-5

>  <URL> (1,133)
http://selleckchem.com/products/oxiracetam.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/02212513432D

 68 75  0  0  0  0  0  0  0  0999 V2000
    5.3471    4.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3371    3.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894    3.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0517    5.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618    6.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    3.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635    2.9336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515    3.8146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4498    5.1217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4397    6.1116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8041    7.3590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    7.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2024    5.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8378    6.0383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6003    7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9647    8.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5666    8.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2002    4.6860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3038    3.4523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9365    1.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5842    1.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515    2.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9414    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6525    1.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5162    2.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5525    4.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8021    4.7593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1901    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1801    6.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229    6.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7330    7.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    5.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    6.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    5.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    4.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    9.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    7.4334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   11.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    9.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520   10.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0043   10.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167    9.9100    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.0752    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652    7.2901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5167    8.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6167    9.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4175    7.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3167    8.6976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0167    9.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6690    9.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6590   10.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652    6.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8906    8.8479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.1030    9.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5383    8.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2529    7.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1906   10.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 16 20  1  0  0  0  0
 10 21  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 20 30  1  1  0  0  0
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 31 33  1  0  0  0  0
 12 34  1  6  0  0  0
 16 35  1  6  0  0  0
 35 36  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 39 40  1  0  0  0  0
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 39 42  2  0  0  0  0
 38 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 38  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 45  1  0  0  0  0
 43 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 37 54  1  0  0  0  0
 54 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 55  1  0  0  0  0
 53 57  1  0  0  0  0
 55 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  1  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 55 63  1  6  0  0  0
 64 65  2  0  0  0  0
 64 66  2  0  0  0  0
 64 67  1  0  0  0  0
 64 68  1  0  0  0  0
M  END
>  <Mol_ID> (1,134)
1470

>  <Formula> (1,134)
C46H58N4O14S

>  <MolWeight> (1,134)
923.03612

>  <Cat> (1,134)
S1241

>  <Name> (1,134)
Vincristine (NSC-67574) sulfate

>  <Synonyms> (1,134)
Leurocristine, Oncovin, NSC-67574, 22-Oxovincaleukoblastine

>  <Target> (1,134)
Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (1,134)
free base

>  <CAS> (1,134)
2068-78-2

>  <URL> (1,134)
http://selleckchem.com/products/Vincristine-Sulfate.html

$$$$
Tenatoprazole.cdx
csChFnd80/02212513432D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4303    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    0.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1833    0.2572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0095    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900    2.5225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4095    1.3854    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
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   10.5096    2.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1104    0.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6096    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3095    2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6095    3.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2096    3.8082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7096    2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
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 20 14  1  0  0  0  0
 16 21  1  0  0  0  0
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M  END
>  <Mol_ID> (1,135)
1471

>  <Formula> (1,135)
C16H18N4O3S

>  <MolWeight> (1,135)
346.40412

>  <Cat> (1,135)
S4212

>  <Name> (1,135)
Tenatoprazole

>  <Synonyms> (1,135)
TU-199,STU-Na

>  <Target> (1,135)
ATPase,Proton Pump

>  <Form> (1,135)
free base

>  <CAS> (1,135)
113712-98-4

>  <URL> (1,135)
http://selleckchem.com/products/tenatoprazole.html

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/02212513432D

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    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 10  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 14 27  2  0  0  0  0
 14 28  2  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 15  1  0  0  0  0
 17 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,136)
1472

>  <Formula> (1,136)
C19H20F3IN2O5S

>  <MolWeight> (1,136)
572.3371796

>  <Cat> (1,136)
S1089

>  <Name> (1,136)
Refametinib (RDEA119)

>  <Synonyms> (1,136)
Bay 86-9766

>  <Target> (1,136)
MEK

>  <Form> (1,136)
free base

>  <CAS> (1,136)
923032-37-5

>  <URL> (1,136)
http://selleckchem.com/products/refametinib-rdea119-bay86-9766.html

$$$$
Meclofenoxate HCl.cdx
csChFnd80/02212513432D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9514    1.9250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,137)
1473

>  <Formula> (1,137)
C12H17Cl2NO3

>  <MolWeight> (1,137)
294.17428

>  <Cat> (1,137)
S4280

>  <Name> (1,137)
Meclofenoxate (Centrophenoxine) HCl

>  <Synonyms> (1,137)
Centrophenoxine

>  <Target> (1,137)
Transferase

>  <Form> (1,137)
Hydrochloride

>  <CAS> (1,137)
3685-84-5

>  <URL> (1,137)
http://selleckchem.com/products/meclofenoxate-centrophenoxine-hci.html

$$$$
Ospemifene.cdx
csChFnd80/02212513432D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 16 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 16  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,138)
1474

>  <Formula> (1,138)
C24H23ClO2

>  <MolWeight> (1,138)
378.89122

>  <Cat> (1,138)
S4285

>  <Name> (1,138)
Ospemifene

>  <Synonyms> (1,138)
FC-1271a

>  <Target> (1,138)
Estrogen/progestogen Receptor

>  <Form> (1,138)
free base

>  <CAS> (1,138)
128607-22-7

>  <URL> (1,138)
http://selleckchem.com/products/ospemifene.html

$$$$
Nelfinavir mesylate .cdx
csChFnd80/02212513432D

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2587    9.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
  5 34  1  6  0  0  0
  4 35  1  6  0  0  0
 25 36  2  0  0  0  0
 24 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 24  1  0  0  0  0
 11 42  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 44 47  2  0  0  0  0
M  END
>  <Mol_ID> (1,139)
1475

>  <Formula> (1,139)
C33H49N3O7S2

>  <MolWeight> (1,139)
663.88806

>  <Cat> (1,139)
S4282

>  <Name> (1,139)
Nelfinavir (AG 1343) Mesylate

>  <Synonyms> (1,139)
Viracept, AG1343

>  <Target> (1,139)
COVID-19,HIV Protease

>  <Form> (1,139)
Mesylate

>  <CAS> (1,139)
159989-65-8

>  <URL> (1,139)
http://selleckchem.com/products/nelfinavir-mesylate.html

$$$$
Carteolol hydrochloride.cdx
csChFnd80/02212513432D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,140)
1477

>  <Formula> (1,140)
C16H25ClN2O3

>  <MolWeight> (1,140)
328.8343

>  <Cat> (1,140)
S4278

>  <Name> (1,140)
Carteolol HCl

>  <Synonyms> (1,140)
Carteolol hydrochloride,OPC-1085 hydrochloride

>  <Target> (1,140)
Adrenergic Receptor

>  <Form> (1,140)
Hydrochloride

>  <CAS> (1,140)
51781-21-6

>  <URL> (1,140)
http://selleckchem.com/products/carteolol-hci.html

$$$$
Cyclobenzaprine HCl.cdx
csChFnd80/02212513432D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    4.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    5.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    7.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    7.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    3.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6765    4.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    5.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    2.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2342    1.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5983    1.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9361    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9504    3.6253    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  2  1  0  0  0  0
  3 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  CFW  17 B_NG_STER 2
M  END
>  <Mol_ID> (1,141)
1479

>  <Formula> (1,141)
C20H22ClN

>  <MolWeight> (1,141)
311.84838

>  <Cat> (1,141)
S4283

>  <Name> (1,141)
Cyclobenzaprine HCl

>  <Synonyms> (1,141)
Cyclobenzaprine hydrochloride

>  <Target> (1,141)
5-HT Receptor

>  <Form> (1,141)
Hydrochloride

>  <CAS> (1,141)
6202-23-9

>  <URL> (1,141)
http://selleckchem.com/products/cyclobenzaprine-hci.html

$$$$
Chloroambucil.cdx
csChFnd80/02212513432D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,142)
1481

>  <Formula> (1,142)
C14H19Cl2NO2

>  <MolWeight> (1,142)
304.21216

>  <Cat> (1,142)
S4288

>  <Name> (1,142)
Chloroambucil

>  <Synonyms> (1,142)
Chlorambucil,CB-1348,WR-139013

>  <Target> (1,142)
DNA/RNA Synthesis

>  <Form> (1,142)
free base

>  <CAS> (1,142)
305-03-3

>  <URL> (1,142)
http://selleckchem.com/products/chloroambucil.html

$$$$
Bambuterol HCl.cdx
csChFnd80/02212513432D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5689    4.5712    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,143)
1482

>  <Formula> (1,143)
C18H30ClN3O5

>  <MolWeight> (1,143)
403.9009

>  <Cat> (1,143)
S4277

>  <Name> (1,143)
Bambuterol HCl

>  <Synonyms> (1,143)
Bambuterol hydrochloride,KWD-2183 hydrochloride

>  <Target> (1,143)
Adrenergic Receptor

>  <Form> (1,143)
Hydrochloride

>  <CAS> (1,143)
81732-46-9

>  <URL> (1,143)
http://selleckchem.com/products/bambuterol-hci.html

$$$$
MetoclopraMide HCl.cdx
csChFnd80/02212513432D

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7161    0.8470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  2  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,144)
1484

>  <Formula> (1,144)
C14H23Cl2N3O2

>  <MolWeight> (1,144)
336.25732

>  <Cat> (1,144)
S4289

>  <Name> (1,144)
Metoclopramide HCl

>  <Synonyms> (1,144)
Metoclopramide hydrochloride

>  <Target> (1,144)
Dopamine Receptor

>  <Form> (1,144)
Hydrochloride

>  <CAS> (1,144)
7232-21-5

>  <URL> (1,144)
http://selleckchem.com/products/metoclopramide-hcl.html

$$$$
Diphenidol hydrochloride.cdx
csChFnd80/02212513432D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    3.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2811    3.0028    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,145)
1486

>  <Formula> (1,145)
C21H28ClNO

>  <MolWeight> (1,145)
345.90612

>  <Cat> (1,145)
S4292

>  <Name> (1,145)
Diphenidol HCl

>  <Synonyms> (1,145)
Diphenidol hydrochloride

>  <Target> (1,145)
AChR

>  <Form> (1,145)
Hydrochloride

>  <CAS> (1,145)
3254-89-5

>  <URL> (1,145)
http://selleckchem.com/products/diphenidol-hcl.html

$$$$
Dicoumarol.cdx
csChFnd80/02212513432D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8511    4.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    4.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9935    3.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6148    3.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2721    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7510    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8511    5.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4723    5.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7149    4.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 14  2  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 19 25  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,146)
1487

>  <Formula> (1,146)
C19H12O6

>  <MolWeight> (1,146)
336.29498

>  <Cat> (1,146)
S4299

>  <Name> (1,146)
Dicoumarol

>  <Synonyms> (1,146)
Dicumarol

>  <Target> (1,146)
PDHK

>  <Form> (1,146)
free base

>  <CAS> (1,146)
66-76-2

>  <URL> (1,146)
http://selleckchem.com/products/dicoumarol.html

$$$$
Procainamide hydrochloride.cdx
csChFnd80/02212513432D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761    4.9980    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,147)
1488

>  <Formula> (1,147)
C13H22ClN3O

>  <MolWeight> (1,147)
271.78628

>  <Cat> (1,147)
S4294

>  <Name> (1,147)
Procainamide HCl

>  <Synonyms> (1,147)
N/A

>  <Target> (1,147)
DNA Methyltransferase,Sodium Channel

>  <Form> (1,147)
Hydrochloride

>  <CAS> (1,147)
614-39-1

>  <URL> (1,147)
http://selleckchem.com/products/procainamide-hcl.html

$$$$
Labetalol hydrochloride.cdx
csChFnd80/02212513432D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.9680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.9680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 19  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,148)
1489

>  <Formula> (1,148)
C19H25ClN2O3

>  <MolWeight> (1,148)
364.8664

>  <Cat> (1,148)
S4291

>  <Name> (1,148)
Labetalol HCl

>  <Synonyms> (1,148)
AH-5158 hydrochloride,Labetalol hydrochloride,Sch-15719W

>  <Target> (1,148)
Adrenergic Receptor

>  <Form> (1,148)
Hydrochloride

>  <CAS> (1,148)
32780-64-6

>  <URL> (1,148)
http://selleckchem.com/products/labetalol-hcl.html

$$$$
Meclofenamate sodium.cdx
csChFnd80/02212513432D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 16  1  0  0  0  0
  4 17  1  0  0  0  0
  3 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,149)
1490

>  <Formula> (1,149)
C14H10Cl2NNaO2

>  <MolWeight> (1,149)
318.13047

>  <Cat> (1,149)
S4295

>  <Name> (1,149)
Meclofenamate Sodium

>  <Synonyms> (1,149)
CI 583

>  <Target> (1,149)
COX,FTO

>  <Form> (1,149)
Sodium Salt

>  <CAS> (1,149)
6385-02-0

>  <URL> (1,149)
http://selleckchem.com/products/meclofenamate-sodium.html

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/02212513432D

 86 85  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    9.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    6.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328    8.9122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3452    9.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    8.9122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7701    9.6122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9826    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    9.6122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4074    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8323    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0447    9.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2572    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4696    9.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    7.5122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701   11.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950   11.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    7.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2572    7.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    6.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9826   11.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074   11.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3423   10.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7472   10.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3478    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5644    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7811    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5644    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7105    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,150)
1492

>  <Formula> (1,150)
C64H110N6O16

>  <MolWeight> (1,150)
1219.5888

>  <Cat> (1,150)
S2199

>  <Name> (1,150)
Aliskiren Hemifumarate

>  <Synonyms> (1,150)
CGP 60536 hemifumarate, CGP60536B hemifumarate, SPP 100 hemifumarate

>  <Target> (1,150)
RAAS

>  <Form> (1,150)
fumarate salt

>  <CAS> (1,150)
173334-58-2

>  <URL> (1,150)
http://selleckchem.com/products/Aliskiren-hemifumarate.html

$$$$
Bepotastine besilate.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,151)
1493

>  <Formula> (1,151)
C27H31ClN2O6S

>  <MolWeight> (1,151)
547.06284

>  <Cat> (1,151)
S3037

>  <Name> (1,151)
Bepotastine Besilate

>  <Synonyms> (1,151)
TAU 284

>  <Target> (1,151)
COVID-19,Histamine Receptor

>  <Form> (1,151)
Besilate salt

>  <CAS> (1,151)
190786-44-8

>  <URL> (1,151)
http://selleckchem.com/products/bepotastine-besilate.html

$$$$
BIBW2992 (Afatinib).cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,152)
1494

>  <Formula> (1,152)
C24H25ClFN5O3

>  <MolWeight> (1,152)
485.9384032

>  <Cat> (1,152)
S1011

>  <Name> (1,152)
Afatinib (BIBW2992)

>  <Synonyms> (1,152)
BIBW2992

>  <Target> (1,152)
Autophagy,EGFR,HER2

>  <Form> (1,152)
Free Base

>  <CAS> (1,152)
850140-72-6

>  <URL> (1,152)
http://selleckchem.com/products/BIBW2992.html

$$$$
Daptomycin.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,153)
1495

>  <Formula> (1,153)
C72H101N17O26

>  <MolWeight> (1,153)
1620.67064

>  <Cat> (1,153)
S1373

>  <Name> (1,153)
Daptomycin (LY146032)

>  <Synonyms> (1,153)
Cubicin,LY146032

>  <Target> (1,153)
Antibiotics,Antibiotics for Mammalian Cell Culture,Bacterial,DNA/RNA Synthesis

>  <Form> (1,153)
free base

>  <CAS> (1,153)
103060-53-3

>  <URL> (1,153)
http://selleckchem.com/products/Daptomycin.html

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,154)
1498

>  <Formula> (1,154)
C22H26ClF2NO4

>  <MolWeight> (1,154)
441.8959464

>  <Cat> (1,154)
S1549

>  <Name> (1,154)
Nebivolol hydrochloride (R-65824)

>  <Synonyms> (1,154)
R-65824 hydrochloride

>  <Target> (1,154)
Adrenergic Receptor

>  <Form> (1,154)
Hydrochloride

>  <CAS> (1,154)
152520-56-4

>  <URL> (1,154)
http://selleckchem.com/products/Nebivolol(Bystolic).html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/02212513432D

 58 61  0  0  0  0  0  0  0  0999 V2000
    2.4165   14.3134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165   12.9134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289   12.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.9134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413   14.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   15.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   15.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   12.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   12.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   10.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.1182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413   10.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   10.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6742   10.1182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8825   10.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907   10.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989   10.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0576    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3576    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2576    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9576    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9576    5.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    5.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    7.1331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    7.8331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9576    9.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    9.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327    9.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327    7.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    8.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   12.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    8.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113    8.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    8.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    1.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1658    5.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    5.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5576    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8624    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0475    1.4307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576    7.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    6.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    3.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
  4  9  1  1  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
 12 41  1  6  0  0  0
 15 42  1  6  0  0  0
 14 43  1  6  0  0  0
 19 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 26 47  1  6  0  0  0
 47 48  1  0  0  0  0
 32 49  1  1  0  0  0
 49 50  1  0  0  0  0
 33 51  2  0  0  0  0
 34 52  2  0  0  0  0
 29 53  1  1  0  0  0
 30 54  1  1  0  0  0
 27 55  1  1  0  0  0
 36 56  1  1  0  0  0
 56 41  1  0  0  0  0
 56 57  2  0  0  0  0
 24 58  1  6  0  0  0
M  END
>  <Mol_ID> (1,155)
1499

>  <Formula> (1,155)
C44H69NO12

>  <MolWeight> (1,155)
804.01816

>  <Cat> (1,155)
S5003

>  <Name> (1,155)
Tacrolimus (FK506)

>  <Synonyms> (1,155)
FK506, FR900506, Fujimycin, Prograf

>  <Target> (1,155)
Autophagy,FKBP,phosphatase

>  <Form> (1,155)
free base

>  <CAS> (1,155)
104987-11-3

>  <URL> (1,155)
http://selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
Rosuvastatin calcium.cdx
csChFnd80/02212513432D

 67 68  0  0  0  0  0  0  0  0999 V2000
    2.6124    4.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4706    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4706    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6831    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8955    7.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1079    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3204    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5328    7.0146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3204    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4748    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4748    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9039    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8955    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1039    4.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1039    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8872    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6706    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6706    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8872    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8872    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0997    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6748    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2457    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2457    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0333    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8208    7.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6084    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3960    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.7163    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2415    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8208    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9160    7.7341    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  4 20  1  0  0  0  0
  2 21  1  0  0  0  0
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 15 33  1  1  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 39 40  1  0  0  0  0
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 38 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 37 53  1  0  0  0  0
 35 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  2  0  0  0  0
 55 59  2  0  0  0  0
 53 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 53  1  0  0  0  0
 62 65  1  0  0  0  0
 48 66  1  6  0  0  0
M  END
>  <Mol_ID> (1,156)
1500

>  <Formula> (1,156)
C44H54CaF2N6O12S2

>  <MolWeight> (1,156)
1001.1373664

>  <Cat> (1,156)
S2169

>  <Name> (1,156)
Rosuvastatin (ZD4522) calcium

>  <Synonyms> (1,156)
ZD4522 calcium

>  <Target> (1,156)
COVID-19,HMG-CoA Reductase

>  <Form> (1,156)
Calcium salt

>  <CAS> (1,156)
147098-20-2

>  <URL> (1,156)
http://selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

$$$$
Temsirolimus.cdx
csChFnd80/02212513432D

 73 76  0  0  0  0  0  0  0  0999 V2000
   10.5798   10.2237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4144   10.9995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5035   12.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3348   13.1731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1584   10.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242   14.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499   15.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   14.7275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8943   13.3173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0710   12.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   12.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   15.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635   14.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057   15.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579   11.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777   13.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   15.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624   16.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505   16.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667   17.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8344   10.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9997   10.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2543   10.6905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9125    8.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4197    9.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5827    8.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    8.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1584    8.8188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9383   10.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216    8.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9387    8.1145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0574   11.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3707    6.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1538    6.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4106    1.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6703    1.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3435   12.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3304    8.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4958    7.7416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0759    7.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7532    8.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4066    6.3445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5720    5.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4828    4.1715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6481    3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1565    5.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9867    6.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8275    6.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2282    3.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178    3.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3565    4.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4727    0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9394    1.2887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 11  1  1  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  1 27  1  6  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29  5  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
  2 34  1  6  0  0  0
 28 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
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 41 47  1  1  0  0  0
 44 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
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 26 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  1  1  0  0  0
 58 61  1  0  0  0  0
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M  END
>  <Mol_ID> (1,157)
1502

>  <Formula> (1,157)
C56H87NO16

>  <MolWeight> (1,157)
1030.28708

>  <Cat> (1,157)
S1044

>  <Name> (1,157)
Temsirolimus (CCI-779)

>  <Synonyms> (1,157)
NSC 683864,CCI-779

>  <Target> (1,157)
Apoptosis related,Autophagy,mTOR

>  <Form> (1,157)
free base

>  <CAS> (1,157)
162635-04-3

>  <URL> (1,157)
http://selleckchem.com/products/Temsirolimus.html

$$$$
Mupirocin .cdx
csChFnd80/02212513432D

 37 38  0  0  0  0  0  0  0  0999 V2000
    7.3070    3.7256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4543    2.3288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7382    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8805    2.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    3.9813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4430    4.5516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2975    5.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0307    4.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    4.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1366    4.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2679    5.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2850    2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5471    4.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6824    5.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6986    3.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9578    4.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0892    5.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3684    5.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4998    5.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7790    5.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9105    6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1897    5.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3211    6.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6003    5.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7359    6.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7521    4.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232    1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432    2.0719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3758    3.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    2.1020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4543    0.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    3.4383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.3997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2122    2.0995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    3.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  1  8  1  1  0  0  0
  5  9  1  6  0  0  0
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  2 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 28  1  0  0  0  0
  2 31  1  1  0  0  0
 30 32  1  1  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 33 36  1  1  0  0  0
 34 37  1  6  0  0  0
M  END
>  <Mol_ID> (1,158)
1503

>  <Formula> (1,158)
C26H44O9

>  <MolWeight> (1,158)
500.62216

>  <Cat> (1,158)
S4297

>  <Name> (1,158)
Mupirocin

>  <Synonyms> (1,158)
BRL-4910A,Pseudomonic acid

>  <Target> (1,158)
DNA/RNA Synthesis

>  <Form> (1,158)
free base

>  <CAS> (1,158)
12650-69-0

>  <URL> (1,158)
http://selleckchem.com/products/mupirocin.html

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/02212513432D

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    6.0538   10.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7623   14.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7553    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  4 13  1  0  0  0  0
  9 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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>  <Mol_ID> (1,159)
1507

>  <Formula> (1,159)
C25H31N7O6

>  <MolWeight> (1,159)
525.55694

>  <Cat> (1,159)
S2018

>  <Name> (1,159)
ENMD-2076 L-(+)-Tartaric acid

>  <Synonyms> (1,159)
N/A

>  <Target> (1,159)
Aurora Kinase,FLT3,VEGFR

>  <Form> (1,159)
free base

>  <CAS> (1,159)
1291074-87-7

>  <URL> (1,159)
http://selleckchem.com/products/enmd-2076-l-tartaric-acid.html

$$$$
WAY 100635 meleate.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,160)
1513

>  <Formula> (1,160)
C29H38N4O6

>  <MolWeight> (1,160)
538.63522

>  <Cat> (1,160)
S2663

>  <Name> (1,160)
WAY-100635 Maleate

>  <Synonyms> (1,160)
N/A

>  <Target> (1,160)
5-HT Receptor

>  <Form> (1,160)
Maleate

>  <CAS> (1,160)
1092679-51-0

>  <URL> (1,160)
http://selleckchem.com/products/way-100635.html

$$$$
PF-2341066.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,161)
1514

>  <Formula> (1,161)
C21H22Cl2FN5O

>  <MolWeight> (1,161)
450.3366832

>  <Cat> (1,161)
S1068

>  <Name> (1,161)
Crizotinib (PF-02341066)

>  <Synonyms> (1,161)
PF-02341066

>  <Target> (1,161)
ALK,Autophagy,c-Met,ROS1

>  <Form> (1,161)
free base

>  <CAS> (1,161)
877399-52-5

>  <URL> (1,161)
http://selleckchem.com/products/PF-2341066.html

$$$$
Eltrombopag diethanolamine salt.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,162)
1515

>  <Formula> (1,162)
C29H36N6O6

>  <MolWeight> (1,162)
564.63274

>  <Cat> (1,162)
S2229

>  <Name> (1,162)
Eltrombopag (SB497115) Olamine

>  <Synonyms> (1,162)
SB-497115-GR, Revolade, Promacta,Promacta Olamine

>  <Target> (1,162)
TpoR

>  <Form> (1,162)
diolamine

>  <CAS> (1,162)
496775-62-3

>  <URL> (1,162)
http://selleckchem.com/products/Eltrombopag-SB-497115-GR.html

$$$$
Eltrombopag (Promacta).cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,163)
1516

>  <Formula> (1,163)
C25H22N4O4

>  <MolWeight> (1,163)
442.46658

>  <Cat> (1,163)
S4502

>  <Name> (1,163)
Eltrombopag

>  <Synonyms> (1,163)
SB-497115

>  <Target> (1,163)
TpoR

>  <Form> (1,163)
Free Base

>  <CAS> (1,163)
496775-61-2

>  <URL> (1,163)
http://selleckchem.com/products/eltrombopag.html

$$$$
S3027.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,164)
1518

>  <Formula> (1,164)
C30H30CaO8

>  <MolWeight> (1,164)
558.6324

>  <Cat> (1,164)
S3027

>  <Name> (1,164)
Fenoprofen calcium hydrate

>  <Synonyms> (1,164)
Fenoprofen calcium salt dihydrate,Feprona dihydrate,Progesic dihydrate

>  <Target> (1,164)
Immunology & Inflammation related

>  <Form> (1,164)
Calcium dihydrate salt

>  <CAS> (1,164)
71720-56-4, 53746-45-5

>  <URL> (1,164)
http://selleckchem.com/products/fenoprofen-calcium-hydrate.html

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,165)
1522

>  <Formula> (1,165)
C32H34O10

>  <MolWeight> (1,165)
578.60636

>  <Cat> (1,165)
S2303

>  <Name> (1,165)
Gossypol Acetate

>  <Synonyms> (1,165)
Gossypol Acetic acid, Pogosin, AT101

>  <Target> (1,165)
Dehydrogenase

>  <Form> (1,165)
Acetate

>  <CAS> (1,165)
12542-36-8

>  <URL> (1,165)
https://www.selleckchem.com/products/gossypol-acetate.html

$$$$
S1096-JNJ26481585.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,166)
1523

>  <Formula> (1,166)
C21H28Cl2N6O2

>  <MolWeight> (1,166)
467.39202

>  <Cat> (1,166)
S1096

>  <Name> (1,166)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (1,166)
N/A

>  <Target> (1,166)
HDAC

>  <Form> (1,166)
Dihydrochloride

>  <CAS> (1,166)
875320-31-3

>  <URL> (1,166)
http://selleckchem.com/products/JNJ-26481585.html

$$$$
BMS-599626 (AC480).cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,167)
1524

>  <Formula> (1,167)
C27H27FN8O3

>  <MolWeight> (1,167)
530.5534832

>  <Cat> (1,167)
S1056

>  <Name> (1,167)
AC480 (BMS-599626)

>  <Synonyms> (1,167)
N/A

>  <Target> (1,167)
EGFR,HER2

>  <Form> (1,167)
free base

>  <CAS> (1,167)
714971-09-2

>  <URL> (1,167)
http://selleckchem.com/products/BMS-599626.html

$$$$
6-Mercaptopurine monohydrate.cdx
csChFnd80/02212513432D

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    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  9  5  1  0  0  0  0
  4  7  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,168)
1525

>  <Formula> (1,168)
C5H6N4OS

>  <MolWeight> (1,168)
170.19234

>  <Cat> (1,168)
S4504

>  <Name> (1,168)
6-Mercaptopurine (6-MP) Monohydrate

>  <Synonyms> (1,168)
N/A

>  <Target> (1,168)
DNA/RNA Synthesis

>  <Form> (1,168)
free base

>  <CAS> (1,168)
6112-76-1

>  <URL> (1,168)
http://selleckchem.com/products/6-mercaptopurine-6-mp-monohydrate.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/02212513432D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,169)
1527

>  <Formula> (1,169)
C21H20ClNO5

>  <MolWeight> (1,169)
401.8402

>  <Cat> (1,169)
S1230

>  <Name> (1,169)
Flavopiridol (L86-8275)

>  <Synonyms> (1,169)
NSC 649890 HCl, HMR-1275, Alvocidib

>  <Target> (1,169)
Autophagy,CDK,HIV

>  <Form> (1,169)
Free Base

>  <CAS> (1,169)
146426-40-6

>  <URL> (1,169)
http://selleckchem.com/products/Flavopiridol.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/02212513432D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,170)
1528

>  <Formula> (1,170)
C32H37NO8

>  <MolWeight> (1,170)
563.63808

>  <Cat> (1,170)
S1238

>  <Name> (1,170)
Tamoxifen (ICI 46474)

>  <Synonyms> (1,170)
ICI 46474, (Z)-Tamoxifen, trans-Tamoxifen

>  <Target> (1,170)
Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,ATPase,Autophagy,Estrogen/progestogen Receptor,HSP (HSP90)

>  <Form> (1,170)
Free Base

>  <CAS> (1,170)
10540-29-1

>  <URL> (1,170)
http://selleckchem.com/products/Nolvadex.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/02212513432D

 67 74  0  0  0  0  0  0  0  0999 V2000
   10.3017    8.1853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5141    8.8853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2230   10.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307   10.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2613    9.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456    8.4527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8860    9.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5949   10.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2634   11.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    9.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6615   11.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3745   10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    6.7853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5141    6.0853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7266    6.7853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7165    5.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0587    5.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4311    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5041    5.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    4.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3059    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7223    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7223    2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9017    8.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9017    6.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3017    5.3853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9017    4.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4768    8.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4768    6.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6892    6.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    6.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    4.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    9.6688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   10.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   11.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   13.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521   13.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832   14.8778    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    7.3479   15.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744   10.8014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6720   12.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671   12.0096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0570   12.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2814   14.1311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3776   14.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6237   14.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6337   13.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671   10.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957   14.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416    5.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540    6.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    5.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    6.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  2 10  1  6  0  0  0
  6 12  1  6  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  6  1  0  0  0  0
 15 16  1  1  0  0  0
 14 20  1  1  0  0  0
 14 21  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
 26 27  1  0  0  0  0
 13 28  1  1  0  0  0
 27 29  1  0  0  0  0
 25 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 26  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 44 40  1  0  0  0  0
 44 45  1  0  0  0  0
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 47 48  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 49 31  1  6  0  0  0
 48 53  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 56  1  6  0  0  0
 51 57  1  6  0  0  0
 47 58  1  0  0  0  0
 51 58  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 59 62  1  0  0  0  0
 49 60  1  1  0  0  0
 11 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 55 56  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  2  0  0  0  0
 63 66  1  0  0  0  0
 63 67  1  0  0  0  0
M  END
>  <Mol_ID> (1,171)
1529

>  <Formula> (1,171)
C46H60N4O13S

>  <MolWeight> (1,171)
909.0526

>  <Cat> (1,171)
S4505

>  <Name> (1,171)
Vinblastine (NSC-49842) sulfate

>  <Synonyms> (1,171)
Vincaleukoblastine sulfate salt, 29060-LE, Exal, Velban, Velbe

>  <Target> (1,171)
AChR,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (1,171)
sulfate

>  <CAS> (1,171)
143-67-9

>  <URL> (1,171)
http://selleckchem.com/products/vinblastine-sulfate.html

$$$$
Acetazolamide.cdx
csChFnd80/02212513432D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.7037    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.9301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689    1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    3.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3027    1.3338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    1.3069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7281    2.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8774    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6365    0.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    3.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,172)
1530

>  <Formula> (1,172)
C4H6N4O3S2

>  <MolWeight> (1,172)
222.24544

>  <Cat> (1,172)
S4506

>  <Name> (1,172)
Acetazolamide

>  <Synonyms> (1,172)
Diamox

>  <Target> (1,172)
Carbonic Anhydrase

>  <Form> (1,172)
free base

>  <CAS> (1,172)
59-66-5

>  <URL> (1,172)
http://selleckchem.com/products/acetazolamide.html

$$$$
17-Hydroxyprogesterone.cdx
csChFnd80/02212513432D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1019    7.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  6  0  0  0
 11 23  1  6  0  0  0
 10 24  1  6  0  0  0
  5 25  1  1  0  0  0
 12 26  1  1  0  0  0
  9 27  1  1  0  0  0
M  END
>  <Mol_ID> (1,173)
1532

>  <Formula> (1,173)
C21H30O3

>  <MolWeight> (1,173)
330.4611

>  <Cat> (1,173)
S4507

>  <Name> (1,173)
17-Hydroxyprogesterone

>  <Synonyms> (1,173)
N/A

>  <Target> (1,173)
Estrogen/progestogen Receptor

>  <Form> (1,173)
free base

>  <CAS> (1,173)
68-96-2

>  <URL> (1,173)
http://selleckchem.com/products/17-hydroxyprogesterone.html

$$$$
Cefotaxime sodium.cdx
csChFnd80/02212513432D

 32 33  0  0  0  0  0  0  0  0999 V2000
    9.7458    4.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7458    5.6329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9570    3.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343    5.6329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9620    6.3353    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1824    4.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9570    2.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444    3.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444    6.6228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1849    5.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3948    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1657    1.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7408    1.4234    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9921    6.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3948    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021    7.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297    4.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6054    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    6.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645    8.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6054    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8168    2.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349    7.7239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    5.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168    8.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768    7.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298    5.7022    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   10.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3834    6.9851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2159    1.2189    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,174)
1534

>  <Formula> (1,174)
C16H16N5NaO7S2

>  <MolWeight> (1,174)
477.44731

>  <Cat> (1,174)
S4517

>  <Name> (1,174)
Cefotaxime sodium

>  <Synonyms> (1,174)
HR-756

>  <Target> (1,174)
Antibiotics,Antibiotics for Plant Cell Culture,Bacterial

>  <Form> (1,174)
Sodium Salt

>  <CAS> (1,174)
64485-93-4

>  <URL> (1,174)
http://selleckchem.com/products/cefotaxime-sodium.html

$$$$
Fenofibric acid.cdx
csChFnd80/02212513432D

 22 23  0  0  0  0  0  0  0  0999 V2000
   10.8828    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    1.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6741    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1684    3.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6078    3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2569    2.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    3.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527    3.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    5.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,175)
1537

>  <Formula> (1,175)
C17H15ClO4

>  <MolWeight> (1,175)
318.7516

>  <Cat> (1,175)
S4527

>  <Name> (1,175)
Fenofibric acid

>  <Synonyms> (1,175)
NSC 281318, Trilipix, FNF acid

>  <Target> (1,175)
PPAR

>  <Form> (1,175)
free base

>  <CAS> (1,175)
42017-89-0

>  <URL> (1,175)
http://selleckchem.com/products/fenofibric-acid.html

$$$$
Fenbufen.cdx
csChFnd80/02212513432D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,176)
1538

>  <Formula> (1,176)
C16H14O3

>  <MolWeight> (1,176)
254.28056

>  <Cat> (1,176)
S4526

>  <Name> (1,176)
Fenbufen

>  <Synonyms> (1,176)
Lederfen, CL-82204

>  <Target> (1,176)
COX

>  <Form> (1,176)
free base

>  <CAS> (1,176)
36330-85-5

>  <URL> (1,176)
http://selleckchem.com/products/fenbufen.html

$$$$
Pentamidine isethionate.cdx
csChFnd80/02212513432D

 39 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    9.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    9.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    9.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    9.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    7.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    6.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    7.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    9.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    6.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    5.5344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4201    7.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    0.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728    1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853    0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6977    1.2856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9143    1.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977    2.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3977    0.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9830    0.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1996    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4121    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6245    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    1.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9245    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3245    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  2  0  0  0  0
M  END
>  <Mol_ID> (1,177)
1541

>  <Formula> (1,177)
C23H36N4O10S2

>  <MolWeight> (1,177)
592.68274

>  <Cat> (1,177)
S4007

>  <Name> (1,177)
Pentamidine isethionate

>  <Synonyms> (1,177)
N/A

>  <Target> (1,177)
phosphatase

>  <Form> (1,177)
isethionate

>  <CAS> (1,177)
140-64-7

>  <URL> (1,177)
http://selleckchem.com/products/pentamidine-isethionate.html

$$$$
Esomeprazole sodium.cdx
csChFnd80/02212513432D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.4595    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    9.0884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    1.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    2.4553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2860    6.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6860    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6836    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 15  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,178)
1542

>  <Formula> (1,178)
C17H18N3NaO3S

>  <MolWeight> (1,178)
367.39789

>  <Cat> (1,178)
S2233

>  <Name> (1,178)
Esomeprazole sodium

>  <Synonyms> (1,178)
(S)-Omeprazole sodium, (-)-Omeprazole sodium

>  <Target> (1,178)
ATPase

>  <Form> (1,178)
Sodium salt

>  <CAS> (1,178)
161796-78-7

>  <URL> (1,178)
http://selleckchem.com/products/esomeprazole-sodium.html

$$$$
Furazolidone.cdx
csChFnd80/02212513432D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.9282    2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745    2.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742    4.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1836    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906    3.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    4.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638    2.9338    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2473    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0528    1.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4536    4.0081    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0317    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    2.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    0.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,179)
1545

>  <Formula> (1,179)
C8H7N3O5

>  <MolWeight> (1,179)
225.15828

>  <Cat> (1,179)
S4528

>  <Name> (1,179)
Furazolidone

>  <Synonyms> (1,179)
Furoxone

>  <Target> (1,179)
Bacterial

>  <Form> (1,179)
free base

>  <CAS> (1,179)
67-45-8

>  <URL> (1,179)
http://selleckchem.com/products/furazolidone.html

$$$$
4-Aminoantipyrine.cdx
csChFnd80/02212513432D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4537    4.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    5.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    5.0510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    6.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    6.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    4.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    7.5039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    7.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,180)
1546

>  <Formula> (1,180)
C11H13N3O

>  <MolWeight> (1,180)
203.24042

>  <Cat> (1,180)
S4509

>  <Name> (1,180)
4-Aminoantipyrine

>  <Synonyms> (1,180)
Ampyrone, NSC 60242, Metapirazone, Solnapyrin-A, Solvapyrin-A,  Minoazophene, Aminoazophene,  Aminoantipyrin

>  <Target> (1,180)
COX

>  <Form> (1,180)
free base

>  <CAS> (1,180)
83-07-8

>  <URL> (1,180)
http://selleckchem.com/products/4-aminoantipyrine.html

$$$$
Acetylleucine.cdx
csChFnd80/02212513432D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (1,181)
1551

>  <Formula> (1,181)
C8H15NO3

>  <MolWeight> (1,181)
173.2096

>  <Cat> (1,181)
S4514

>  <Name> (1,181)
Acetylleucine

>  <Synonyms> (1,181)
N-acetyl-L-leucine

>  <Target> (1,181)
Others

>  <Form> (1,181)
free base

>  <CAS> (1,181)
99-15-0

>  <URL> (1,181)
http://selleckchem.com/products/acetylleucine.html

$$$$
Aceglutamide.cdx
csChFnd80/02212513432D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8382    3.4913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6296    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    2.1110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    1.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    5.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,182)
1552

>  <Formula> (1,182)
C7H12N2O4

>  <MolWeight> (1,182)
188.18118

>  <Cat> (1,182)
S4512

>  <Name> (1,182)
Aceglutamide

>  <Synonyms> (1,182)
¦Á-N-Acetyl-L-glutamine, N2-Acetylglutamine

>  <Target> (1,182)
Others

>  <Form> (1,182)
free base

>  <CAS> (1,182)
2490-97-3

>  <URL> (1,182)
http://selleckchem.com/products/aceglutamide.html

$$$$
Bithionol.cdx
csChFnd80/02212513432D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6453    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    4.1791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    5.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2129    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    0.0199    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5058    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    5.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5081    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    4.1808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,183)
1554

>  <Formula> (1,183)
C12H6Cl4O2S

>  <MolWeight> (1,183)
356.05184

>  <Cat> (1,183)
S4552

>  <Name> (1,183)
Bithionol

>  <Synonyms> (1,183)
Actamer

>  <Target> (1,183)
cAMP

>  <Form> (1,183)
free base

>  <CAS> (1,183)
97-18-7

>  <URL> (1,183)
http://selleckchem.com/products/bithionol.html

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/02212513432D

  6  4  0  0  0  0  0  0  0  0999 V2000
    2.4247    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,184)
1555

>  <Formula> (1,184)
CH7ClN4

>  <MolWeight> (1,184)
110.54608

>  <Cat> (1,184)
S4548

>  <Name> (1,184)
Aminoguanidine hydrochloride

>  <Synonyms> (1,184)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (1,184)
NOS

>  <Form> (1,184)
hydrochloride

>  <CAS> (1,184)
1937-19-5

>  <URL> (1,184)
http://selleckchem.com/products/aminoguanidine-hydrochloride.html

$$$$
Diethylcarbamazine (citrate).cdx
csChFnd80/02212513432D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6248    2.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    3.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    2.6914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    4.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    2.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    3.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739    2.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8082    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6579    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8703    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6579    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0828    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8703    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,185)
1556

>  <Formula> (1,185)
C16H29N3O8

>  <MolWeight> (1,185)
391.41676

>  <Cat> (1,185)
S4564

>  <Name> (1,185)
Diethylcarbamazine citrate

>  <Synonyms> (1,185)
N/A

>  <Target> (1,185)
Parasite

>  <Form> (1,185)
citrate

>  <CAS> (1,185)
1642-54-2

>  <URL> (1,185)
http://selleckchem.com/products/diethylcarbamazine-citrate.html

$$$$
Danthron.cdx
csChFnd80/02212513432D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4399    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,186)
1557

>  <Formula> (1,186)
C14H8O4

>  <MolWeight> (1,186)
240.21092

>  <Cat> (1,186)
S4561

>  <Name> (1,186)
Danthron

>  <Synonyms> (1,186)
chrysazin, Antrapurol

>  <Target> (1,186)
AMPK

>  <Form> (1,186)
free base

>  <CAS> (1,186)
117-10-2

>  <URL> (1,186)
http://selleckchem.com/products/danthron.html

$$$$
Pantoprazole sodium.cdx
csChFnd80/02212513432D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.1061    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    3.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    3.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    1.3806    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.9055    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2406    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6358    2.5289    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4788    3.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    3.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7384    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    1.8346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5413    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5673    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    4.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    3.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,187)
1560

>  <Formula> (1,187)
C16H14F2N3NaO4S

>  <MolWeight> (1,187)
405.3516364

>  <Cat> (1,187)
S4538

>  <Name> (1,187)
Pantoprazole sodium

>  <Synonyms> (1,187)
SKF96022 sodium, BY-1023 sodium

>  <Target> (1,187)
ATPase,Proton Pump

>  <Form> (1,187)
Free Base

>  <CAS> (1,187)
138786-67-1

>  <URL> (1,187)
http://selleckchem.com/products/pantoprazole-sodium.html

$$$$
Salicylic acid.cdx
csChFnd80/02212513432D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,188)
1561

>  <Formula> (1,188)
C7H6O3

>  <MolWeight> (1,188)
138.12074

>  <Cat> (1,188)
S4539

>  <Name> (1,188)
Salicylic acid

>  <Synonyms> (1,188)
2-Hydroxybenzoic acid

>  <Target> (1,188)
COX

>  <Form> (1,188)
free base

>  <CAS> (1,188)
69-72-7

>  <URL> (1,188)
http://selleckchem.com/products/salicylic-acid.html

$$$$
Methylene Blue.cdx
csChFnd80/02212513432D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0477    3.0335    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,189)
1562

>  <Formula> (1,189)
C16H18ClN3S

>  <MolWeight> (1,189)
319.85222

>  <Cat> (1,189)
S4535

>  <Name> (1,189)
Methylene Blue

>  <Synonyms> (1,189)
Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

>  <Target> (1,189)
Dyes,Guanylate Cyclase,Microtubule Associated

>  <Form> (1,189)
free base

>  <CAS> (1,189)
61-73-4

>  <URL> (1,189)
http://selleckchem.com/products/methylene-blue.html

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/02212513432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6570    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    3.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325    2.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,190)
1565

>  <Formula> (1,190)
C12H18O2

>  <MolWeight> (1,190)
194.27012

>  <Cat> (1,190)
S4571

>  <Name> (1,190)
Hexylresorcinol

>  <Synonyms> (1,190)
4-Hexylresorcinol

>  <Target> (1,190)
Tyrosinase

>  <Form> (1,190)
free base

>  <CAS> (1,190)
136-77-6

>  <URL> (1,190)
http://selleckchem.com/products/hexylresorcinol.html

$$$$

csChFnd80/02212513432D

 32 33  0  0  0  0  0  0  0  0999 V2000
   13.1579    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9605    2.8089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3836    2.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7262    2.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9765    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9321    0.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5810    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7225    0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5246    2.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1983    4.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5819    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7822    2.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5088    0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2985    2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2141    6.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0095    3.8854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7651    1.7461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8441    3.6511    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2823    0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4068    6.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6082    6.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4230    8.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8300    6.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6448    9.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8463    8.3391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0728    9.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2822    8.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5080    8.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.9671    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.9671    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,191)
1566

>  <Formula> (1,191)
C22H28Cl2F3N3OS

>  <MolWeight> (1,191)
510.4434296

>  <Cat> (1,191)
S4569

>  <Name> (1,191)
Fluphenazine dihydrochloride

>  <Synonyms> (1,191)
Prolixin

>  <Target> (1,191)
Dopamine Receptor

>  <Form> (1,191)
dihydrochloride

>  <CAS> (1,191)
146-56-5

>  <URL> (1,191)
http://selleckchem.com/products/fluphenazine-dihydrochloride.html

$$$$
S4516 (+)-Camphor.cdx
csChFnd80/02212513432D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,192)
1573

>  <Formula> (1,192)
C10H16O

>  <MolWeight> (1,192)
152.23344

>  <Cat> (1,192)
S4516

>  <Name> (1,192)
(+)-Camphor

>  <Synonyms> (1,192)
D-(+)-camphor, (1R)-(+)-camphor

>  <Target> (1,192)
Fungal,TRP Channel

>  <Form> (1,192)
free base

>  <CAS> (1,192)
464-49-3

>  <URL> (1,192)
http://selleckchem.com/products/positive-rotation-camphor.html

$$$$
S4594 Cephalothin.cdx
csChFnd80/02212513432D

 27 28  0  0  0  0  0  0  0  0999 V2000
    8.3513    2.8738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3545    4.2919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5792    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247    2.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    4.2835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5671    4.9696    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7366    2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    1.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    5.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7416    4.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9490    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709    0.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7958    0.0797    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5956    4.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1623    2.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    5.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3743    2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    5.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3743    0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5865    2.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    6.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    4.2290    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    4.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1811    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,193)
1574

>  <Formula> (1,193)
C16H15N2NaO6S2

>  <MolWeight> (1,193)
418.41987

>  <Cat> (1,193)
S4594

>  <Name> (1,193)
Cephalothin sodium

>  <Synonyms> (1,193)
Cefalotin sodium, Sodium cephalotin

>  <Target> (1,193)
Antibiotics,Antibiotics for Mammalian Cell Culture,Bacterial

>  <Form> (1,193)
sodium

>  <CAS> (1,193)
58-71-9

>  <URL> (1,193)
http://selleckchem.com/products/cephalothin.html

$$$$
S4593 Chlormadinone acetate.cdx
csChFnd80/02212513432D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.5829    6.0647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2530    5.6262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3672    4.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6204    7.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2956    7.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530    4.2135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0109    6.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2384    7.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5926    3.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9502    6.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3448    8.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9702    7.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    3.5122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8321    5.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    5.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9926    7.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    4.1990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0498    2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    3.5024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8709    1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    4.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    4.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4549    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    3.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    2.8398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    4.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370    2.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  6  0  0  0
  7 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  1  0  0  0
 14 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  6  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,194)
1575

>  <Formula> (1,194)
C23H29ClO4

>  <MolWeight> (1,194)
404.92696

>  <Cat> (1,194)
S4593

>  <Name> (1,194)
Chlormadinone acetate

>  <Synonyms> (1,194)
Gestafortin

>  <Target> (1,194)
5-alpha Reductase,Androgen Receptor

>  <Form> (1,194)
free base

>  <CAS> (1,194)
302-22-7

>  <URL> (1,194)
http://selleckchem.com/products/chlormadinone-acetate.html

$$$$
Xylitol.cdx
csChFnd80/02212513432D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,195)
1577

>  <Formula> (1,195)
C5H12O5

>  <MolWeight> (1,195)
152.14578

>  <Cat> (1,195)
S4546

>  <Name> (1,195)
Xylitol

>  <Synonyms> (1,195)
Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

>  <Target> (1,195)
Autophagy

>  <Form> (1,195)
free base

>  <CAS> (1,195)
87-99-0

>  <URL> (1,195)
http://selleckchem.com/products/xylitol.html

$$$$
Urethane.cdx
csChFnd80/02212513432D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,196)
1578

>  <Formula> (1,196)
C3H7NO2

>  <MolWeight> (1,196)
89.09318

>  <Cat> (1,196)
S4544

>  <Name> (1,196)
Urethane

>  <Synonyms> (1,196)
Carbamic acid ethyl ester, Ethyl carbamate, Ethylurethane

>  <Target> (1,196)
Bacterial

>  <Form> (1,196)
free base

>  <CAS> (1,196)
51-79-6

>  <URL> (1,196)
http://selleckchem.com/products/urethane.html

$$$$
S4596 Cefixime.cdx
csChFnd80/02212513432D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.6620    2.8119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6698    4.2109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8680    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2673    2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2687    4.2187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8919    4.9017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0893    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8680    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    1.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.2086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0985    4.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3017    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0775    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6526    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268    4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5116    2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    5.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645    3.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846    5.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992    7.1926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777    6.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    7.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130    5.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918    4.2492    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0138    8.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3661    9.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3561    8.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285   10.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3168    5.5657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,197)
1580

>  <Formula> (1,197)
C16H15N5O7S2

>  <MolWeight> (1,197)
453.4496

>  <Cat> (1,197)
S4596

>  <Name> (1,197)
Cefixime

>  <Synonyms> (1,197)
Cefixima, Cefiximum, Cephoral, Cefspan, FR-17027, FK-027, CL-284635

>  <Target> (1,197)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial

>  <Form> (1,197)
free base

>  <CAS> (1,197)
79350-37-1

>  <URL> (1,197)
http://selleckchem.com/products/cefixime.html

$$$$
S4595 Cefazolin (sodium).cdx
csChFnd80/02212513432D

 30 32  0  0  0  0  0  0  0  0999 V2000
    9.6425    3.4483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6462    2.0326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4506    4.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0414    3.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0451    2.0362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4579    1.3356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2170    3.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4469    5.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0372    4.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0460    1.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2207    2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363    4.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2097    6.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6351    6.2405    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3643    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    3.4357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3760    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7044    2.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109    4.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7169    0.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319    3.5420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    5.5135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2103    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8284    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    4.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    5.8032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5878    2.1305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9976    0.7902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9585    6.2429    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,198)
1581

>  <Formula> (1,198)
C14H13N8NaO4S3

>  <MolWeight> (1,198)
476.48899

>  <Cat> (1,198)
S4595

>  <Name> (1,198)
Cefazolin Sodium

>  <Synonyms> (1,198)
cefazoline sodium, cephazolin sodium, Ancef

>  <Target> (1,198)
Antibiotics,Bacterial

>  <Form> (1,198)
sodium

>  <CAS> (1,198)
27164-46-1

>  <URL> (1,198)
http://selleckchem.com/products/cefazolin-sodium.html

$$$$
S4591 Nitroxoline.cdx
csChFnd80/02212513432D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,199)
1582

>  <Formula> (1,199)
C9H6N2O3

>  <MolWeight> (1,199)
190.15554

>  <Cat> (1,199)
S4591

>  <Name> (1,199)
Nitroxoline

>  <Synonyms> (1,199)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol, 5-Nitro-8-hydroxyquinoline

>  <Target> (1,199)
Cathepsin B,Cysteine Protease

>  <Form> (1,199)
free base

>  <CAS> (1,199)
4008-48-4

>  <URL> (1,199)
http://selleckchem.com/products/nitroxoline.html

$$$$
S4587 Dithranol.cdx
csChFnd80/02212513432D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.9269    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    2.3109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    4.4709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    2.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    3.1357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    4.4709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986    0.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,200)
1583

>  <Formula> (1,200)
C6H10N4

>  <MolWeight> (1,200)
138.1704

>  <Cat> (1,200)
S4587

>  <Name> (1,200)
Pentylenetetrazol

>  <Synonyms> (1,200)
Pentylenetetrazole, Metrazole, pentetrazol, pentamethylenetetrazol, Corazol, Cardiazol, PTZ

>  <Target> (1,200)
GABA Receptor

>  <Form> (1,200)
Free Base

>  <CAS> (1,200)
54-95-5

>  <URL> (1,200)
http://selleckchem.com/products/pentylenetetrazol.html

$$$$
S4585 Succinylsulfathiazole.cdx
csChFnd80/02212513432D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.6711    7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3711    8.5190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884    7.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3911    6.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0711    9.7314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5746    7.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497    9.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129    6.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7025    4.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4621    9.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015    4.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3006   10.8813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2845    8.6138    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    3.6364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6464   10.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6338    9.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996    4.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,201)
1584

>  <Formula> (1,201)
C13H13N3O5S2

>  <MolWeight> (1,201)
355.38942

>  <Cat> (1,201)
S4585

>  <Name> (1,201)
Succinylsulfathiazole

>  <Synonyms> (1,201)
Succinylsulphathiazole

>  <Target> (1,201)
Antibiotics

>  <Form> (1,201)
free base

>  <CAS> (1,201)
116-43-8

>  <URL> (1,201)
http://selleckchem.com/products/succinylsulfathiazole.html

$$$$
S4583 Butamben.cdx
csChFnd80/02212513432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,202)
1586

>  <Formula> (1,202)
C11H15NO2

>  <MolWeight> (1,202)
193.2423

>  <Cat> (1,202)
S4583

>  <Name> (1,202)
Butamben

>  <Synonyms> (1,202)
Butyl 4-aminobenzoate

>  <Target> (1,202)
Potassium Channel

>  <Form> (1,202)
free base

>  <CAS> (1,202)
94-25-7

>  <URL> (1,202)
http://selleckchem.com/products/butamben.html

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/02212513432D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.8040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    4.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    4.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065    5.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,203)
1587

>  <Formula> (1,203)
C13H12N2O3S

>  <MolWeight> (1,203)
276.31098

>  <Cat> (1,203)
S4576

>  <Name> (1,203)
Sulfabenzamide

>  <Synonyms> (1,203)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (1,203)
Bacterial

>  <Form> (1,203)
free base

>  <CAS> (1,203)
127-71-9

>  <URL> (1,203)
http://selleckchem.com/products/sulfabenzamide.html

$$$$
S4619 Itopride hydrochloride.cdx
csChFnd80/02212513432D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.8175    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2430    2.1226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    4.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294    2.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9236    2.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9236    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3912    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6210    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8505    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0803    0.6991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2929    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0803    2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5753    3.1559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,204)
1589

>  <Formula> (1,204)
C20H27ClN2O4

>  <MolWeight> (1,204)
394.89238

>  <Cat> (1,204)
S4619

>  <Name> (1,204)
Itopride hydrochloride

>  <Synonyms> (1,204)
Ganaton, HSR803

>  <Target> (1,204)
AChR

>  <Form> (1,204)
hydrochloride

>  <CAS> (1,204)
122892-31-3

>  <URL> (1,204)
http://selleckchem.com/products/itopride-hydrochloride.html

$$$$

csChFnd80/02212513432D

 29 27  0  0  0  0  0  0  0  0999 V2000
   11.8884    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8884    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    4.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0986    0.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4450    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5326    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    6.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    0.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    4.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5356    6.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    4.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    6.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    2.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9602    6.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,205)
1590

>  <Formula> (1,205)
C20H28Cl3N3O3

>  <MolWeight> (1,205)
464.81362

>  <Cat> (1,205)
S4589

>  <Name> (1,205)
Amodiaquine dihydrochloride dihydrate

>  <Synonyms> (1,205)
N/A

>  <Target> (1,205)
Histone Methyltransferase,HNMT,Transferase

>  <Form> (1,205)
dihydrochloride dihydrate

>  <CAS> (1,205)
6398-98-7

>  <URL> (1,205)
http://selleckchem.com/products/amodiaquine-dihydrochloride-dihydrate.html

$$$$
S4625 Alcaftadine.cdx
csChFnd80/02212513432D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.3905    6.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118    7.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    5.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    5.5257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    7.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    6.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    6.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    4.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110    8.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    1.3795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438    7.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    8.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   10.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    5.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386    7.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    5.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5656    7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  2  0  0  0  0
  6  4  1  0  0  0  0
 13  5  1  0  0  0  0
  6  5  2  0  0  0  0
 11  7  2  0  0  0  0
 19  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  8  1  0  0  0  0
 12  9  1  0  0  0  0
 10 17  1  0  0  0  0
 20 10  1  0  0  0  0
 10 18  1  0  0  0  0
 21 11  1  0  0  0  0
 12 11  1  0  0  0  0
 16 13  2  0  0  0  0
 18 14  1  0  0  0  0
 17 15  1  0  0  0  0
 22 19  2  0  0  0  0
 23 21  2  0  0  0  0
 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,206)
1591

>  <Formula> (1,206)
C19H21N3O

>  <MolWeight> (1,206)
307.38954

>  <Cat> (1,206)
S4625

>  <Name> (1,206)
Alcaftadine

>  <Synonyms> (1,206)
Lastacaft, R89674

>  <Target> (1,206)
Histamine Receptor

>  <Form> (1,206)
free base

>  <CAS> (1,206)
147084-10-4

>  <URL> (1,206)
http://selleckchem.com/products/alcaftadine.html

$$$$
S4630 Diazoxide.cdx
csChFnd80/02212513432D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6503    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    4.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    2.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,207)
1592

>  <Formula> (1,207)
C8H7ClN2O2S

>  <MolWeight> (1,207)
230.67138

>  <Cat> (1,207)
S4630

>  <Name> (1,207)
Diazoxide

>  <Synonyms> (1,207)
Sch-6783, SRG-95213, Proglycem

>  <Target> (1,207)
ADC Cytotoxin,Potassium Channel

>  <Form> (1,207)
free base

>  <CAS> (1,207)
364-98-7

>  <URL> (1,207)
http://selleckchem.com/products/diazoxide.html

$$$$
S4629 Chlorotrianisene.cdx
csChFnd80/02212513432D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.0003    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9907    4.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0939    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003    0.0060    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2936    6.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754    4.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5061    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4887    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244    6.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2200    2.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    7.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5955    2.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438    7.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3085    3.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    1.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,208)
1593

>  <Formula> (1,208)
C23H21ClO3

>  <MolWeight> (1,208)
380.86404

>  <Cat> (1,208)
S4629

>  <Name> (1,208)
Chlorotrianisene

>  <Synonyms> (1,208)
tri-p-anisylchloroethylene, tris(p-methoxyphenyl)chloroethylene, TACE, CTA

>  <Target> (1,208)
Estrogen/progestogen Receptor

>  <Form> (1,208)
free base

>  <CAS> (1,208)
569-57-3

>  <URL> (1,208)
http://selleckchem.com/products/chlorotrianisene.html

$$$$
S4628 (+-)-Sulfinpyrazone.cdx
csChFnd80/02212513432D

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.5391    4.9992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8850    3.7785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    5.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812    6.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4993    2.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4981    4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    6.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7823    4.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    5.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305    7.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8936    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201    1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5081    3.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8486    6.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1776    4.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    6.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5070    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3242    0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7155    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7192    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    6.0635    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4416    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    7.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    3.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    6.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    3.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0176    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,209)
1594

>  <Formula> (1,209)
C23H20N2O3S

>  <MolWeight> (1,209)
404.4815

>  <Cat> (1,209)
S4628

>  <Name> (1,209)
(+/-)-Sulfinpyrazone

>  <Synonyms> (1,209)
G-28315, NSC 75925

>  <Target> (1,209)
COX

>  <Form> (1,209)
free base

>  <CAS> (1,209)
57-96-5

>  <URL> (1,209)
http://selleckchem.com/products/sulfinpyrazone.html

$$$$

csChFnd80/02212513432D

 49 50  0  0  0  0  0  0  0  0999 V2000
    7.5197    4.8341    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2978    4.8341    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8341    8.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    8.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3904    8.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    7.2604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    4.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5008    1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046    3.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298    3.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8343    0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226    5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304    5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5567    3.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    2.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8715    1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226    6.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304    6.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    8.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    7.2604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3168    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8356    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    4.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0019    1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1504    1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8543    3.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2797    3.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2800    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4840    0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6869    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3723    5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7801    5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2064    3.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9460    2.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5212    1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6497    1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3723    6.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7801    6.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    8.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 36  2  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 41  1  0  0  0  0
 32 42  1  0  0  0  0
 33 38  1  0  0  0  0
 33 40  2  0  0  0  0
 34 37  1  0  0  0  0
 34 39  2  0  0  0  0
 35 43  1  0  0  0  0
 36 44  1  0  0  0  0
 37 38  2  0  0  0  0
 39 45  1  0  0  0  0
 40 46  1  0  0  0  0
 41 47  1  0  0  0  0
 42 48  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  2  0  0  0  0
M  END
>  <Mol_ID> (1,210)
1598

>  <Formula> (1,210)
C42H50Cl2N2O3

>  <MolWeight> (1,210)
701.764

>  <Cat> (1,210)
S4635

>  <Name> (1,210)
Cyproheptadine hydrochloride sesquihydrate

>  <Synonyms> (1,210)
Periactin hydrochloride, Peritol

>  <Target> (1,210)
5-HT Receptor,SETD

>  <Form> (1,210)
hydrochloride sesquihydrate

>  <CAS> (1,210)
41354-29-4

>  <URL> (1,210)
https://www.selleckchem.com/products/cyproheptadine-hydrochloride-sesquihydrate.html

$$$$
S4610 Mebendazole.cdx
csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2453    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933    2.5145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754    0.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104    1.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    4.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5093    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    2.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8098    3.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6101    3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,211)
1600

>  <Formula> (1,211)
C16H13N3O3

>  <MolWeight> (1,211)
295.29272

>  <Cat> (1,211)
S4610

>  <Name> (1,211)
Mebendazole

>  <Synonyms> (1,211)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (1,211)
Parasite

>  <Form> (1,211)
free base

>  <CAS> (1,211)
31431-39-7

>  <URL> (1,211)
http://selleckchem.com/products/mebendazole.html

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/02212513432D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    9.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.3307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
  5 25  1  0  0  0  0
 10 25  2  0  0  0  0
  2 26  1  0  0  0  0
A   27
0.5H2O
M  END
>  <Mol_ID> (1,212)
1601

>  <Formula> (1,212)
C18H20FN3O4R

>  <MolWeight> (1,212)
361.3675032

>  <Cat> (1,212)
S4604

>  <Name> (1,212)
Levofloxacin hydrate

>  <Synonyms> (1,212)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate, Cravit hydrate

>  <Target> (1,212)
Topoisomerase

>  <Form> (1,212)
hydrate

>  <CAS> (1,212)
138199-71-0

>  <URL> (1,212)
http://selleckchem.com/products/levofloxacin-hydrate.html

$$$$
S4603 Gallic acid.cdx
csChFnd80/02212513432D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,213)
1602

>  <Formula> (1,213)
C7H6O5

>  <MolWeight> (1,213)
170.11954

>  <Cat> (1,213)
S4603

>  <Name> (1,213)
Gallic acid

>  <Synonyms> (1,213)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (1,213)
ROS

>  <Form> (1,213)
free base

>  <CAS> (1,213)
149-91-7

>  <URL> (1,213)
http://selleckchem.com/products/gallic-acid.html

$$$$
S4609 Diflunisal.cdx
csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,214)
1603

>  <Formula> (1,214)
C13H8F2O3

>  <MolWeight> (1,214)
250.1976264

>  <Cat> (1,214)
S4609

>  <Name> (1,214)
Diflunisal

>  <Synonyms> (1,214)
Dolobid, Dolobis, Flovacil, Fluniget,MK-647

>  <Target> (1,214)
COX

>  <Form> (1,214)
free base

>  <CAS> (1,214)
22494-42-4

>  <URL> (1,214)
http://selleckchem.com/products/diflunisal.html

$$$$
S4633 Isosorbide Mononitrate.cdx
csChFnd80/02212513432D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.1582    3.3601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1582    4.7831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4956    2.9399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8155    2.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290    5.2065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5003    5.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214    4.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332    1.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965    6.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017    1.3276    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2901    2.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1582    1.9623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    6.1809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,215)
1605

>  <Formula> (1,215)
C6H9NO6

>  <MolWeight> (1,215)
191.13876

>  <Cat> (1,215)
S4633

>  <Name> (1,215)
Isosorbide Mononitrate

>  <Synonyms> (1,215)
Isosorbide-5-mononitrate, Elantan, Monoket, Mononit, Imdur, Corangin

>  <Target> (1,215)
Others

>  <Form> (1,215)
Free Base

>  <CAS> (1,215)
16051-77-7

>  <URL> (1,215)
http://selleckchem.com/products/isosorbide-mononitrate.html

$$$$
S4656 Parecoxib.cdx
csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.8131    6.6219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    7.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628    0.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0233    7.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993    5.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    5.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6712    7.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    3.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    3.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8328    8.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5995    5.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7276    3.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908    4.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6060    6.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2905    0.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    3.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864    4.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9899    6.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464    5.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534    5.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  1  1  0  0  0  0
 10  1  2  0  0  0  0
 11  1  2  0  0  0  0
  8  2  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  4  1  0  0  0  0
  7  4  2  0  0  0  0
 13  5  1  0  0  0  0
  6  7  1  0  0  0  0
 20  7  1  0  0  0  0
 14  8  2  0  0  0  0
 19  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 12 17  1  0  0  0  0
 18 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 13  2  0  0  0  0
 18 15  1  0  0  0  0
 17 16  2  0  0  0  0
 23 19  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  1  0  0  0  0
 24 26  1  0  0  0  0
 26 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,216)
1606

>  <Formula> (1,216)
C19H18N2O4S

>  <MolWeight> (1,216)
370.42222

>  <Cat> (1,216)
S4656

>  <Name> (1,216)
Parecoxib

>  <Synonyms> (1,216)
SC-69124, Valus-P, Vorth-P

>  <Target> (1,216)
COX

>  <Form> (1,216)
free base

>  <CAS> (1,216)
198470-84-7

>  <URL> (1,216)
http://selleckchem.com/products/parecoxib.html

$$$$
S4647 Cefmenoxime hydrochloride.cdx
csChFnd80/02212513432D

 69 74  0  0  0  0  0  0  0  0999 V2000
   10.1848   15.2973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1848   13.8973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3973   13.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6097   13.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6097   15.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3973   15.9973    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7848   15.2973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7848   13.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7949   16.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7949   12.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3973   11.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8221   13.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0346   13.8973    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.2470   13.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3934   11.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7628   11.5139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4628   12.7263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5260   13.7667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8170   15.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6097   11.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   11.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   16.6973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426   15.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526   16.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802   14.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8150   18.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003   16.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1673   18.6295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5296   19.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   17.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382   16.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5312   17.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6536    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.0785    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0785    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8661    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2637    5.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8661    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2910    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5034    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0785    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6694    4.2215    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  1  7  1  0  0  0  0
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  7  9  1  1  0  0  0
  8 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 18 19  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
  1 22  1  6  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 27  2  0  0  0  0
 31 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 36  1  0  0  0  0
 41 43  1  1  0  0  0
 42 44  2  0  0  0  0
 37 45  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 48  1  0  0  0  0
 52 53  1  0  0  0  0
 45 54  2  0  0  0  0
 45 55  1  0  0  0  0
 35 56  1  6  0  0  0
 43 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 58 60  2  0  0  0  0
 58 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 61 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 61  2  0  0  0  0
 65 68  1  0  0  0  0
M  END
>  <Mol_ID> (1,217)
1608

>  <Formula> (1,217)
C32H35ClN18O10S6

>  <MolWeight> (1,217)
1059.5779

>  <Cat> (1,217)
S4647

>  <Name> (1,217)
Cefmenoxime hydrochloride

>  <Synonyms> (1,217)
Cefmenoxime hemihydrochloride, SCE-1365 hemihydrochloride

>  <Target> (1,217)
Antibiotics,Bacterial

>  <Form> (1,217)
hydrochloride

>  <CAS> (1,217)
75738-58-8

>  <URL> (1,217)
http://selleckchem.com/products/cefmenoxime-hydrochloride.html

$$$$
S4650 Atipamezole.cdx
csChFnd80/02212513432D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.6235    2.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    3.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335    2.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    5.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8114    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7421    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,218)
1611

>  <Formula> (1,218)
C14H16N2

>  <MolWeight> (1,218)
212.29024

>  <Cat> (1,218)
S4650

>  <Name> (1,218)
Atipamezole

>  <Synonyms> (1,218)
MPV-1248, MPV1248, MPV 1248, Antisedan

>  <Target> (1,218)
Adrenergic Receptor

>  <Form> (1,218)
Free Base

>  <CAS> (1,218)
104054-27-5

>  <URL> (1,218)
http://selleckchem.com/products/atipamezole.html

$$$$
S4641 Tedizolid Phosphate.cdx
csChFnd80/02212513432D

 31 34  0  0  0  0  0  0  0  0999 V2000
   15.2414    3.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9099    3.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0871    2.7663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9100    1.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2414    2.0663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4773    5.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3740    1.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6530    1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5871    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8871    0.3414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    1.5539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    3.8989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.4663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.0663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.6338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7856    0.9899    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.7956    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7755    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6948    2.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 16 26  1  0  0  0  0
 12 19  1  0  0  0  0
  3  9  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,219)
1614

>  <Formula> (1,219)
C17H16FN6O6P

>  <MolWeight> (1,219)
450.3177042

>  <Cat> (1,219)
S4641

>  <Name> (1,219)
Tedizolid Phosphate

>  <Synonyms> (1,219)
TR-701FA

>  <Target> (1,219)
Antibiotics

>  <Form> (1,219)
free base

>  <CAS> (1,219)
856867-55-5

>  <URL> (1,219)
http://selleckchem.com/products/tedizolid-phosphate.html

$$$$
S4602 Acetohydroxamic acid.cdx
csChFnd80/02212513432D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,220)
1616

>  <Formula> (1,220)
C2H5NO2

>  <MolWeight> (1,220)
75.0666

>  <Cat> (1,220)
S4602

>  <Name> (1,220)
Acetohydroxamic acid

>  <Synonyms> (1,220)
N-Hydroxyacetamide, Methylhydroxamic acid, Acetic acid|oxime, Lithostat,AHA

>  <Target> (1,220)
Bacterial

>  <Form> (1,220)
free base

>  <CAS> (1,220)
546-88-3

>  <URL> (1,220)
http://selleckchem.com/products/acetohydroxamic-acid.html

$$$$
Triclosan.cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,221)
1617

>  <Formula> (1,221)
C12H7Cl3O2

>  <MolWeight> (1,221)
289.54178

>  <Cat> (1,221)
S4541

>  <Name> (1,221)
Triclosan

>  <Synonyms> (1,221)
Irgasan, Cloxifenolum

>  <Target> (1,221)
Bacterial

>  <Form> (1,221)
free base

>  <CAS> (1,221)
3380-34-5

>  <URL> (1,221)
http://selleckchem.com/products/triclosan.html

$$$$
S4550 Azelaic acid.cdx
csChFnd80/02212513432D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,222)
1619

>  <Formula> (1,222)
C9H16O4

>  <MolWeight> (1,222)
188.22094

>  <Cat> (1,222)
S4550

>  <Name> (1,222)
Azelaic acid

>  <Synonyms> (1,222)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (1,222)
Bacterial

>  <Form> (1,222)
free base

>  <CAS> (1,222)
123-99-9

>  <URL> (1,222)
http://selleckchem.com/products/azelaic-acid.html

$$$$
S4679 Terazosin.cdx
csChFnd80/02212513432D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6413    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    0.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    5.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1339    5.6312    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9125    7.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1339    4.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4645    6.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4645    3.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2730    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6589    0.7931    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,223)
1621

>  <Formula> (1,223)
C19H26ClN5O4

>  <MolWeight> (1,223)
423.89384

>  <Cat> (1,223)
S4679

>  <Name> (1,223)
Terazosin HCl

>  <Synonyms> (1,223)
Hytrin, Zayasel, Terazosine, Flumarc, Fosfomic, Blavin

>  <Target> (1,223)
Adrenergic Receptor

>  <Form> (1,223)
hydrochloride

>  <CAS> (1,223)
63074-08-8

>  <URL> (1,223)
http://selleckchem.com/products/terazosin.html

$$$$
S4693 Guanfacine Hydrochloride.cdx
csChFnd80/02212513432D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4233    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    0.0019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    4.2055    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    2.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    0.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    2.8033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    0.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430    0.5369    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,224)
1624

>  <Formula> (1,224)
C9H10Cl3N3O

>  <MolWeight> (1,224)
282.5542

>  <Cat> (1,224)
S4693

>  <Name> (1,224)
Guanfacine Hydrochloride

>  <Synonyms> (1,224)
Guanfacine, Tenex, Intuniv

>  <Target> (1,224)
Adrenergic Receptor

>  <Form> (1,224)
hydrochloride

>  <CAS> (1,224)
29110-48-3

>  <URL> (1,224)
http://selleckchem.com/products/guanfacine-hydrochloride.html

$$$$

csChFnd80/02212513432D

 35 31  0  0  0  0  0  0  0  0999 V2000
   14.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    3.6373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2587    3.5762    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1670    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,225)
1626

>  <Formula> (1,225)
C20H29N2NaO11S

>  <MolWeight> (1,225)
528.50583

>  <Cat> (1,225)
S4666

>  <Name> (1,225)
Sivelestat sodium tetrahydrate

>  <Synonyms> (1,225)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (1,225)
Serine Protease

>  <Form> (1,225)
sodium salt

>  <CAS> (1,225)
201677-61-4

>  <URL> (1,225)
http://selleckchem.com/products/sivelestat-sodium.html

$$$$
S4660 Glycopyrrolate.cdx
csChFnd80/02212513432D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.4438    3.7042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6562    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    4.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123    5.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9135    3.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5437    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438    1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189    3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    6.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8969    4.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2480    1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1395    0.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065    3.0042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5416    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504    1.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492    3.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    1.3322    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5658    2.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199    4.9961    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,226)
1629

>  <Formula> (1,226)
C19H28BrNO3

>  <MolWeight> (1,226)
398.33452

>  <Cat> (1,226)
S4660

>  <Name> (1,226)
Glycopyrrolate

>  <Synonyms> (1,226)
Glycopyrrolate bromide, Glycopyrronium bromide, Robinul, Gastrodyn

>  <Target> (1,226)
AChR

>  <Form> (1,226)
bromide

>  <CAS> (1,226)
596-51-0

>  <URL> (1,226)
http://selleckchem.com/products/glycopyrrolate.html

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/02212513432D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8488    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    4.1954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2626    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    4.8960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8501    4.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5574    5.8354    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.7893    6.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3761    7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9421    5.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    7.0401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7221    8.5625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3870    6.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732    9.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7090    7.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834   10.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398    3.7233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  6  0  0  0
 21 23  1  1  0  0  0
 23 25  1  0  0  0  0
 10 26  1  6  0  0  0
M  END
>  <Mol_ID> (1,227)
1630

>  <Formula> (1,227)
C20H26N2O2

>  <MolWeight> (1,227)
326.43264

>  <Cat> (1,227)
S4658

>  <Name> (1,227)
Hydroquinidine

>  <Synonyms> (1,227)
Dihydroquinidine, Hydroconchinine, Hydroconquinine, Dihydroquinine

>  <Target> (1,227)
Others

>  <Form> (1,227)
free base

>  <CAS> (1,227)
1435-55-8

>  <URL> (1,227)
http://selleckchem.com/products/hydroquinidine.html

$$$$
S4651 Etoricoxib.cdx
csChFnd80/02212513432D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  2  0  0  0  0
 21  1  1  0  0  0  0
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  5  2  1  0  0  0  0
 18  3  1  0  0  0  0
  4  8  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
 15  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  2  0  0  0  0
  7 12  1  0  0  0  0
 19  7  2  0  0  0  0
  8 16  1  0  0  0  0
 17  8  2  0  0  0  0
 20 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 22 15  2  0  0  0  0
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 24 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,228)
1632

>  <Formula> (1,228)
C18H15ClN2O2S

>  <MolWeight> (1,228)
358.8419

>  <Cat> (1,228)
S4651

>  <Name> (1,228)
Etoricoxib

>  <Synonyms> (1,228)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (1,228)
COX

>  <Form> (1,228)
free base

>  <CAS> (1,228)
202409-33-4

>  <URL> (1,228)
http://selleckchem.com/products/etoricoxib.html

$$$$
S4646 Ciclesonide.cdx
csChFnd80/02212513432D

 43 48  0  0  0  0  0  0  0  0999 V2000
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  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6  9  1  0  0  0  0
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  7 15  1  0  0  0  0
 10 11  1  0  0  0  0
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 14 18  1  0  0  0  0
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 15 20  1  1  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 24 32  1  1  0  0  0
 25 30  1  0  0  0  0
 26 33  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
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 18 41  1  6  0  0  0
 14 42  1  1  0  0  0
  3 43  1  1  0  0  0
M  END
>  <Mol_ID> (1,229)
1634

>  <Formula> (1,229)
C32H44O7

>  <MolWeight> (1,229)
540.68756

>  <Cat> (1,229)
S4646

>  <Name> (1,229)
Ciclesonide

>  <Synonyms> (1,229)
Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (1,229)
COVID-19,Glucocorticoid Receptor

>  <Form> (1,229)
free base

>  <CAS> (1,229)
126544-47-6

>  <URL> (1,229)
http://selleckchem.com/products/ciclesonide.html

$$$$
S4682 Loxoprofen.cdx
csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.3010    2.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7010    2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020    3.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4020    3.6322    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2020    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7944    3.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8336    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    2.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0866    5.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7304    2.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    3.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
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  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,230)
1637

>  <Formula> (1,230)
C15H18O3

>  <MolWeight> (1,230)
246.30162

>  <Cat> (1,230)
S4682

>  <Name> (1,230)
Loxoprofen

>  <Synonyms> (1,230)
Koloxo, Loxoprofene, Loxoprofeno

>  <Target> (1,230)
Immunology & Inflammation related

>  <Form> (1,230)
free base

>  <CAS> (1,230)
68767-14-6

>  <URL> (1,230)
http://selleckchem.com/products/loxoprofen.html

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.6359    5.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1504    2.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793    4.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    2.0984    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.8568    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
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 10 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,231)
1638

>  <Formula> (1,231)
C18H20N3NaO3S

>  <MolWeight> (1,231)
381.42447

>  <Cat> (1,231)
S4665

>  <Name> (1,231)
Rabeprazole sodium

>  <Synonyms> (1,231)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (1,231)
Proton Pump

>  <Form> (1,231)
sodium salt

>  <CAS> (1,231)
117976-90-6

>  <URL> (1,231)
https://www.selleckchem.com/products/rabeprazole-sodium.html

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/02212513432D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
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  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,232)
1640

>  <Formula> (1,232)
C9H5ClINO

>  <MolWeight> (1,232)
305.49957

>  <Cat> (1,232)
S4601

>  <Name> (1,232)
Clioquinol

>  <Synonyms> (1,232)
Iodochlorhydroxyquin, Chinoform

>  <Target> (1,232)
Fungal

>  <Form> (1,232)
free base

>  <CAS> (1,232)
130-26-7

>  <URL> (1,232)
http://selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

$$$$
S4685 Efavirenz.cdx
csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.5961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9498    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  4  2  0  0  0  0
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 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
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 18 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,233)
1641

>  <Formula> (1,233)
C14H9ClF3NO2

>  <MolWeight> (1,233)
315.6749696

>  <Cat> (1,233)
S4685

>  <Name> (1,233)
Efavirenz

>  <Synonyms> (1,233)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (1,233)
Reverse Transcriptase

>  <Form> (1,233)
free base

>  <CAS> (1,233)
154598-52-4

>  <URL> (1,233)
http://selleckchem.com/products/efavirenz.html

$$$$
S4696 ArbinoxaMine Maleate.cdx
csChFnd80/02212513432D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4858    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,234)
1642

>  <Formula> (1,234)
C20H23ClN2O5

>  <MolWeight> (1,234)
406.86002

>  <Cat> (1,234)
S4696

>  <Name> (1,234)
CarbinoxaMine Maleate

>  <Synonyms> (1,234)
N/A

>  <Target> (1,234)
Histamine Receptor

>  <Form> (1,234)
maleate

>  <CAS> (1,234)
3505-38-2

>  <URL> (1,234)
http://selleckchem.com/products/carbinoxamine-maleate.html

$$$$
S4669 Benzocaine hydrochloride.cdx
csChFnd80/02212513432D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,235)
1643

>  <Formula> (1,235)
C9H12ClNO2

>  <MolWeight> (1,235)
201.65008

>  <Cat> (1,235)
S4669

>  <Name> (1,235)
Benzocaine hydrochloride

>  <Synonyms> (1,235)
Ethyl 4-aminobenzoate hydrochloride, Benzocaine HCl, Ethyl p-aminobenzoate hydrochloride

>  <Target> (1,235)
Sodium Channel

>  <Form> (1,235)
hydrochloride

>  <CAS> (1,235)
23239-88-5

>  <URL> (1,235)
http://selleckchem.com/products/benzocaine-hydrochloride.html

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/02212513432D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,236)
1644

>  <Formula> (1,236)
C14H23ClN2O

>  <MolWeight> (1,236)
270.79822

>  <Cat> (1,236)
S4667

>  <Name> (1,236)
Lidocaine hydrochloride

>  <Synonyms> (1,236)
Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (1,236)
EGFR

>  <Form> (1,236)
hydrochloride

>  <CAS> (1,236)
73-78-9

>  <URL> (1,236)
http://selleckchem.com/products/lidocaine-hydrochloride.html

$$$$
Atazanavir.cdx
csChFnd80/02212513432D

 51 53  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,237)
1649

>  <Formula> (1,237)
C38H52N6O7

>  <MolWeight> (1,237)
704.85548

>  <Cat> (1,237)
S4662

>  <Name> (1,237)
Atazanavir

>  <Synonyms> (1,237)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (1,237)
HIV Protease,P450 (e.g. CYP17),P-gp

>  <Form> (1,237)
free base

>  <CAS> (1,237)
198904-31-3

>  <URL> (1,237)
http://selleckchem.com/products/atazanavir-reyataz.html

$$$$
AT-406.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,238)
1650

>  <Formula> (1,238)
C32H43N5O4

>  <MolWeight> (1,238)
561.71492

>  <Cat> (1,238)
S2754

>  <Name> (1,238)
Xevinapant (AT406)

>  <Synonyms> (1,238)
ARRY-334543, Debio1143, SM-406

>  <Target> (1,238)
E3 Ligase ,IAP

>  <Form> (1,238)
free base

>  <CAS> (1,238)
1071992-99-8

>  <URL> (1,238)
http://selleckchem.com/products/at-406.html

$$$$
S4673 Etonogestrel.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,239)
1652

>  <Formula> (1,239)
C22H28O2

>  <MolWeight> (1,239)
324.45652

>  <Cat> (1,239)
S4673

>  <Name> (1,239)
Etonogestrel

>  <Synonyms> (1,239)
Implanon, Nexplanon, 3-Oxodesogestrel, 3-keto-Desogestrel

>  <Target> (1,239)
Estrogen/progestogen Receptor

>  <Form> (1,239)
free base

>  <CAS> (1,239)
54048-10-1

>  <URL> (1,239)
http://selleckchem.com/products/etonogestrel.html

$$$$
S4686 Escin.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,240)
1653

>  <Formula> (1,240)
C55H86O24

>  <MolWeight> (1,240)
1131.25694

>  <Cat> (1,240)
S4690

>  <Name> (1,240)
Escin

>  <Synonyms> (1,240)
Aescin

>  <Target> (1,240)
Immunology & Inflammation related

>  <Form> (1,240)
free base

>  <CAS> (1,240)
6805-41-0

>  <URL> (1,240)
http://selleckchem.com/products/escin.html

$$$$
TH-302.cdx
csChFnd80/02212513432D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.4963    6.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,241)
1654

>  <Formula> (1,241)
C9H16Br2N5O4P

>  <MolWeight> (1,241)
449.036201

>  <Cat> (1,241)
S2757

>  <Name> (1,241)
Evofosfamide (TH-302)

>  <Synonyms> (1,241)
Evofosfamide

>  <Target> (1,241)
Others

>  <Form> (1,241)
free base

>  <CAS> (1,241)
918633-87-1

>  <URL> (1,241)
http://selleckchem.com/products/th-302.html

$$$$
S4727 Cinnarizine.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,242)
1655

>  <Formula> (1,242)
C26H28N2

>  <MolWeight> (1,242)
368.51392

>  <Cat> (1,242)
S4727

>  <Name> (1,242)
Cinnarizine

>  <Synonyms> (1,242)
Stugeron, Dimitronal, Stutgin, Cinarizine

>  <Target> (1,242)
Calcium Channel

>  <Form> (1,242)
free base

>  <CAS> (1,242)
298-57-7

>  <URL> (1,242)
http://selleckchem.com/products/cinnarizine.html

$$$$
S4711 Esculetin.cdx
csChFnd80/02212513432D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,243)
1657

>  <Formula> (1,243)
C9H6O4

>  <MolWeight> (1,243)
178.14154

>  <Cat> (1,243)
S4711

>  <Name> (1,243)
Esculetin

>  <Synonyms> (1,243)
Cichorigenin, Aesculetin

>  <Target> (1,243)
Lipoxygenase

>  <Form> (1,243)
free base

>  <CAS> (1,243)
305-01-1

>  <URL> (1,243)
http://selleckchem.com/products/esculetin.html

$$$$
S4719 Kynurenic acid.cdx
csChFnd80/02212513432D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,244)
1658

>  <Formula> (1,244)
C10H7NO3

>  <MolWeight> (1,244)
189.16748

>  <Cat> (1,244)
S4719

>  <Name> (1,244)
Kynurenic acid

>  <Synonyms> (1,244)
Quinurenic acid, Kynurenate

>  <Target> (1,244)
NMDAR

>  <Form> (1,244)
free base

>  <CAS> (1,244)
492-27-3

>  <URL> (1,244)
http://selleckchem.com/products/kynurenic-acid.html

$$$$
S4728 3,3'-Diindolylmethane.cdx
csChFnd80/02212513432D

 19 22  0  0  0  0  0  0  0  0999 V2000
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 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,245)
1659

>  <Formula> (1,245)
C17H14N2

>  <MolWeight> (1,245)
246.30646

>  <Cat> (1,245)
S4728

>  <Name> (1,245)
3,3'-Diindolylmethane

>  <Synonyms> (1,245)
DIM

>  <Target> (1,245)
Androgen Receptor

>  <Form> (1,245)
free base

>  <CAS> (1,245)
1968-05-4

>  <URL> (1,245)
http://selleckchem.com/products/3-3-diindolylmethane.html

$$$$
S4717 Isatin.cdx
csChFnd80/02212513432D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.7604    0.2731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808    1.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    3.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,246)
1660

>  <Formula> (1,246)
C8H5NO2

>  <MolWeight> (1,246)
147.1308

>  <Cat> (1,246)
S4717

>  <Name> (1,246)
Isatin

>  <Synonyms> (1,246)
2,3-Indolinedione

>  <Target> (1,246)
MAO

>  <Form> (1,246)
free base

>  <CAS> (1,246)
91-56-5

>  <URL> (1,246)
http://selleckchem.com/products/isatin.html

$$$$
S4715 Benzamide.cdx
csChFnd80/02212513432D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.6999    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,247)
1661

>  <Formula> (1,247)
C7H7NO

>  <MolWeight> (1,247)
121.13658

>  <Cat> (1,247)
S4715

>  <Name> (1,247)
Benzamide

>  <Target> (1,247)
PARP

>  <Form> (1,247)
free base

>  <CAS> (1,247)
55-21-0

>  <URL> (1,247)
http://selleckchem.com/products/benzamide.html

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/02212513432D

 21 20  0  0  0  0  0  0  0  0999 V2000
   15.7343    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5056    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9264    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2955    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1552    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0851    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3654    0.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1735    2.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9296    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7102    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0057    0.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883    0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,248)
1662

>  <Formula> (1,248)
C18H37NO2

>  <MolWeight> (1,248)
299.49188

>  <Cat> (1,248)
S4708

>  <Name> (1,248)
Palmitoylethanolamide

>  <Synonyms> (1,248)
Palmidrol|N-palmitoylethanolamine

>  <Target> (1,248)
PPAR

>  <Form> (1,248)
free base

>  <CAS> (1,248)
544-31-0

>  <URL> (1,248)
http://selleckchem.com/products/palmitoylethanolamide.html

$$$$
S4718 Acetylcholine iodide.cdx
csChFnd80/02212513432D

 11  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    2.3606    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,249)
1663

>  <Formula> (1,249)
C7H16INO2

>  <MolWeight> (1,249)
273.11191

>  <Cat> (1,249)
S4718

>  <Name> (1,249)
Acetylcholine iodide

>  <Synonyms> (1,249)
Acetylcolina

>  <Target> (1,249)
AChR

>  <Form> (1,249)
iodide salt

>  <CAS> (1,249)
2260-50-6

>  <URL> (1,249)
http://selleckchem.com/products/acetylcholine-iodide.html

$$$$
S4714 (-)-Menthol.cdx
csChFnd80/02212513432D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6235    2.1002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6192    3.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4011    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    4.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
>  <Mol_ID> (1,250)
1664

>  <Formula> (1,250)
C10H20O

>  <MolWeight> (1,250)
156.2652

>  <Cat> (1,250)
S4714

>  <Name> (1,250)
(-)-Menthol

>  <Synonyms> (1,250)
L-Menthol, Levomenthol, Menthomenthol, Menthacamphor

>  <Target> (1,250)
TRP Channel

>  <Form> (1,250)
free base

>  <CAS> (1,250)
2216-51-5

>  <URL> (1,250)
http://selleckchem.com/products/-menthol.html

$$$$
S4725 Benzenesulfonamide.cdx
csChFnd80/02212513432D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,251)
1667

>  <Formula> (1,251)
C6H7NO2S

>  <MolWeight> (1,251)
157.19028

>  <Cat> (1,251)
S4725

>  <Name> (1,251)
Benzenesulfonamide

>  <Synonyms> (1,251)
Benzenesulphonamide, Benzosulfonamide, Phenyl sulfonamide, Benzene sulfonamide

>  <Target> (1,251)
Carbonic Anhydrase

>  <Form> (1,251)
free base

>  <CAS> (1,251)
98-10-2

>  <URL> (1,251)
http://selleckchem.com/products/benzenesulfonamide.html

$$$$
Pantoprazole.cdx
csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8182    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.4207    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.2966    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6991    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4942    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8942    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,252)
1668

>  <Formula> (1,252)
C16H15F2N3O4S

>  <MolWeight> (1,252)
383.3698064

>  <Cat> (1,252)
S2105

>  <Name> (1,252)
Pantoprazole

>  <Synonyms> (1,252)
SKFSKF96022, BY-1023

>  <Target> (1,252)
ATPase,Proton Pump

>  <Form> (1,252)
free base

>  <CAS> (1,252)
102625-70-7

>  <URL> (1,252)
http://selleckchem.com/products/pantoprazole-protonix.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/02212513432D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,253)
1669

>  <Formula> (1,253)
C6H12O5

>  <MolWeight> (1,253)
164.15648

>  <Cat> (1,253)
S4701

>  <Name> (1,253)
2-Deoxy-D-glucose (2-DG)

>  <Synonyms> (1,253)
2-deoxyglucose, NSC 15193, 2-Deoxy-D-arabino-hexose, D-Arabino-2-deoxyhexose

>  <Target> (1,253)
Apoptosis related,Carbohydrate Metabolism,HSV

>  <Form> (1,253)
free base

>  <CAS> (1,253)
154-17-6

>  <URL> (1,253)
http://selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,254)
1671

>  <Formula> (1,254)
C15H14O6

>  <MolWeight> (1,254)
290.26806

>  <Cat> (1,254)
S4723

>  <Name> (1,254)
(-)Epicatechin

>  <Synonyms> (1,254)
L-Epicatechin, (-)-Epicatechol

>  <Target> (1,254)
Antioxidant

>  <Form> (1,254)
free base

>  <CAS> (1,254)
490-46-0

>  <URL> (1,254)
http://selleckchem.com/products/-epicatechin.html

$$$$
PERPHENAZINE (perphenazine).cdx
csChFnd80/02212513432D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,255)
1672

>  <Formula> (1,255)
C21H26ClN3OS

>  <MolWeight> (1,255)
403.96864

>  <Cat> (1,255)
S4731

>  <Name> (1,255)
Perphenazine

>  <Synonyms> (1,255)
Perphenazin, Trilafon, Etaperazine

>  <Target> (1,255)
Dopamine Receptor

>  <Form> (1,255)
free base

>  <CAS> (1,255)
58-39-9

>  <URL> (1,255)
http://selleckchem.com/products/perphenazine.html

$$$$
S4732 MPTP hydrochloride.cdx
csChFnd80/02212513432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353    0.1664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,256)
1674

>  <Formula> (1,256)
C12H16ClN

>  <MolWeight> (1,256)
209.71514

>  <Cat> (1,256)
S4732

>  <Name> (1,256)
MPTP hydrochloride

>  <Synonyms> (1,256)
N/A

>  <Target> (1,256)
Apoptosis related,Dopamine Receptor

>  <Form> (1,256)
hydrochloride

>  <CAS> (1,256)
23007-85-4

>  <URL> (1,256)
http://selleckchem.com/products/mptp-hydrochloride.html

$$$$
MK4827.cdx
csChFnd80/02212513432D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    0.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,257)
1675

>  <Formula> (1,257)
C19H20N4O

>  <MolWeight> (1,257)
320.3883

>  <Cat> (1,257)
S2741

>  <Name> (1,257)
Niraparib (MK-4827)

>  <Target> (1,257)
Apoptosis related,PARP

>  <Form> (1,257)
Free Base

>  <CAS> (1,257)
1038915-60-4

>  <URL> (1,257)
http://selleckchem.com/products/mk-4827.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/02212513432D

 52 56  0  0  0  0  0  0  0  0999 V2000
   10.9455    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    3.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9455    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7306    5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2825    1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5127    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1015    5.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7406    6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    6.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5096    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5927    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6010    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9119    7.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5510    7.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2894    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3514    8.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9134    9.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    7.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    7.7247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6894    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7092    8.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3860    9.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    8.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883   10.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8594   10.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2586   11.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5667   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,258)
1676

>  <Formula> (1,258)
C36H30O16

>  <MolWeight> (1,258)
718.6138

>  <Cat> (1,258)
S4735

>  <Name> (1,258)
Salvianolic acid B

>  <Synonyms> (1,258)
Sal B, Lithospermate B, Lithospermic acid B

>  <Target> (1,258)
Sirtuin

>  <Form> (1,258)
free base

>  <CAS> (1,258)
121521-90-2

>  <URL> (1,258)
http://selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4736 Trapidil.cdx
csChFnd80/02212513432D

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  6  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,259)
1679

>  <Formula> (1,259)
C10H15N5

>  <MolWeight> (1,259)
205.2596

>  <Cat> (1,259)
S4736

>  <Name> (1,259)
Trapidil

>  <Synonyms> (1,259)
Rocornal, Trapymin, Avantrin, Trapymine

>  <Target> (1,259)
PDGFR

>  <Form> (1,259)
free base

>  <CAS> (1,259)
15421-84-8

>  <URL> (1,259)
http://selleckchem.com/products/trapidil.html

$$$$
S4747 Jervine.cdx
csChFnd80/02212513432D

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    7.4492    5.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1465    5.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,260)
1680

>  <Formula> (1,260)
C27H39NO3

>  <MolWeight> (1,260)
425.60346

>  <Cat> (1,260)
S4747

>  <Name> (1,260)
Jervine

>  <Synonyms> (1,260)
11-Ketocyclopamine

>  <Target> (1,260)
Hedgehog/Smoothened

>  <Form> (1,260)
free base

>  <CAS> (1,260)
469-59-0

>  <URL> (1,260)
http://selleckchem.com/products/jervine.html

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,261)
1681

>  <Formula> (1,261)
C30H52O3

>  <MolWeight> (1,261)
460.73208

>  <Cat> (1,261)
S4746

>  <Name> (1,261)
(20S)-Protopanaxadiol

>  <Synonyms> (1,261)
20-Epiprotopanaxadiol

>  <Target> (1,261)
P-gp

>  <Form> (1,261)
free base

>  <CAS> (1,261)
30636-90-9

>  <URL> (1,261)
http://selleckchem.com/products/20s-protopanaxadiol.html

$$$$
S4738 Arctiin.cdx
csChFnd80/02212513432D

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    4.5569    2.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713    6.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3227    2.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567    3.3226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1202    4.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    3.0942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2153    5.7494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3775    4.1851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7887    1.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377    5.5210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7100    7.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340    6.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    8.1157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 28 25  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  6  0  0  0
 31 34  1  0  0  0  0
 31 35  1  1  0  0  0
 32 36  1  1  0  0  0
 32 34  1  0  0  0  0
 34 37  1  6  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,262)
1683

>  <Formula> (1,262)
C27H34O11

>  <MolWeight> (1,262)
534.55226

>  <Cat> (1,262)
S4738

>  <Name> (1,262)
Arctiin

>  <Synonyms> (1,262)
Arctigenin-4-Glucoside, NSC 315527

>  <Target> (1,262)
AdipoR

>  <Form> (1,262)
free base

>  <CAS> (1,262)
20362-31-6

>  <URL> (1,262)
http://selleckchem.com/products/arctiin.html

$$$$
S4737 Psoralen.cdx
csChFnd80/02212513432D

 14 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,263)
1684

>  <Formula> (1,263)
C11H6O3

>  <MolWeight> (1,263)
186.16354

>  <Cat> (1,263)
S4737

>  <Name> (1,263)
Psoralen

>  <Synonyms> (1,263)
Psoralene, Ficusin, Furocoumarin

>  <Target> (1,263)
ADC Cytotoxin,DNA/RNA Synthesis

>  <Form> (1,263)
free base

>  <CAS> (1,263)
66-97-7

>  <URL> (1,263)
http://selleckchem.com/products/psoralen.html

$$$$
Genistin.cdx
csChFnd80/02212513432D

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  2  0  0  0  0
 11 21  1  0  0  0  0
  1 22  1  1  0  0  0
  3 23  1  1  0  0  0
  2 24  1  6  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 22 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,264)
1685

>  <Formula> (1,264)
C21H20O10

>  <MolWeight> (1,264)
432.3775

>  <Cat> (1,264)
S2301

>  <Name> (1,264)
Genistin (Genistoside)

>  <Synonyms> (1,264)
Genistoside, Genistine, Genistein 7-glucoside, Genistein glucoside

>  <Target> (1,264)
Estrogen/progestogen Receptor

>  <Form> (1,264)
free base

>  <CAS> (1,264)
529-59-9

>  <URL> (1,264)
http://selleckchem.com/products/Genistin(Genistoside).html

$$$$
S4743 Wogonin.cdx
csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6326    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    4.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    2.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    6.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    6.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  9 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,265)
1687

>  <Formula> (1,265)
C16H12O5

>  <MolWeight> (1,265)
284.26348

>  <Cat> (1,265)
S4743

>  <Name> (1,265)
Wogonin

>  <Synonyms> (1,265)
Vogonin

>  <Target> (1,265)
CDK,Transferase

>  <Form> (1,265)
free base

>  <CAS> (1,265)
632-85-9

>  <URL> (1,265)
http://selleckchem.com/products/wogonin.html

$$$$
S4750 Sulfacetamide sodium salt hydrate.cdx
csChFnd80/02212513432D

 16 15  0  0  0  0  0  0  0  0999 V2000
    5.6000    3.5355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.3231    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,266)
1688

>  <Formula> (1,266)
C8H11N2NaO4S

>  <MolWeight> (1,266)
254.23871

>  <Cat> (1,266)
S4750

>  <Name> (1,266)
Sulfacetamide sodium salt hydrate

>  <Synonyms> (1,266)
N/A

>  <Target> (1,266)
Antibiotics,Autophagy,Bacterial

>  <Form> (1,266)
sodium salt hyd

>  <CAS> (1,266)
6209-17-2

>  <URL> (1,266)
http://selleckchem.com/products/sulfacetamide-sodium-salt-hydrate.html

$$$$
S4748 Ondansetron HCl.cdx
csChFnd80/02212513432D

 25 25  0  0  0  0  0  0  0  0999 V2000
    6.5550    3.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2274    4.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5550    2.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7693    4.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007    3.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624    5.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7657    1.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    3.9228    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7693    6.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088    3.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    5.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9736    2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    4.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4117    3.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5487    2.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6880    4.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9192    2.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5051    1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6192    3.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7813    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,267)
1690

>  <Formula> (1,267)
C18H24ClN3O3

>  <MolWeight> (1,267)
365.85446

>  <Cat> (1,267)
S4748

>  <Name> (1,267)
Ondansetron Hydrochloride Dihydrate

>  <Synonyms> (1,267)
N/A

>  <Target> (1,267)
5-HT Receptor

>  <Form> (1,267)
hydrochloride

>  <CAS> (1,267)
103639-04-9

>  <URL> (1,267)
http://selleckchem.com/products/ondansetron-hcl.html

$$$$
S4751 Cisapride.cdx
csChFnd80/02212513432D

 33 34  0  0  0  0  0  0  0  0999 V2000
    3.6442    3.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    4.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    1.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    1.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0677    3.5029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    5.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    4.2025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0011    4.1958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    3.5019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2794    5.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    2.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4958    6.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    5.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7045    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9210    6.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1336    5.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3449    6.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5568    5.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7685    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7685    7.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9847    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9833    8.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2016    6.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1964    7.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4081    8.4075    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9068    3.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12  7  1  1  0  0  0
  9 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,268)
1692

>  <Formula> (1,268)
C23H31ClFN3O5

>  <MolWeight> (1,268)
483.9607432

>  <Cat> (1,268)
S4751

>  <Name> (1,268)
Cisapride hydrate

>  <Synonyms> (1,268)
Propulsid, Alimix, Propulsin, Enteropride, Kinestase

>  <Target> (1,268)
5-HT Receptor

>  <Form> (1,268)
hydrate

>  <CAS> (1,268)
260779-88-2

>  <URL> (1,268)
https://www.selleckchem.com/products/cisapride-hydrate.html

$$$$
Imidapril hydrochloride.cdx
csChFnd80/02212513432D

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0453    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4660    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8206    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1900    4.6093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    5.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9532    6.8621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7838    3.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7574    3.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2433    8.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2065    9.1603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5701    8.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6307    1.1302    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 10  1  0  0  0  0
 11 20  1  6  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 13  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,269)
1693

>  <Formula> (1,269)
C20H28ClN3O6

>  <MolWeight> (1,269)
441.90582

>  <Cat> (1,269)
S2109

>  <Name> (1,269)
Imidapril HCl

>  <Synonyms> (1,269)
TA-6366

>  <Target> (1,269)
ACE,RAAS

>  <Form> (1,269)
Hydrochloride

>  <CAS> (1,269)
89396-94-1

>  <URL> (1,269)
http://selleckchem.com/products/imidapril-tanatril.html

$$$$
Azatadine dimaleate.cdx
csChFnd80/02212513432D

 38 39  0  0  0  0  0  0  0  0999 V2000
    5.0965    7.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7070    5.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1034    5.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8891    7.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    8.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822    8.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    4.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    4.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    6.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    7.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    6.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    5.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    4.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   11.6233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   11.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228    9.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    8.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    9.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791   10.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711   12.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0021    2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3021    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9021    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2021    2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4021    2.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3021    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9021    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8021    2.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 11 19  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,270)
1695

>  <Formula> (1,270)
C28H30N2O8

>  <MolWeight> (1,270)
522.5464

>  <Cat> (1,270)
S3186

>  <Name> (1,270)
Azatadine dimaleate

>  <Synonyms> (1,270)
SCH10649,Azatadine Maleate

>  <Target> (1,270)
Histamine Receptor

>  <Form> (1,270)
Dimaleate

>  <CAS> (1,270)
3978-86-7

>  <URL> (1,270)
http://selleckchem.com/products/azatadine-dimaleate.html

$$$$
S1499 Cefaclor.cdx
csChFnd80/02212513432D

 26 27  0  0  0  0  0  0  0  0999 V2000
    8.7728    4.9875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.9853    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1977    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1977    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9853    5.6875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728    4.9875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3728    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4059    2.8899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9853    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1935    0.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7770    0.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    2.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7728    6.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    5.9740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387    5.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    4.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    6.5994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7046    6.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    7.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    6.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    4.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133    7.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  2  0  0  0  0
  1 14  1  6  0  0  0
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M  END
>  <Mol_ID> (1,271)
1696

>  <Formula> (1,271)
C15H16ClN3O5S

>  <MolWeight> (1,271)
385.82264

>  <Cat> (1,271)
S1499

>  <Name> (1,271)
Cefaclor

>  <Synonyms> (1,271)
Cefachlor, Cefaclorum

>  <Target> (1,271)
Antibiotics

>  <Form> (1,271)
monohydrate

>  <CAS> (1,271)
70356-03-5

>  <URL> (1,271)
http://selleckchem.com/products/Cefaclor-(Ceclor).html

$$$$
S4753  Ganoderic acid A.cdx
csChFnd80/02212513432D

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  1 24  1  6  0  0  0
  3 25  1  1  0  0  0
 13 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 11 30  2  0  0  0  0
  4 31  1  6  0  0  0
  6 32  1  1  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,272)
1697

>  <Formula> (1,272)
C30H44O7

>  <MolWeight> (1,272)
516.66616

>  <Cat> (1,272)
S4753

>  <Name> (1,272)
Ganoderic acid A

>  <Synonyms> (1,272)
N/A

>  <Target> (1,272)
Immunology & Inflammation related

>  <Form> (1,272)
free base

>  <CAS> (1,272)
81907-62-2

>  <URL> (1,272)
http://selleckchem.com/products/ganoderic-acid-a.html

$$$$
Stavudine.cdx
csChFnd80/02212513432D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.1480    3.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4840    4.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,273)
1698

>  <Formula> (1,273)
C10H12N2O4

>  <MolWeight> (1,273)
224.21328

>  <Cat> (1,273)
S1398

>  <Name> (1,273)
Stavudine (d4T)

>  <Synonyms> (1,273)
BMY-27857, Sanilvudine, NSC 163661,d4T

>  <Target> (1,273)
Reverse Transcriptase

>  <Form> (1,273)
free base

>  <CAS> (1,273)
3056-17-5

>  <URL> (1,273)
http://selleckchem.com/products/Stavudine.html

$$$$
NS-187.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,274)
1699

>  <Formula> (1,274)
C30H31F3N8O

>  <MolWeight> (1,274)
576.6153496

>  <Cat> (1,274)
S1369

>  <Name> (1,274)
Bafetinib (INNO-406)

>  <Synonyms> (1,274)
NS-187

>  <Target> (1,274)
Bcr-Abl

>  <Form> (1,274)
free base

>  <CAS> (1,274)
859212-16-1

>  <URL> (1,274)
http://selleckchem.com/products/Bafetinib.html

$$$$
S3608 Demethylzeylasteral.cdx
csChFnd80/02212513432D

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    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3572    9.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   11.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  7 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  1  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
 10 29  1  1  0  0  0
 11 30  1  1  0  0  0
 18 31  1  1  0  0  0
 17 32  1  1  0  0  0
 12 33  1  6  0  0  0
 24 34  2  0  0  0  0
 24 35  1  0  0  0  0
 28 36  2  0  0  0  0
M  END
>  <Mol_ID> (1,275)
1700

>  <Formula> (1,275)
C29H36O6

>  <MolWeight> (1,275)
480.59254

>  <Cat> (1,275)
S3608

>  <Name> (1,275)
Demethylzeylasteral (T-96)

>  <Synonyms> (1,275)
N/A

>  <Target> (1,275)
Immunology & Inflammation related

>  <Form> (1,275)
free base

>  <CAS> (1,275)
107316-88-1

>  <URL> (1,275)
http://selleckchem.com/products/demethylzeylasteral-t-96.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/02212513432D

 47 51  0  0  0  0  0  0  0  0999 V2000
    9.7222   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.6373    9.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8415    8.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6294   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4699    8.7814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0311    9.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8481    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8583   11.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4266   11.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4958    7.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2783    9.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0807   10.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2042    8.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0228    5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2227   10.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3034    6.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0655    8.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3278   11.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0306    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2108    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5061    5.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0244    7.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2557    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4084    5.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3767    4.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9083    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4464    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3419    2.0782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0892    4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6888    3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3637    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5598    1.3986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2490    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9804    4.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6966    2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9950    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1428    2.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7161    0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5215    2.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0934    0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4170    9.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5406   10.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9270    2.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2029    7.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4157    8.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 16  1  0  0  0  0
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 17 23  1  0  0  0  0
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 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 28  1  0  0  0  0
 26 30  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  1  0  0  0
 29 33  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 36  1  0  0  0  0
 34 39  2  0  0  0  0
 34 40  1  0  0  0  0
 37 41  2  0  0  0  0
 37 42  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 14 43  1  0  0  0  0
 19 44  1  0  0  0  0
 26 45  1  0  0  0  0
 45 34  1  0  0  0  0
 21 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (1,276)
1701

>  <Formula> (1,276)
C37H42Cl2N2O6

>  <MolWeight> (1,276)
681.64518

>  <Cat> (1,276)
S3609

>  <Name> (1,276)
Berbamine dihydrochloride

>  <Synonyms> (1,276)
BA, BBM

>  <Target> (1,276)
Bcr-Abl,CaMK,NF-¦ÊB

>  <Form> (1,276)
dihydrochloride

>  <CAS> (1,276)
6078-17-7

>  <URL> (1,276)
http://selleckchem.com/products/berbamine-dihydrochloride.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/02212513432D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9118    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1346    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3366    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501    2.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  5  2  1  1  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,277)
1702

>  <Formula> (1,277)
C18H16O8

>  <MolWeight> (1,277)
360.31484

>  <Cat> (1,277)
S3612

>  <Name> (1,277)
Rosmarinic acid

>  <Synonyms> (1,277)
Rosemary acid

>  <Target> (1,277)
Complement System,I¦ÊB/IKK

>  <Form> (1,277)
free base

>  <CAS> (1,277)
20283-92-5

>  <URL> (1,277)
http://selleckchem.com/products/rosmarinic-acid.html

$$$$
S3606 Fangchinoline.cdx
csChFnd80/02212513432D

 45 51  0  0  0  0  0  0  0  0999 V2000
    2.4346    8.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614    8.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    6.7576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2048    8.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554    8.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626   10.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207    6.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    6.0514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048   10.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 28  1  0  0  0  0
 24 30  1  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 31  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  1  0  0  0
 29 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 38  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 37 43  1  0  0  0  0
 39 44  2  0  0  0  0
 39 45  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  2  0  0  0  0
M  END
>  <Mol_ID> (1,278)
1704

>  <Formula> (1,278)
C37H40N2O6

>  <MolWeight> (1,278)
608.7233

>  <Cat> (1,278)
S3606

>  <Name> (1,278)
Fangchinoline

>  <Synonyms> (1,278)
N/A

>  <Target> (1,278)
Reverse Transcriptase

>  <Form> (1,278)
free base

>  <CAS> (1,278)
33889-68-8

>  <URL> (1,278)
http://selleckchem.com/products/r-s-fangchinoline.html

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/02212513432D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4560    2.0987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325    2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    2.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,279)
1706

>  <Formula> (1,279)
C6H7NO2

>  <MolWeight> (1,279)
125.12528

>  <Cat> (1,279)
S3692

>  <Name> (1,279)
N-Ethylmaleimide (NEM)

>  <Synonyms> (1,279)
N/A

>  <Target> (1,279)
Cysteine Protease,DUB

>  <Form> (1,279)
free base

>  <CAS> (1,279)
128-53-0

>  <URL> (1,279)
http://selleckchem.com/products/n-ethylmaleimide-nem.html

$$$$
S3696 PTP Inhibitor I.cdx
csChFnd80/02212513432D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6288    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    4.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2468    2.8061    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,280)
1707

>  <Formula> (1,280)
C8H7BrO2

>  <MolWeight> (1,280)
215.04398

>  <Cat> (1,280)
S3696

>  <Name> (1,280)
PTP Inhibitor I

>  <Synonyms> (1,280)
¦Á-Bromo-4-hydroxyacetophenone, 2-Bromo-4'-hydroxyacetophenone, 4-Hydroxyphenacyl bromide, SHP-1 Inhibitor II

>  <Target> (1,280)
phosphatase

>  <Form> (1,280)
free base

>  <CAS> (1,280)
2491-38-5

>  <URL> (1,280)
http://selleckchem.com/products/ptp-inhibitor-i.html

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/02212513432D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8376    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192    3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    3.9451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    3.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504    4.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    5.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7543    2.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,281)
1708

>  <Formula> (1,281)
C7H11ClN2O2S

>  <MolWeight> (1,281)
222.69244

>  <Cat> (1,281)
S3697

>  <Name> (1,281)
Mafenide hydrochloride

>  <Synonyms> (1,281)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (1,281)
Carbonic Anhydrase

>  <Form> (1,281)
hydrochloride

>  <CAS> (1,281)
138-37-4

>  <URL> (1,281)
http://selleckchem.com/products/mafenide-hydrochloride.html

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/02212513432D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.8680    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    4.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    4.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262    6.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    6.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    6.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5061    4.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    6.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8684    5.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1411    2.0332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,282)
1709

>  <Formula> (1,282)
C19H22ClN

>  <MolWeight> (1,282)
299.83768

>  <Cat> (1,282)
S3698

>  <Name> (1,282)
Nortriptyline hydrochloride

>  <Synonyms> (1,282)
Desitriptyline HCl, ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (1,282)
Autophagy

>  <Form> (1,282)
hydrochloride

>  <CAS> (1,282)
894-71-3

>  <URL> (1,282)
http://selleckchem.com/products/nortriptyline-hydrochloride.html

$$$$
S3701 Benactyzine hydrochloride.cdx
csChFnd80/02212513432D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.6286    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    4.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768    4.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9149    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9148    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1272    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5163    1.5549    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  2  1  0  0  0  0
  3 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  3  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,283)
1711

>  <Formula> (1,283)
C20H26ClNO3

>  <MolWeight> (1,283)
363.87834

>  <Cat> (1,283)
S3701

>  <Name> (1,283)
Benactyzine hydrochloride

>  <Synonyms> (1,283)
N/A

>  <Target> (1,283)
AChR

>  <Form> (1,283)
hydrochloride

>  <CAS> (1,283)
57-37-4

>  <URL> (1,283)
http://selleckchem.com/products/benactyzine-hydrochloride.html

$$$$
S3687 Urea.cdx
csChFnd80/02212513432D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
M  END
>  <Mol_ID> (1,284)
1712

>  <Formula> (1,284)
CH4N2O

>  <MolWeight> (1,284)
60.05526

>  <Cat> (1,284)
S3687

>  <Name> (1,284)
Urea

>  <Synonyms> (1,284)
Carbonyldiamide, Ureophil

>  <Target> (1,284)
Others

>  <Form> (1,284)
free base

>  <CAS> (1,284)
57-13-6

>  <URL> (1,284)
http://selleckchem.com/products/urea.html

$$$$
S3699 2,3-Butanedione-2-monoxime.cdx
csChFnd80/02212513432D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    3.5111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177    4.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,285)
1713

>  <Formula> (1,285)
C4H7NO2

>  <MolWeight> (1,285)
101.10388

>  <Cat> (1,285)
S3699

>  <Name> (1,285)
2,3-Butanedione-2-monoxime

>  <Synonyms> (1,285)
Diacetyl monoxime, Diacetylmonoxime

>  <Target> (1,285)
MLCK

>  <Form> (1,285)
free base

>  <CAS> (1,285)
57-71-6

>  <URL> (1,285)
http://selleckchem.com/products/2-3-butanedione-2-monoxime.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/02212513432D

 70 77  0  0  0  0  0  0  0  0999 V2000
   11.8879   14.3792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   15.0858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8879   13.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1895   13.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   16.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   12.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3940   12.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2955   14.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   16.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   12.9846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.8879   17.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,286)
1715

>  <Formula> (1,286)
C48H78O19

>  <MolWeight> (1,286)
959.12152

>  <Cat> (1,286)
S3616

>  <Name> (1,286)
Asiaticoside

>  <Synonyms> (1,286)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (1,286)
ROS

>  <Form> (1,286)
free base

>  <CAS> (1,286)
16830-15-2

>  <URL> (1,286)
http://selleckchem.com/products/asiaticoside.html

$$$$
S3633 Pyrrolidinedithiocarbamate (ammonium).cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,287)
1717

>  <Formula> (1,287)
C5H12N2S2

>  <MolWeight> (1,287)
164.29218

>  <Cat> (1,287)
S3633

>  <Name> (1,287)
Pyrrolidinedithiocarbamate ammonium

>  <Synonyms> (1,287)
APDC, PDTC, Pyrrolidine dithiocarbamic acid ammonium salt

>  <Target> (1,287)
NF-¦ÊB

>  <Form> (1,287)
ammonium salt

>  <CAS> (1,287)
5108-96-3

>  <URL> (1,287)
http://selleckchem.com/products/pyrrolidinedithiocarbamate-ammoniumammonium.html

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/02212513432D

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 38 33  1  0  0  0  0
 37 34  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,288)
1718

>  <Formula> (1,288)
C42H68N2O16

>  <MolWeight> (1,288)
856.99312

>  <Cat> (1,288)
S3622

>  <Name> (1,288)
Diammonium Glycyrrhizinate

>  <Synonyms> (1,288)
N/A

>  <Target> (1,288)
Immunology & Inflammation related

>  <Form> (1,288)
ammonium salt

>  <CAS> (1,288)
79165-06-3

>  <URL> (1,288)
http://selleckchem.com/products/diammonium-glycyrrhizinate.html

$$$$
S3611 (+)-Fangchinoline.cdx
csChFnd80/02212513432D

 47 53  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    7.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 10 42  1  0  0  0  0
 42 39  1  0  0  0  0
 10 43  1  1  0  0  0
 32 44  1  0  0  0  0
 44 45  1  0  0  0  0
 23 46  1  6  0  0  0
 18 47  1  0  0  0  0
M  END
>  <Mol_ID> (1,289)
1719

>  <Formula> (1,289)
C37H40N2O6

>  <MolWeight> (1,289)
608.7233

>  <Cat> (1,289)
S3611

>  <Name> (1,289)
(+)-Fangchinoline

>  <Synonyms> (1,289)
(+)-Limacine, Tetrandrine B, Hanfangichin B

>  <Target> (1,289)
Others

>  <Form> (1,289)
free base

>  <CAS> (1,289)
436-77-1

>  <URL> (1,289)
http://selleckchem.com/products/s-s-fangchinoline.html

$$$$
S3613 Scoparone.cdx
csChFnd80/02212513432D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8555    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    0.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,290)
1720

>  <Formula> (1,290)
C11H10O4

>  <MolWeight> (1,290)
206.1947

>  <Cat> (1,290)
S3613

>  <Name> (1,290)
Scoparone

>  <Synonyms> (1,290)
6,7-dimethoxycoumarin, Aesculetin dimethyl ether, 6,7-Dimethylesculetin, Escoparone

>  <Target> (1,290)
Others

>  <Form> (1,290)
free base

>  <CAS> (1,290)
120-08-1

>  <URL> (1,290)
http://selleckchem.com/products/scoparone.html

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7509    2.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    3.5533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5841    3.5548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0184    2.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    6.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    5.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    4.6475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4441    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553    6.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    6.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    6.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    8.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3505    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    7.3991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    3.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
  9 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  5 14  2  0  0  0  0
  8 15  2  0  0  0  0
 12 16  2  0  0  0  0
  4 17  2  0  0  0  0
 13 18  1  6  0  0  0
  9 19  1  6  0  0  0
M  END
>  <Mol_ID> (1,291)
1721

>  <Formula> (1,291)
C15H18O2

>  <MolWeight> (1,291)
230.30222

>  <Cat> (1,291)
S3615

>  <Name> (1,291)
Dehydrocostus Lactone

>  <Synonyms> (1,291)
N/A

>  <Target> (1,291)
I¦ÊB/IKK

>  <Form> (1,291)
free base

>  <CAS> (1,291)
477-43-0

>  <URL> (1,291)
http://selleckchem.com/products/dehydrocostus-lactone.html

$$$$
S3629 Syringic acid.cdx
csChFnd80/02212513432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8440    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    3.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    1.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,292)
1722

>  <Formula> (1,292)
C9H10O5

>  <MolWeight> (1,292)
198.1727

>  <Cat> (1,292)
S3629

>  <Name> (1,292)
Syringic acid

>  <Synonyms> (1,292)
3,5-dimethyl ether Gallic Acid, 3,5-dimethoxy-4-hydroxy Benzoic Acid, NSC 2129, SYRA

>  <Target> (1,292)
Antioxidant

>  <Form> (1,292)
free base

>  <CAS> (1,292)
530-57-4

>  <URL> (1,292)
http://selleckchem.com/products/syringic-acid.html

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/02212513432D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6085    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    4.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326    4.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    6.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    0.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,293)
1723

>  <Formula> (1,293)
C9H10O4

>  <MolWeight> (1,293)
182.1733

>  <Cat> (1,293)
S3630

>  <Name> (1,293)
Methyl Vanillate

>  <Synonyms> (1,293)
N/A

>  <Target> (1,293)
Wnt/beta-catenin

>  <Form> (1,293)
free base

>  <CAS> (1,293)
3943-74-6

>  <URL> (1,293)
http://selleckchem.com/products/methyl-vanillate.html

$$$$
S3610 Cordycepin.cdx
csChFnd80/02212513432D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.8869    5.3861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    5.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    4.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0612    6.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    7.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293    5.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    3.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    2.9247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8813    7.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    7.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450    5.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    2.2177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4631    1.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832    2.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360    7.2231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    9.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,294)
1724

>  <Formula> (1,294)
C10H13N5O3

>  <MolWeight> (1,294)
251.24192

>  <Cat> (1,294)
S3610

>  <Name> (1,294)
Cordycepin

>  <Synonyms> (1,294)
3'-Deoxyadenosine

>  <Target> (1,294)
MMP

>  <Form> (1,294)
free base

>  <CAS> (1,294)
73-03-0

>  <URL> (1,294)
http://selleckchem.com/products/cordycepin.html

$$$$
S3621 Pazufloxacin (mesylate).cdx
csChFnd80/02212513432D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8378    2.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    3.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    4.8392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8312    5.5201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    4.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    3.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    5.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928    4.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    3.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    2.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742    6.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    7.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279    6.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    9.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    9.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6779    9.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    7.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    5.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829    1.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    1.0873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    2.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    3.8263    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9874    3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7891    3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    5.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
  5  7  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
  7 11  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 14  1  0  0  0  0
 11 17  2  0  0  0  0
  3 18  1  1  0  0  0
  9 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 10 20  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,295)
1725

>  <Formula> (1,295)
C17H19FN2O7S

>  <MolWeight> (1,295)
414.4053632

>  <Cat> (1,295)
S3621

>  <Name> (1,295)
Pazufloxacin mesylate

>  <Synonyms> (1,295)
T-3762, Pazucross

>  <Target> (1,295)
Bacterial

>  <Form> (1,295)
methanesulfonate

>  <CAS> (1,295)
163680-77-1

>  <URL> (1,295)
http://selleckchem.com/products/pazufloxacin-mesylate.html

$$$$
S3625 Tyramine.cdx
csChFnd80/02212513432D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6425    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    2.7937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,296)
1727

>  <Formula> (1,296)
C8H11NO

>  <MolWeight> (1,296)
137.17904

>  <Cat> (1,296)
S3625

>  <Name> (1,296)
Tyramine

>  <Synonyms> (1,296)
4-hydroxyphenethylamine, para-tyramine, mydrial, uteramin

>  <Target> (1,296)
TAAR

>  <Form> (1,296)
free base

>  <CAS> (1,296)
51-67-2

>  <URL> (1,296)
http://selleckchem.com/products/tyramine.html

$$$$
S3626 Sesamol.cdx
csChFnd80/02212513432D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6251    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    0.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    2.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,297)
1728

>  <Formula> (1,297)
C7H6O3

>  <MolWeight> (1,297)
138.12074

>  <Cat> (1,297)
S3626

>  <Name> (1,297)
Sesamol

>  <Synonyms> (1,297)
1,3-Benzodioxol-5-ol, 3,4-Methylenedioxyphenol

>  <Target> (1,297)
Antioxidant

>  <Form> (1,297)
free base

>  <CAS> (1,297)
533-31-3

>  <URL> (1,297)
http://selleckchem.com/products/sesamol.html

$$$$
S3627 Tryptamine.cdx
csChFnd80/02212513432D

 12 13  0  0  0  0  0  0  0  0999 V2000
    5.9680    5.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    0.2845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,298)
1729

>  <Formula> (1,298)
C10H12N2

>  <MolWeight> (1,298)
160.21568

>  <Cat> (1,298)
S3627

>  <Name> (1,298)
Tryptamine

>  <Synonyms> (1,298)
N/A

>  <Target> (1,298)
TAAR

>  <Form> (1,298)
free base

>  <CAS> (1,298)
61-54-1

>  <URL> (1,298)
http://selleckchem.com/products/tryptamine.html

$$$$
S3684 Methacholine chloride.cdx
csChFnd80/02212513432D

 12 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3725    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    3.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,299)
1730

>  <Formula> (1,299)
C8H18ClNO2

>  <MolWeight> (1,299)
195.68702

>  <Cat> (1,299)
S3684

>  <Name> (1,299)
Methacholine chloride

>  <Synonyms> (1,299)
Mecholyl chloride, Acetyl-¦Â-methylcholine chloride

>  <Target> (1,299)
AChR

>  <Form> (1,299)
chloride

>  <CAS> (1,299)
62-51-1

>  <URL> (1,299)
http://selleckchem.com/products/methacholine-chloride.html

$$$$
S3702 Dihydrothymine.cdx
csChFnd80/02212513432D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2234    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1061    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4111    0.0184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    2.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,300)
1731

>  <Formula> (1,300)
C5H8N2O2

>  <MolWeight> (1,300)
128.12922

>  <Cat> (1,300)
S3702

>  <Name> (1,300)
Dihydrothymine

>  <Synonyms> (1,300)
N/A

>  <Target> (1,300)
Nucleoside Analog/Antimetabolite

>  <Form> (1,300)
free base

>  <CAS> (1,300)
696-04-8

>  <URL> (1,300)
http://selleckchem.com/products/dihydrothymine.html

$$$$
S3732 Avibactam sodium.cdx
csChFnd80/02212513432D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.6123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.3123    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    5.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4044    2.5401    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3944    1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3944    3.5301    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    5.5498    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  7  6  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 10  1  0  0  0  0
  3 18  1  1  0  0  0
  2 19  1  0  0  0  0
 19  3  1  0  0  0  0
M  END
>  <Mol_ID> (1,301)
1733

>  <Formula> (1,301)
C7H10N3NaO6S

>  <MolWeight> (1,301)
287.22557

>  <Cat> (1,301)
S3732

>  <Name> (1,301)
Avibactam sodium

>  <Synonyms> (1,301)
AVE-1330A, NXL104

>  <Target> (1,301)
¦Â-lactamase

>  <Form> (1,301)
sodium salt

>  <CAS> (1,301)
1192491-61-4

>  <URL> (1,301)
http://selleckchem.com/products/avibactam-sodium.html

$$$$
S3675 Umbelliferone.cdx
csChFnd80/02212513432D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6420    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,302)
1735

>  <Formula> (1,302)
C9H6O3

>  <MolWeight> (1,302)
162.14214

>  <Cat> (1,302)
S3675

>  <Name> (1,302)
Umbelliferone

>  <Synonyms> (1,302)
7-hydroxycoumarin, hydrangine, skimmetine, beta-umbelliferone

>  <Target> (1,302)
Immunology & Inflammation related

>  <Form> (1,302)
free base

>  <CAS> (1,302)
93-35-6

>  <URL> (1,302)
http://selleckchem.com/products/umbelliferone.html

$$$$
S3676 Carbendazim.cdx
csChFnd80/02212513432D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4531    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    0.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532    2.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972    1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970    1.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799    2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643    3.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7634    3.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,303)
1736

>  <Formula> (1,303)
C9H9N3O2

>  <MolWeight> (1,303)
191.18666

>  <Cat> (1,303)
S3676

>  <Name> (1,303)
Carbendazim

>  <Synonyms> (1,303)
Mercarzole, Carbendazole

>  <Target> (1,303)
Fungal

>  <Form> (1,303)
free base

>  <CAS> (1,303)
10605-21-7

>  <URL> (1,303)
http://selleckchem.com/products/carbendazim.html

$$$$
S3677 Cinnamic acid.cdx
csChFnd80/02212513432D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4223    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2709    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    4.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,304)
1737

>  <Formula> (1,304)
C9H8O2

>  <MolWeight> (1,304)
148.15862

>  <Cat> (1,304)
S3677

>  <Name> (1,304)
Cinnamic acid

>  <Synonyms> (1,304)
trans-Cinnamic acid, Phenylacrylic acid, Cinnamylic acid, 3-Phenylacrylic acid|(E)-Cinnamic acid, Benzenepropenoic acid, Isocinnamic acid

>  <Target> (1,304)
Others

>  <Form> (1,304)
free base

>  <CAS> (1,304)
140-10-3

>  <URL> (1,304)
http://selleckchem.com/products/cinnamic-acid.html

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/02212513432D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,305)
1738

>  <Formula> (1,305)
C11H8O3

>  <MolWeight> (1,305)
188.17942

>  <Cat> (1,305)
S3661

>  <Name> (1,305)
2-Methoxy-1,4-naphthoquinone

>  <Synonyms> (1,305)
N/A

>  <Target> (1,305)
PKC

>  <Form> (1,305)
free base

>  <CAS> (1,305)
2348-82-5

>  <URL> (1,305)
http://selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

$$$$
S3668 Thymopentin.cdx
csChFnd80/02212513432D

 48 48  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 32 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 21 48  1  0  0  0  0
M  END
>  <Mol_ID> (1,306)
1740

>  <Formula> (1,306)
C30H49N9O9

>  <MolWeight> (1,306)
679.76496

>  <Cat> (1,306)
S3668

>  <Name> (1,306)
Thymopentin

>  <Synonyms> (1,306)
TP5

>  <Target> (1,306)
Immunology & Inflammation related

>  <Form> (1,306)
free base

>  <CAS> (1,306)
69558-55-0

>  <URL> (1,306)
http://selleckchem.com/products/thymopentin.html

$$$$
S3672 Cefonicid (sodium).cdx
csChFnd80/02212513432D

 38 39  0  0  0  0  0  0  0  0999 V2000
   15.9036   10.1746    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.2786    7.2579    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.7920    4.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0022    5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2195    4.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2241    2.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0054    2.2529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7811    2.9545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3877    2.9501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3832    4.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9977    6.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2144    7.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7896    7.1563    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.4231    5.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6463    4.3684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9955    6.4602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3640    6.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    5.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1345    4.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8523    5.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9521    7.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 38  1  1  0  0  0
M  END
>  <Mol_ID> (1,307)
1741

>  <Formula> (1,307)
C18H16N6Na2O8S3

>  <MolWeight> (1,307)
586.52958

>  <Cat> (1,307)
S3672

>  <Name> (1,307)
Cefonicid sodium

>  <Synonyms> (1,307)
Monocid sodium

>  <Target> (1,307)
Antibiotics,Bacterial

>  <Form> (1,307)
disodium salt

>  <CAS> (1,307)
61270-78-8

>  <URL> (1,307)
http://selleckchem.com/products/cefonicid-sodium.html

$$$$
S3665 Trolox.cdx
csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6386    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,308)
1743

>  <Formula> (1,308)
C14H18O4

>  <MolWeight> (1,308)
250.29032

>  <Cat> (1,308)
S3665

>  <Name> (1,308)
Trolox

>  <Synonyms> (1,308)
N/A

>  <Target> (1,308)
Vitamin

>  <Form> (1,308)
free base

>  <CAS> (1,308)
53188-07-1

>  <URL> (1,308)
http://selleckchem.com/products/trolox.html

$$$$
S3120 Doxepin hydrochloride.cdx
csChFnd80/02212513432D

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    0.0000    6.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    5.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6834    6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9572    5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    6.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    7.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,309)
1744

>  <Formula> (1,309)
C19H22ClNO

>  <MolWeight> (1,309)
315.83708

>  <Cat> (1,309)
S3120

>  <Name> (1,309)
Doxepin HCl

>  <Synonyms> (1,309)
N/A

>  <Target> (1,309)
Histamine Receptor

>  <Form> (1,309)
hydrochloride

>  <CAS> (1,309)
1229-29-4

>  <URL> (1,309)
http://selleckchem.com/products/doxepin-hydrochloride-sinequan.html

$$$$
S3690 Pargyline (hydrochloride).cdx
csChFnd80/02212513432D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4200    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1986    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2708    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  6 10  1  0  0  0  0
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 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (1,310)
1746

>  <Formula> (1,310)
C11H14ClN

>  <MolWeight> (1,310)
195.68856

>  <Cat> (1,310)
S3690

>  <Name> (1,310)
Pargyline hydrochloride

>  <Synonyms> (1,310)
Pargylamine hydrochloride

>  <Target> (1,310)
MAO

>  <Form> (1,310)
hydrochloride

>  <CAS> (1,310)
306-07-0

>  <URL> (1,310)
http://selleckchem.com/products/pargyline-hydrochloride.html

$$$$
S3671 Quinestrol.cdx
csChFnd80/02212513432D

 30 34  0  0  0  0  0  0  0  0999 V2000
   10.7224    2.7694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7224    4.1486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5014    2.0743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1527    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9375    4.8383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5014    4.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7224    5.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861    2.7694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5014    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1527    4.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0906    5.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,311)
1750

>  <Formula> (1,311)
C25H32O2

>  <MolWeight> (1,311)
364.52038

>  <Cat> (1,311)
S3671

>  <Name> (1,311)
Quinestrol

>  <Synonyms> (1,311)
Ethinylestradiol 3-cyclopentyl ether, EE2CPE, W-3566

>  <Target> (1,311)
Estrogen/progestogen Receptor

>  <Form> (1,311)
free base

>  <CAS> (1,311)
152-43-2

>  <URL> (1,311)
http://selleckchem.com/products/quinestrol.html

$$$$
S3731 Tipiracil hydrochloride.cdx
csChFnd80/02212513432D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  3  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
  9 10  1  0  0  0  0
  5  9  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,312)
1755

>  <Formula> (1,312)
C9H12Cl2N4O2

>  <MolWeight> (1,312)
279.12318

>  <Cat> (1,312)
S3731

>  <Name> (1,312)
Tipiracil hydrochloride

>  <Synonyms> (1,312)
MA-1 hydrochloride

>  <Target> (1,312)
Phosphorylase,Thymidylate Synthase

>  <Form> (1,312)
hydrochloride

>  <CAS> (1,312)
183204-72-0

>  <URL> (1,312)
http://selleckchem.com/products/tipiracil-hydrochloride.html

$$$$
S3641 Osalmid.cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    4.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    0.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    2.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    4.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6967    4.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
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 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,313)
1760

>  <Formula> (1,313)
C13H11NO3

>  <MolWeight> (1,313)
229.23134

>  <Cat> (1,313)
S3641

>  <Name> (1,313)
Osalmid

>  <Synonyms> (1,313)
N/A

>  <Target> (1,313)
DNA/RNA Synthesis,RNR

>  <Form> (1,313)
free base

>  <CAS> (1,313)
526-18-1

>  <URL> (1,313)
http://selleckchem.com/products/osalmid.html

$$$$
S3647 Mafenide (Acetate).cdx
csChFnd80/02212513432D

 16 15  0  0  0  0  0  0  0  0999 V2000
    4.8448    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    2.8169    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2648    3.5211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3506    4.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7590    1.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9895    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4144    0.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,314)
1762

>  <Formula> (1,314)
C9H14N2O4S

>  <MolWeight> (1,314)
246.28346

>  <Cat> (1,314)
S3647

>  <Name> (1,314)
Mafenide Acetate

>  <Synonyms> (1,314)
N/A

>  <Target> (1,314)
Carbonic Anhydrase

>  <Form> (1,314)
acetate

>  <CAS> (1,314)
13009-99-9

>  <URL> (1,314)
http://selleckchem.com/products/mafenide-acetate.html

$$$$
S3648 Amlexanox.cdx
csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2876    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0814    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    4.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7418    2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9513    2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9518    0.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1578    2.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9513    4.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    4.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
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 14 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,315)
1763

>  <Formula> (1,315)
C16H14N2O4

>  <MolWeight> (1,315)
298.29336

>  <Cat> (1,315)
S3648

>  <Name> (1,315)
Amlexanox (AA-673)

>  <Synonyms> (1,315)
CHX-3673, Amoxanox

>  <Target> (1,315)
Immunology & Inflammation related,I¦ÊB/IKK,TBK1

>  <Form> (1,315)
free base

>  <CAS> (1,315)
68302-57-8

>  <URL> (1,315)
http://selleckchem.com/products/amlexanox.html

$$$$
S3651 4-Amino-5-imidazolecarboxamide.cdx
csChFnd80/02212513432D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.0885    2.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    3.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379    0.6656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    4.6430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,316)
1764

>  <Formula> (1,316)
C4H6N4O

>  <MolWeight> (1,316)
126.11664

>  <Cat> (1,316)
S3651

>  <Name> (1,316)
4-Amino-5-imidazolecarboxamide

>  <Synonyms> (1,316)
N/A

>  <Target> (1,316)
Others

>  <Form> (1,316)
free base

>  <CAS> (1,316)
360-97-4

>  <URL> (1,316)
http://selleckchem.com/products/4-amino-5-imidazolecarboxamide.html

$$$$
S3655 Cefepime (Dihydrochloride Monohydrate).cdx
csChFnd80/02212513432D

 36 36  0  0  0  0  0  0  0  0999 V2000
    8.3107    2.7987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3107    4.1953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5236    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062    4.1953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5241    4.8937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7408    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5236    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162    1.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162    5.1852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7413    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9533    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3108    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357    0.0004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5639    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1650    2.7975    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5740    5.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016    3.4706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3414    3.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5006    3.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7326    1.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    7.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    5.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1652    5.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4999    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600    8.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2452    7.6699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8593    4.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254    9.4287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    9.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070    3.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647    9.9492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9493    5.5478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7991    6.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.7737    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.7737    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  6  1  0  0  0  0
  2 33  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,317)
1766

>  <Formula> (1,317)
C19H28Cl2N6O6S2

>  <MolWeight> (1,317)
571.49822

>  <Cat> (1,317)
S3655

>  <Name> (1,317)
Cefepime Dihydrochloride Monohydrate

>  <Synonyms> (1,317)
N/A

>  <Target> (1,317)
Bacterial

>  <Form> (1,317)
dihydrochloride hydrate

>  <CAS> (1,317)
123171-59-5

>  <URL> (1,317)
http://selleckchem.com/products/cefepime-dihydrochloride-monohydrate.html

$$$$
S3656 Piribedil.cdx
csChFnd80/02212513432D

 22 25  0  0  0  0  0  0  0  0999 V2000
   10.9049    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9049    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6954    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2369    4.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2351    2.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0596    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    4.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    4.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    2.8064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.7008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,318)
1767

>  <Formula> (1,318)
C16H18N4O2

>  <MolWeight> (1,318)
298.33972

>  <Cat> (1,318)
S3656

>  <Name> (1,318)
Piribedil

>  <Synonyms> (1,318)
Trivastal, Trivastan

>  <Target> (1,318)
Adrenergic Receptor,Dopamine Receptor

>  <Form> (1,318)
free base

>  <CAS> (1,318)
3605-01-4

>  <URL> (1,318)
http://selleckchem.com/products/piribedil.html

$$$$
S3657 Promestriene.cdx
csChFnd80/02212513432D

 27 30  0  0  0  0  0  0  0  0999 V2000
    9.6808    2.1088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4594    2.7969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9023    2.7969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6808    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2479    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023    4.1778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1984    2.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2479    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6808    4.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2383    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9221    5.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0111    3.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0316    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7268    5.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0867    6.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888    0.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663    0.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6808    3.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594    1.3810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023    1.3810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 25  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 26  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  1  1  0  0  0
 13 15  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,319)
1768

>  <Formula> (1,319)
C22H32O2

>  <MolWeight> (1,319)
328.48828

>  <Cat> (1,319)
S3657

>  <Name> (1,319)
Promestriene

>  <Synonyms> (1,319)
3-propyl ethyl, 17B-methyl estradiol

>  <Target> (1,319)
Estrogen/progestogen Receptor

>  <Form> (1,319)
free base

>  <CAS> (1,319)
39219-28-8

>  <URL> (1,319)
http://selleckchem.com/products/promestriene.html

$$$$
S3658 O6-Benzylguanine.cdx
csChFnd80/02212513432D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6598    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    2.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    4.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    0.2725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    6.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    8.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    9.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,320)
1769

>  <Formula> (1,320)
C12H11N5O

>  <MolWeight> (1,320)
241.24864

>  <Cat> (1,320)
S3658

>  <Name> (1,320)
O6-Benzylguanine

>  <Synonyms> (1,320)
O6-BG

>  <Target> (1,320)
DNA alkylator

>  <Form> (1,320)
free base

>  <CAS> (1,320)
19916-73-5

>  <URL> (1,320)
http://selleckchem.com/products/o6-benzylguanine.html

$$$$
S3659 Fludrocortisone (acetate).cdx
csChFnd80/02212513432D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.8356    2.7560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6921    2.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0315    2.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8356    4.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8356    1.3523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    2.7560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0315    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    4.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    4.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    4.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6200    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    4.8365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2273    5.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    4.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    6.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    5.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5677    6.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762    6.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5677    8.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158    8.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158   10.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0117    8.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    3.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    1.3523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  1  0  0  0
  4 11  1  0  0  0  0
  4 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 32  1  6  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  1  0  0  0
 19 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,321)
1770

>  <Formula> (1,321)
C23H31FO6

>  <MolWeight> (1,321)
422.4870432

>  <Cat> (1,321)
S3659

>  <Name> (1,321)
Fludrocortisone acetate

>  <Synonyms> (1,321)
9¦Á-fluorocortisol acetate

>  <Target> (1,321)
Others

>  <Form> (1,321)
free base

>  <CAS> (1,321)
514-36-3

>  <URL> (1,321)
http://selleckchem.com/products/fludrocortisone-acetate.html

$$$$
S3695 Cystamine dihydrochloride.cdx
csChFnd80/02212513432D

 10  7  0  0  0  0  0  0  0  0999 V2000
    5.3463    0.7971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    0.0626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7480    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    0.1984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1776    0.6649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.8646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,322)
1773

>  <Formula> (1,322)
C4H14Cl2N2S2

>  <MolWeight> (1,322)
225.20336

>  <Cat> (1,322)
S3695

>  <Name> (1,322)
Cystamine dihydrochloride

>  <Synonyms> (1,322)
Decarboxycystine dihydrochloride, 2-Aminoethyl disulfide dihydrochloride, 2,2'-Dithiobisethanamine dihydrochloride

>  <Target> (1,322)
Anti-infection

>  <Form> (1,322)
dihydrochloride

>  <CAS> (1,322)
56-17-7

>  <URL> (1,322)
http://selleckchem.com/products/cystamine-dihydrochloride.html

$$$$
S3742 Cholic acid.cdx
csChFnd80/02212513432D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4289    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    6.6640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3909    7.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7534    8.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1057    8.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    7.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0955    7.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4680   10.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  6  0  0  0
 15 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
  1 27  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  1  0  0  0
 19 29  2  0  0  0  0
 19 30  1  0  0  0  0
 26 31  1  6  0  0  0
 11 32  1  1  0  0  0
 12 33  1  6  0  0  0
M  END
>  <Mol_ID> (1,323)
1774

>  <Formula> (1,323)
C24H40O5

>  <MolWeight> (1,323)
408.5714

>  <Cat> (1,323)
S3742

>  <Name> (1,323)
Cholic acid

>  <Synonyms> (1,323)
N/A

>  <Target> (1,323)
Others

>  <Form> (1,323)
free base

>  <CAS> (1,323)
81-25-4

>  <URL> (1,323)
http://selleckchem.com/products/cholic-acid.html

$$$$
S3683 Methylmalonate.cdx
csChFnd80/02212513432D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,324)
1775

>  <Formula> (1,324)
C4H6O4

>  <MolWeight> (1,324)
118.08804

>  <Cat> (1,324)
S3683

>  <Name> (1,324)
Methylmalonate

>  <Synonyms> (1,324)
Methylmalonic acid, Isosuccinic Acid, NSC 25201, MMA

>  <Target> (1,324)
Others

>  <Form> (1,324)
free base

>  <CAS> (1,324)
516-05-2

>  <URL> (1,324)
http://selleckchem.com/products/methylmalonate.html

$$$$
S3711 Carbasalate Calcium.cdx
csChFnd80/02212513432D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.5758    5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5758    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    6.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8365    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8365    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    3.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    6.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    8.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0195    5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0195    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    2.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    7.0214    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
   10.5758    1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    1.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    6.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    6.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    6.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    8.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    6.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    4.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    1.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886    0.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    2.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,325)
1776

>  <Formula> (1,325)
C19H18CaN2O9

>  <MolWeight> (1,325)
458.43222

>  <Cat> (1,325)
S3711

>  <Name> (1,325)
Carbasalate Calcium

>  <Synonyms> (1,325)
Iromin, Alcacyl, Omegin, Rheomin, Solupsan

>  <Target> (1,325)
Anti-infection

>  <Form> (1,325)
calcium salt

>  <CAS> (1,325)
5749-67-7

>  <URL> (1,325)
http://selleckchem.com/products/carbasalate-calcium.html

$$$$
S3653 Spermidine trihydrochloride.cdx
csChFnd80/02212513432D

 13  9  0  0  0  0  0  0  0  0999 V2000
    6.3484    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.6340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,326)
1777

>  <Formula> (1,326)
C7H22Cl3N3

>  <MolWeight> (1,326)
254.62868

>  <Cat> (1,326)
S3653

>  <Name> (1,326)
Spermidine trihydrochloride

>  <Synonyms> (1,326)
4-Azaoctamethylenediamine trihydrochloride

>  <Target> (1,326)
Autophagy,NMDAR

>  <Form> (1,326)
trihydrochloride

>  <CAS> (1,326)
334-50-9

>  <URL> (1,326)
http://selleckchem.com/products/spermidine-trihydrochloride.html

$$$$
S3714 Lifitegrast.cdx
csChFnd80/02212513432D

 41 45  0  0  0  0  0  0  0  0999 V2000
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7304    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5533    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7304    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
  3 27  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 34  1  0  0  0  0
 26 39  2  0  0  0  0
 26 40  2  0  0  0  0
 26 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,327)
1779

>  <Formula> (1,327)
C29H24Cl2N2O7S

>  <MolWeight> (1,327)
615.48106

>  <Cat> (1,327)
S3714

>  <Name> (1,327)
Lifitegrast

>  <Synonyms> (1,327)
SAR1118,SHP-606

>  <Target> (1,327)
Integrin

>  <Form> (1,327)
free base

>  <CAS> (1,327)
1025967-78-5

>  <URL> (1,327)
http://selleckchem.com/products/lifitegrast.html

$$$$
S3720 Elafibranor.cdx
csChFnd80/02212513432D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2468    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 12  2  0  0  0  0
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 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,328)
1781

>  <Formula> (1,328)
C22H24O4S

>  <MolWeight> (1,328)
384.48856

>  <Cat> (1,328)
S3720

>  <Name> (1,328)
Elafibranor

>  <Synonyms> (1,328)
GFT505

>  <Target> (1,328)
PPAR

>  <Form> (1,328)
free base

>  <CAS> (1,328)
923978-27-2

>  <URL> (1,328)
http://selleckchem.com/products/elafibranor.html

$$$$
S3724 Velpatasvir.cdx
csChFnd80/02212513432D

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    0.0000   10.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124   10.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.8239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497   10.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9050    6.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1961    5.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5680    5.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2769    7.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8186    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1501    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1905    3.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8995    5.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5829    3.7895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1523    5.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1119    6.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5217    5.3596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5618    4.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7738    5.1229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.4828    6.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0910    6.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0507    4.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5464    2.2115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1388    2.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8232    2.7800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4003    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5311    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1235    0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9540    1.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2308    2.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3616    1.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8079    0.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  5  7  1  0  0  0  0
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 46 47  1  0  0  0  0
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 48 45  1  0  0  0  0
 49 47  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 53 49  1  0  0  0  0
 51 54  1  6  0  0  0
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 58 62  1  0  0  0  0
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 62 65  2  0  0  0  0
M  END
>  <Mol_ID> (1,329)
1784

>  <Formula> (1,329)
C49H54N8O8

>  <MolWeight> (1,329)
883.00186

>  <Cat> (1,329)
S3724

>  <Name> (1,329)
Velpatasvir

>  <Synonyms> (1,329)
GS-5816,VEL

>  <Target> (1,329)
COVID-19,HCV Protease

>  <Form> (1,329)
free base

>  <CAS> (1,329)
1377049-84-7

>  <URL> (1,329)
http://selleckchem.com/products/velpatasvir.html

$$$$
S3745 Balsalazide disodium.cdx
csChFnd80/02212513432D

 30 27  0  0  0  0  0  0  0  0999 V2000
    2.4236    2.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    4.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    0.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    0.0749    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8548    4.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    4.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638    4.2752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7840    8.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7752   11.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.3855    6.3438    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
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M  END
>  <Mol_ID> (1,330)
1786

>  <Formula> (1,330)
C17H17N3Na2O8

>  <MolWeight> (1,330)
437.31172

>  <Cat> (1,330)
S3745

>  <Name> (1,330)
Balsalazide disodium

>  <Synonyms> (1,330)
N/A

>  <Target> (1,330)
Immunology & Inflammation related,Interleukins,STAT

>  <Form> (1,330)
disodium salt dihydrate

>  <CAS> (1,330)
150399-21-6

>  <URL> (1,330)
http://selleckchem.com/products/balsalazide-disodium.html

$$$$
S3707 Ethopabate.cdx
csChFnd80/02212513432D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    5.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    5.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6320    6.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    5.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,331)
1791

>  <Formula> (1,331)
C12H15NO4

>  <MolWeight> (1,331)
237.2518

>  <Cat> (1,331)
S3707

>  <Name> (1,331)
Ethopabate

>  <Synonyms> (1,331)
Ethyl pabate

>  <Target> (1,331)
Parasite

>  <Form> (1,331)
free base

>  <CAS> (1,331)
59-06-3

>  <URL> (1,331)
http://selleckchem.com/products/ethopabate.html

$$$$
S3739 Calcipotriene.cdx
csChFnd80/02212513432D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2150    0.7015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4274    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    0.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6424    2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000    2.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    0.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    4.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395    8.8379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9607    7.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1380    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193    6.9999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6246    6.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    8.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    9.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071    8.4018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9562    9.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366   11.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5728   10.1691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9255   10.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9144    9.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2671    9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6309   11.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2560    8.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6170    7.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6079    8.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    5.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520    9.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  6  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 30  1  0  0  0  0
 26 28  1  0  0  0  0
 12 23  1  0  0  0  0
 11 16  2  0  0  0  0
  5 10  2  0  0  0  0
 15 31  1  6  0  0  0
 12 32  1  6  0  0  0
M  END
>  <Mol_ID> (1,332)
1795

>  <Formula> (1,332)
C27H40O3

>  <MolWeight> (1,332)
412.6047

>  <Cat> (1,332)
S3739

>  <Name> (1,332)
Calcipotriene

>  <Synonyms> (1,332)
Calcipotriol, MC903

>  <Target> (1,332)
Vitamin

>  <Form> (1,332)
free base

>  <CAS> (1,332)
112965-21-6

>  <URL> (1,332)
http://selleckchem.com/products/calcipotriene.html

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/02212513432D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4290    3.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4035    2.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6220    4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1910    1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    3.4870    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    2.0754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6127    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    4.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    1.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7747    2.2587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,333)
1797

>  <Formula> (1,333)
C6H14ClNO5

>  <MolWeight> (1,333)
215.63206

>  <Cat> (1,333)
S3694

>  <Name> (1,333)
Glucosamine hydrochloride

>  <Synonyms> (1,333)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (1,333)
Others

>  <Form> (1,333)
hydrochloride

>  <CAS> (1,333)
66-84-2

>  <URL> (1,333)
http://selleckchem.com/products/glucosamine-hydrochloride.html

$$$$
S3679 Flavanone.cdx
csChFnd80/02212513432D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4279    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    4.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    4.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0004    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,334)
1799

>  <Formula> (1,334)
C15H12O2

>  <MolWeight> (1,334)
224.25458

>  <Cat> (1,334)
S3679

>  <Name> (1,334)
Flavanone

>  <Synonyms> (1,334)
2,3-Dihydroflavone, 4-Flavanone, 2-Phenyl-4-chromanone, 2-Phenylchroman-4-one

>  <Target> (1,334)
Antioxidant

>  <Form> (1,334)
free base

>  <CAS> (1,334)
487-26-3

>  <URL> (1,334)
http://selleckchem.com/products/flavanone.html

$$$$
S3639 Tacrine hydrochloride hydrate.cdx
csChFnd80/02212513432D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097    2.4488    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097    0.9175    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
A   16
?xHCl?
A   17
?xH2O?
M  END
>  <Mol_ID> (1,335)
1807

>  <Formula> (1,335)
C13H14N2R2

>  <MolWeight> (1,335)
198.26366

>  <Cat> (1,335)
S3639

>  <Name> (1,335)
Tacrine hydrochloride hydrate

>  <Synonyms> (1,335)
Tacrine, Tetrahydroaminacrine, Tetrahydroaminoacridine

>  <Target> (1,335)
AChR,HNMT

>  <Form> (1,335)
hydrochloride hydrate

>  <CAS> (1,335)
206658-92-6

>  <URL> (1,335)
http://selleckchem.com/products/tacrine-hydrochloride-hydrate.html

$$$$
S3751 Quinidine sulfate.cdx
csChFnd80/02212513432D

 59 62  0  0  0  0  0  0  0  0999 V2000
   22.8927    4.9788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.4929    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3212    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    3.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    6.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4305   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0306   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4681    2.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4644    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2802    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    4.2548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9531    2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2093    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0562    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9909    4.9618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.9554    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    2.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5336    6.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    4.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4751    7.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1531    5.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3557    7.1012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7797    8.4799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6665    6.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6978    9.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9102   10.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    3.8637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1830    8.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    4.5465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1093    2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1472    5.2535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7223    5.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    1.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108    6.1878    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
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    7.8228    7.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
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 17 32  1  6  0  0  0
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 49 53  1  0  0  0  0
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 53 55  1  0  0  0  0
 53 59  1  6  0  0  0
 54 56  1  6  0  0  0
 56 57  2  0  0  0  0
M  END
>  <Mol_ID> (1,336)
1808

>  <Formula> (1,336)
C40H54N4O10S

>  <MolWeight> (1,336)
782.94256

>  <Cat> (1,336)
S3751

>  <Name> (1,336)
Quinidine hemisulfate hydrate

>  <Synonyms> (1,336)
Chinidin Sodium, Pitayine Sodium, ¦Â-quinine Sodium, (+)-quinidine Sodium

>  <Target> (1,336)
Sodium Channel

>  <Form> (1,336)
hemisulfate hydrate

>  <CAS> (1,336)
6591-63-5

>  <URL> (1,336)
http://selleckchem.com/products/quinidine-sulfate.html

$$$$
Colchicine.cdx
csChFnd80/02212513432D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.6958    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3289    0.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5371    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
  9 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  6 24  1  0  0  0  0
  5 25  1  0  0  0  0
  4 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
M  END
>  <Mol_ID> (1,337)
1810

>  <Formula> (1,337)
C22H25NO6

>  <MolWeight> (1,337)
399.437

>  <Cat> (1,337)
S2284

>  <Name> (1,337)
Colchicine (NSC 757)

>  <Synonyms> (1,337)
Colchineos, Colchisol, Colcin,NSC 757

>  <Target> (1,337)
Microtubule Associated

>  <Form> (1,337)
free base

>  <CAS> (1,337)
64-86-8

>  <URL> (1,337)
http://selleckchem.com/products/colchicine.html

$$$$
Cinchonine.cdx
csChFnd80/02212513432D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8087    5.0754    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1021    4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    5.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    6.1861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8087    6.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    7.5861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4485    8.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361    7.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1207    3.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734    8.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 22  1  6  0  0  0
 12 23  1  6  0  0  0
 19 24  1  1  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,338)
1811

>  <Formula> (1,338)
C19H22N2O

>  <MolWeight> (1,338)
294.39078

>  <Cat> (1,338)
S2283

>  <Name> (1,338)
Cinchonine(LA40221)

>  <Synonyms> (1,338)
N/A

>  <Target> (1,338)
5-alpha Reductase

>  <Form> (1,338)
free base

>  <CAS> (1,338)
118-10-5

>  <URL> (1,338)
http://selleckchem.com/products/cinchonine.html

$$$$
S3666 Ilaprazole.cdx
csChFnd80/02212513432D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.8497    1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492    3.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1813    1.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1806    3.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248    1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038    2.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4038    2.4240    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.1042    1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1034    3.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5042    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2046    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6038    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5034    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6046    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6996    5.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    3.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,339)
1813

>  <Formula> (1,339)
C19H18N4O2S

>  <MolWeight> (1,339)
366.43682

>  <Cat> (1,339)
S3666

>  <Name> (1,339)
Ilaprazole

>  <Synonyms> (1,339)
IY-81149

>  <Target> (1,339)
ATPase,Proton Pump

>  <Form> (1,339)
free base

>  <CAS> (1,339)
172152-36-2

>  <URL> (1,339)
http://selleckchem.com/products/ilaprazole.html

$$$$
S3643 Amitraz.cdx
csChFnd80/02212513432D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6464    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599    2.8247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    4.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    2.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    2.8253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1252    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1252    4.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1391    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5613    0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,340)
1815

>  <Formula> (1,340)
C19H23N3

>  <MolWeight> (1,340)
293.40602

>  <Cat> (1,340)
S3643

>  <Name> (1,340)
Amitraz

>  <Synonyms> (1,340)
NSC 324552

>  <Target> (1,340)
Adrenergic Receptor

>  <Form> (1,340)
free base

>  <CAS> (1,340)
33089-61-1

>  <URL> (1,340)
http://selleckchem.com/products/amitraz.html

$$$$
S4759 p-Coumaric Acid.cdx
csChFnd80/02212513432D

 12 12  0  0  0  0  0  0  0  0999 V2000
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
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M  END
>  <Mol_ID> (1,341)
1816

>  <Formula> (1,341)
C9H8O3

>  <MolWeight> (1,341)
164.15802

>  <Cat> (1,341)
S4759

>  <Name> (1,341)
p-Coumaric Acid

>  <Synonyms> (1,341)
4-Hydroxycinnamic acid, P-Hydroxycinnamic acid, 4-Coumaric acid, Trans-p-Coumaric acid, para-Coumaric Acid

>  <Target> (1,341)
Anti-infection

>  <Form> (1,341)
free base

>  <CAS> (1,341)
501-98-4

>  <URL> (1,341)
http://selleckchem.com/products/p-coumaric-acid.html

$$$$
S4758 Crocin.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,342)
1818

>  <Formula> (1,342)
C44H64O24

>  <MolWeight> (1,342)
976.96456

>  <Cat> (1,342)
S4758

>  <Name> (1,342)
Crocin

>  <Synonyms> (1,342)
Alpha-Crocin, Gardenia Yellow

>  <Target> (1,342)
Apoptosis related

>  <Form> (1,342)
free base

>  <CAS> (1,342)
42553-65-1

>  <URL> (1,342)
http://selleckchem.com/products/crocin.html

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,343)
1819

>  <Formula> (1,343)
C26H45NO6S

>  <MolWeight> (1,343)
499.7036

>  <Cat> (1,343)
S3654

>  <Name> (1,343)
Tauroursodeoxycholic Acid (TUDCA)

>  <Synonyms> (1,343)
N/A

>  <Target> (1,343)
Mitochondrial Metabolism

>  <Form> (1,343)
free base

>  <CAS> (1,343)
14605-22-2

>  <URL> (1,343)
http://selleckchem.com/products/tauroursodeoxycholic-acid.html

$$$$
S3938 Bisdemethoxycurcumin.cdx
csChFnd80/02212513432D

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  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
  8 12  1  0  0  0  0
  1  2  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 13 22  2  0  0  0  0
 19 23  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,344)
1820

>  <Formula> (1,344)
C19H16O4

>  <MolWeight> (1,344)
308.32794

>  <Cat> (1,344)
S3938

>  <Name> (1,344)
Bisdemethoxycurcumin (BDMC)

>  <Synonyms> (1,344)
N/A

>  <Target> (1,344)
Apoptosis related

>  <Form> (1,344)
free base

>  <CAS> (1,344)
33171-05-0

>  <URL> (1,344)
http://selleckchem.com/products/bisdemethoxycurcumin.html

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/02212513432D

 20 21  0  0  0  0  0  0  0  0999 V2000
    9.6900    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    7.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    4.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1149    7.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    8.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,345)
1822

>  <Formula> (1,345)
C16H16O4

>  <MolWeight> (1,345)
272.29584

>  <Cat> (1,345)
S3940

>  <Name> (1,345)
3'-Hydroxypterostilbene

>  <Synonyms> (1,345)
3'-HPT

>  <Target> (1,345)
ERK,JNK,p38 MAPK,S6 Kinase

>  <Form> (1,345)
free base

>  <CAS> (1,345)
475231-21-1

>  <URL> (1,345)
http://selleckchem.com/products/3-hydroxypterostilbene.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,346)
1823

>  <Formula> (1,346)
C15H12O4

>  <MolWeight> (1,346)
256.25338

>  <Cat> (1,346)
S3941

>  <Name> (1,346)
Pinocembrin

>  <Synonyms> (1,346)
Dihydrochrysin, Galangin flavanone, 5,7-Dihydroxyflavanone

>  <Target> (1,346)
ADC Cytotoxin,Anti-infection

>  <Form> (1,346)
free base

>  <CAS> (1,346)
480-39-7

>  <URL> (1,346)
http://selleckchem.com/products/pinocembrin.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/02212513432D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,347)
1824

>  <Formula> (1,347)
C16H14O4

>  <MolWeight> (1,347)
270.27996

>  <Cat> (1,347)
S3867

>  <Name> (1,347)
(E)-Cardamonin

>  <Synonyms> (1,347)
Alpinetin chalcone, cardamomin

>  <Target> (1,347)
NF-¦ÊB,TRP Channel

>  <Form> (1,347)
free base

>  <CAS> (1,347)
19309-14-9

>  <URL> (1,347)
http://selleckchem.com/products/e-cardamoni.html

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/02212513432D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2131    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    4.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    4.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    0.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4487    4.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,348)
1825

>  <Formula> (1,348)
C11H12O5

>  <MolWeight> (1,348)
224.20998

>  <Cat> (1,348)
S3981

>  <Name> (1,348)
Sinapinic Acid

>  <Synonyms> (1,348)
Sinapic acid

>  <Target> (1,348)
ACE,HDAC

>  <Form> (1,348)
free base

>  <CAS> (1,348)
530-59-6

>  <URL> (1,348)
http://selleckchem.com/products/sinapinic-acid.html

$$$$
S3983 Caryophyllene oxide.cdx
csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
    5.9962    4.3655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4693    3.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4087    4.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    5.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    4.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    3.7682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4225    1.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    2.3556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1307    3.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307    2.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    4.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3953    2.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    5.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  1  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  1  0  0  0
 10 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  6  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,349)
1826

>  <Formula> (1,349)
C15H24O

>  <MolWeight> (1,349)
220.35046

>  <Cat> (1,349)
S3983

>  <Name> (1,349)
Caryophyllene oxide

>  <Synonyms> (1,349)
N/A

>  <Target> (1,349)
Others

>  <Form> (1,349)
free base

>  <CAS> (1,349)
1139-30-6

>  <URL> (1,349)
http://selleckchem.com/products/caryophyllene-oxide.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/02212513432D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5458    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    2.1429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1209    2.8429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9085    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    4.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9749    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9804    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3742    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4280    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  4  7  1  0  0  0  0
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  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,350)
1827

>  <Formula> (1,350)
C18H22O4

>  <MolWeight> (1,350)
302.36488

>  <Cat> (1,350)
S3984

>  <Name> (1,350)
Nordihydroguaiaretic acid (NDGA)

>  <Synonyms> (1,350)
N/A

>  <Target> (1,350)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HER2,IGF-1R,Lipoxygenase

>  <Form> (1,350)
free base

>  <CAS> (1,350)
500-38-9

>  <URL> (1,350)
http://selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3959 (+)-Borneol.cdx
csChFnd80/02212513432D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  4  6  1  0  0  0  0
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  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,351)
1828

>  <Formula> (1,351)
C10H18O

>  <MolWeight> (1,351)
154.24932

>  <Cat> (1,351)
S3959

>  <Name> (1,351)
(+)-Borneol

>  <Synonyms> (1,351)
N/A

>  <Target> (1,351)
GABA Receptor

>  <Form> (1,351)
free base

>  <CAS> (1,351)
464-43-7

>  <URL> (1,351)
http://selleckchem.com/products/positive-rotation-borneol.html

$$$$
S3956 Tetramethylpyrazine.cdx
csChFnd80/02212513432D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2130    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.7858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,352)
1829

>  <Formula> (1,352)
C8H12N2

>  <MolWeight> (1,352)
136.19428

>  <Cat> (1,352)
S3956

>  <Name> (1,352)
Tetramethylpyrazine

>  <Synonyms> (1,352)
ligustrazine

>  <Target> (1,352)
Immunology & Inflammation related

>  <Form> (1,352)
free base

>  <CAS> (1,352)
1124-11-4

>  <URL> (1,352)
http://selleckchem.com/products/tetramethylpyrazine.html

$$$$
S3960 Higenamine hydrochloride.cdx
csChFnd80/02212513432D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,353)
1830

>  <Formula> (1,353)
C16H18ClNO3

>  <MolWeight> (1,353)
307.77202

>  <Cat> (1,353)
S3960

>  <Name> (1,353)
Higenamine hydrochloride

>  <Synonyms> (1,353)
Norcoclaurine HCl, (+-)-Demethylcoclaurine hydrochloride

>  <Target> (1,353)
Adrenergic Receptor

>  <Form> (1,353)
hydrochloride

>  <CAS> (1,353)
11041-94-4

>  <URL> (1,353)
http://selleckchem.com/products/higenamine-hydrochloride.html

$$$$
S3814 Tubeimoside I.cdx
csChFnd80/02212513432D

 95105  0  0  0  0  0  0  0  0999 V2000
   17.0347   11.2562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.8343   13.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8343    9.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570    9.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2903   11.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,354)
1832

>  <Formula> (1,354)
C63H98O29

>  <MolWeight> (1,354)
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>  <Cat> (1,354)
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>  <Name> (1,354)
Tubeimoside I

>  <Synonyms> (1,354)
Lobatoside H

>  <Target> (1,354)
Apoptosis related

>  <Form> (1,354)
free base

>  <CAS> (1,354)
102040-03-9

>  <URL> (1,354)
http://selleckchem.com/products/tubeimoside-i.html

$$$$
S3815 Mogroside V.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,355)
1833

>  <Formula> (1,355)
C60H102O29

>  <MolWeight> (1,355)
1287.43448

>  <Cat> (1,355)
S3815

>  <Name> (1,355)
Mogroside V

>  <Synonyms> (1,355)
N/A

>  <Target> (1,355)
Others

>  <Form> (1,355)
free base

>  <CAS> (1,355)
88901-36-4

>  <URL> (1,355)
http://selleckchem.com/products/mogroside-v.html

$$$$
S3817 Harmine hydrochloride.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,356)
1834

>  <Formula> (1,356)
C13H13ClN2O

>  <MolWeight> (1,356)
248.70812

>  <Cat> (1,356)
S3817

>  <Name> (1,356)
Harmine hydrochloride

>  <Synonyms> (1,356)
Telepathine hydrochloride

>  <Target> (1,356)
5-HT Receptor,ADC Cytotoxin,DYRK,MAO

>  <Form> (1,356)
hydrochloride

>  <CAS> (1,356)
343-27-1

>  <URL> (1,356)
http://selleckchem.com/products/harmine-hydrochloride.html

$$$$
S3819 Decursinol angelate.cdx
csChFnd80/02212513432D

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 11  4  2  0  0  0  0
 12  6  1  0  0  0  0
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 14  8  1  0  0  0  0
 15  3  1  0  0  0  0
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M  END
>  <Mol_ID> (1,357)
1835

>  <Formula> (1,357)
C19H20O5

>  <MolWeight> (1,357)
328.3591

>  <Cat> (1,357)
S3819

>  <Name> (1,357)
Decursinol angelate

>  <Synonyms> (1,357)
N/A

>  <Target> (1,357)
PKC

>  <Form> (1,357)
free base

>  <CAS> (1,357)
130848-06-5

>  <URL> (1,357)
http://selleckchem.com/products/decursinol-angelate.html

$$$$
S3822 Schisandrin A.cdx
csChFnd80/02212513432D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.9215    5.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    6.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,358)
1837

>  <Formula> (1,358)
C24H32O6

>  <MolWeight> (1,358)
416.50728

>  <Cat> (1,358)
S3822

>  <Name> (1,358)
Schisandrin A

>  <Synonyms> (1,358)
Deoxyschizandrin, Wuweizisu A

>  <Target> (1,358)
AdipoR

>  <Form> (1,358)
free base

>  <CAS> (1,358)
61281-38-7

>  <URL> (1,358)
http://selleckchem.com/products/schisandrin-a.html

$$$$
S3823 Schizandrol A.cdx
csChFnd80/02212513432D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.9063    5.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    6.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1831    3.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,359)
1838

>  <Formula> (1,359)
C24H32O7

>  <MolWeight> (1,359)
432.50668

>  <Cat> (1,359)
S3823

>  <Name> (1,359)
Schizandrol A

>  <Synonyms> (1,359)
N/A

>  <Target> (1,359)
Others

>  <Form> (1,359)
free base

>  <CAS> (1,359)
7432-28-2

>  <URL> (1,359)
http://selleckchem.com/products/schizandrol-a.html

$$$$
S3825 Glycitin.cdx
csChFnd80/02212513432D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.5223    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7348    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,360)
1840

>  <Formula> (1,360)
C22H22O10

>  <MolWeight> (1,360)
446.40408

>  <Cat> (1,360)
S3825

>  <Name> (1,360)
Glycitin

>  <Synonyms> (1,360)
Glycitein-7-¦Â-O-glucoside

>  <Target> (1,360)
Others

>  <Form> (1,360)
free base

>  <CAS> (1,360)
40246-10-4

>  <URL> (1,360)
http://selleckchem.com/products/glycitin.html

$$$$
S3826 Hydroxytyrosol.cdx
csChFnd80/02212513432D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,361)
1841

>  <Formula> (1,361)
C8H10O3

>  <MolWeight> (1,361)
154.1632

>  <Cat> (1,361)
S3826

>  <Name> (1,361)
Hydroxytyrosol

>  <Synonyms> (1,361)
3-Hydroxytyrosol; 3,4-dihydroxyphenylethanol; Dihydroxyphenylethanol; 2-(3,4-Di-hydroxyphenyl)-ethanol

>  <Target> (1,361)
Others

>  <Form> (1,361)
free base

>  <CAS> (1,361)
10597-60-1

>  <URL> (1,361)
http://selleckchem.com/products/hydroxytyrosol.html

$$$$
S3829 Isoalantolactone.cdx
csChFnd80/02212513432D

 20 22  0  0  0  0  0  0  0  0999 V2000
    7.2875    3.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    2.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0693    4.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    3.4452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4311    3.4452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4311    2.0866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6549    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999    4.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2776    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    0.6866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    4.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342    0.7319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 11  1  2  0  0  0  0
  3  2  1  0  0  0  0
 12  2  2  0  0  0  0
  8  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  5  1  0  0  0  0
  5 19  1  6  0  0  0
  6  9  1  0  0  0  0
 14  6  1  0  0  0  0
  6 15  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7 18  1  6  0  0  0
 13 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (1,362)
1844

>  <Formula> (1,362)
C15H20O2

>  <MolWeight> (1,362)
232.3181

>  <Cat> (1,362)
S3829

>  <Name> (1,362)
Isoalantolactone

>  <Synonyms> (1,362)
N/A

>  <Target> (1,362)
Apoptosis related,Fungal

>  <Form> (1,362)
Sesquiterpene lactone

>  <CAS> (1,362)
470-17-7

>  <URL> (1,362)
http://selleckchem.com/products/isoalantolactone.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/02212513432D

 40 45  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 25 32  2  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 34 40  2  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,363)
1845

>  <Formula> (1,363)
C30H18O10

>  <MolWeight> (1,363)
538.45792

>  <Cat> (1,363)
S3833

>  <Name> (1,363)
Amentoflavone

>  <Synonyms> (1,363)
Didemethyl Ginkgetin

>  <Target> (1,363)
P450 (e.g. CYP17)

>  <Form> (1,363)
free base

>  <CAS> (1,363)
1617-53-4

>  <URL> (1,363)
http://selleckchem.com/products/amentoflavone.html

$$$$
S3835 Loganin.cdx
csChFnd80/02212513432D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.2655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183    6.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    9.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    7.9655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2954    7.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    5.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   10.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    5.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
 12  7  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  1  0  0  0
 20 22  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
  4 29  1  1  0  0  0
M  END
>  <Mol_ID> (1,364)
1847

>  <Formula> (1,364)
C17H26O10

>  <MolWeight> (1,364)
390.38234

>  <Cat> (1,364)
S3835

>  <Name> (1,364)
Loganin

>  <Synonyms> (1,364)
Loganoside

>  <Target> (1,364)
AChR,BACE,BChE

>  <Form> (1,364)
free base

>  <CAS> (1,364)
18524-94-2

>  <URL> (1,364)
http://selleckchem.com/products/loganin.html

$$$$
S3836 6-Gingerol.cdx
csChFnd80/02212513432D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.8540    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    4.8939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9162    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1287    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3411    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7660    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    2.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    4.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
  1 12  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (1,365)
1848

>  <Formula> (1,365)
C17H26O4

>  <MolWeight> (1,365)
294.38594

>  <Cat> (1,365)
S3836

>  <Name> (1,365)
6-Gingerol

>  <Synonyms> (1,365)
N/A

>  <Target> (1,365)
Apoptosis related

>  <Form> (1,365)
free base

>  <CAS> (1,365)
23513-14-6

>  <URL> (1,365)
http://selleckchem.com/products/6-gingerol.html

$$$$
S3838 Carnosic acid.cdx
csChFnd80/02212513432D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0439    4.2039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8345    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    3.4901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0439    5.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    4.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    6.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6712    6.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    4.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    6.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    4.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    4.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117    2.7724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,366)
1849

>  <Formula> (1,366)
C20H28O4

>  <MolWeight> (1,366)
332.43392

>  <Cat> (1,366)
S3838

>  <Name> (1,366)
Carnosic acid

>  <Synonyms> (1,366)
Salvin

>  <Target> (1,366)
ROS

>  <Form> (1,366)
free base

>  <CAS> (1,366)
3650-09-7

>  <URL> (1,366)
http://selleckchem.com/products/carnosic-acid.html

$$$$
S3840 Baohuoside I.cdx
csChFnd80/02212513432D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
  3 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 29 34  1  1  0  0  0
 32 35  1  1  0  0  0
 30 36  1  1  0  0  0
 31 37  1  6  0  0  0
M  END
>  <Mol_ID> (1,367)
1850

>  <Formula> (1,367)
C27H30O10

>  <MolWeight> (1,367)
514.5211

>  <Cat> (1,367)
S3840

>  <Name> (1,367)
Baohuoside I

>  <Synonyms> (1,367)
Icariside II

>  <Target> (1,367)
ROS

>  <Form> (1,367)
Flavonoid glycoside

>  <CAS> (1,367)
113558-15-9

>  <URL> (1,367)
http://selleckchem.com/products/baohuoside-i.html

$$$$
S3841 Eleutheroside B.cdx
csChFnd80/02212513432D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0606    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4855    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.1062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6979    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    4.9065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2159    2.8033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    0.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9104    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4221    6.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1228    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    7.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3352    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,368)
1851

>  <Formula> (1,368)
C17H24O9

>  <MolWeight> (1,368)
372.36706

>  <Cat> (1,368)
S3841

>  <Name> (1,368)
Eleutheroside B

>  <Synonyms> (1,368)
syringin, Syringoside, Lilacin

>  <Target> (1,368)
Immunology & Inflammation related

>  <Form> (1,368)
free base

>  <CAS> (1,368)
118-34-3

>  <URL> (1,368)
http://selleckchem.com/products/eleutheroside-b.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/02212513432D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 14  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 26 31  1  1  0  0  0
 25 32  1  6  0  0  0
 24 33  1  1  0  0  0
M  END
>  <Mol_ID> (1,369)
1852

>  <Formula> (1,369)
C21H20O12

>  <MolWeight> (1,369)
464.3763

>  <Cat> (1,369)
S3842

>  <Name> (1,369)
Isoquercitrin

>  <Synonyms> (1,369)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (1,369)
Wnt/beta-catenin

>  <Form> (1,369)
free base

>  <CAS> (1,369)
482-35-9

>  <URL> (1,369)
http://selleckchem.com/products/isoquercitrin.html

$$$$
S3957 Gamma-Oryzanol.cdx
csChFnd80/02212513432D

 47 52  0  0  0  0  0  0  0  0999 V2000
   14.5413    4.9362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3308    4.2329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7557    4.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3271    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376    6.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    2.8328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1165    4.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9662    4.9427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7595    2.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7481    7.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1239    2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9058    4.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9624    6.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2988    4.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1163    3.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9096    2.8262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0267    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2926    6.7788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1050    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1187    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6970    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7217    8.1114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4867    2.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0903    8.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7821    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    4.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5193    9.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8880   10.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3170   11.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6856   11.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3774   12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    2.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7519    5.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6449    7.1411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  1  0  0  0
 15 22  1  0  0  0  0
 17 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  6  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  2  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
  6 45  1  6  0  0  0
  3 46  1  1  0  0  0
 20 47  1  6  0  0  0
M  END
>  <Mol_ID> (1,370)
1853

>  <Formula> (1,370)
C40H58O4

>  <MolWeight> (1,370)
602.88612

>  <Cat> (1,370)
S3957

>  <Name> (1,370)
Gamma-Oryzanol

>  <Synonyms> (1,370)
N/A

>  <Target> (1,370)
DNA Methyltransferase

>  <Form> (1,370)
free base

>  <CAS> (1,370)
11042-64-1

>  <URL> (1,370)
http://selleckchem.com/products/gamma-oryzanol.html

$$$$
S3968 Histamine.cdx
csChFnd80/02212513432D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,371)
1855

>  <Formula> (1,371)
C5H9N3

>  <MolWeight> (1,371)
111.14506

>  <Cat> (1,371)
S3968

>  <Name> (1,371)
Histamine

>  <Synonyms> (1,371)
N/A

>  <Target> (1,371)
Histamine Receptor

>  <Form> (1,371)
free base

>  <CAS> (1,371)
51-45-6

>  <URL> (1,371)
http://selleckchem.com/products/histamine.html

$$$$
S3766 Tanshinone IIA sulfonate (sodium).cdx
csChFnd80/02212513432D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0606    5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    4.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6155    4.5793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918    5.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    5.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0155    4.5803    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6145    5.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    3.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    7.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    5.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235    7.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3471    4.6019    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  2  5  2  0  0  0  0
  4  2  1  0  0  0  0
  2  9  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  4  2  0  0  0  0
 18  4  2  0  0  0  0
 21  5  1  0  0  0  0
  8  6  1  0  0  0  0
 19  6  2  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  0  0  0  0
  7 10  2  0  0  0  0
 20  8  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  2  0  0  0  0
 22 11  1  0  0  0  0
 15 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  2  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 15 23  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,372)
1856

>  <Formula> (1,372)
C19H17NaO6S

>  <MolWeight> (1,372)
396.38945

>  <Cat> (1,372)
S3766

>  <Name> (1,372)
Tanshinone IIA sulfonate sodium

>  <Synonyms> (1,372)
N/A

>  <Target> (1,372)
Calcium Channel,P2 Receptor,P450 (e.g. CYP17)

>  <Form> (1,372)
sodium salt

>  <CAS> (1,372)
69659-80-9

>  <URL> (1,372)
http://selleckchem.com/products/tanshinone-iia-sulfonate-sodium.html

$$$$
S3769 Palmatine.cdx
csChFnd80/02212513432D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.0651    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    2.1084    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0657    4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    2.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    4.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    6.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4847    7.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9140    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    7.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275    4.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1234    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,373)
1857

>  <Formula> (1,373)
C21H22NO4+

>  <MolWeight> (1,373)
352.40368

>  <Cat> (1,373)
S3769

>  <Name> (1,373)
Palmatine

>  <Synonyms> (1,373)
Berbericinine, Burasaine

>  <Target> (1,373)
AChR

>  <Form> (1,373)
free base

>  <CAS> (1,373)
3486-67-7

>  <URL> (1,373)
http://selleckchem.com/products/palmatine.html

$$$$
S3771 Stachydrine.cdx
csChFnd80/02212513432D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.5939    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.1586    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8410    0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    3.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    0.8539    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1841    3.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,374)
1858

>  <Formula> (1,374)
C7H13NO2

>  <MolWeight> (1,374)
143.18362

>  <Cat> (1,374)
S3771

>  <Name> (1,374)
Stachydrine

>  <Synonyms> (1,374)
Proline betaine, L-stachydrine, Methyl hygrate betaine

>  <Target> (1,374)
NF-¦ÊB

>  <Form> (1,374)
inner salt

>  <CAS> (1,374)
471-87-4

>  <URL> (1,374)
http://selleckchem.com/products/stachydrine.html

$$$$
S3774 Dehydroandrographolide Succinate Potasium Salt.cdx
csChFnd80/02212513432D

 40 41  0  0  0  0  0  0  0  0999 V2000
    8.4854    6.7480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4834    9.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    8.8433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6729    7.4369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8965    6.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1169    7.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    8.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    9.5392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9124   10.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277   11.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277   13.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2635   13.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8348   15.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4301   15.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9923   13.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5940   13.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9171    6.0585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922   10.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1853    5.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936    5.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    4.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,375)
1860

>  <Formula> (1,375)
C28H35KO10

>  <MolWeight> (1,375)
570.6698

>  <Cat> (1,375)
S3774

>  <Name> (1,375)
Dehydroandrographolide Succinate Potasium Salt

>  <Synonyms> (1,375)
N/A

>  <Target> (1,375)
Immunology & Inflammation related

>  <Form> (1,375)
potassium salt

>  <CAS> (1,375)
76958-99-1

>  <URL> (1,375)
http://selleckchem.com/products/dehydroandrographolide-succinate-potasium-salt.html

$$$$
Lappaconitine.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,376)
1862

>  <Formula> (1,376)
C32H44N2O8

>  <MolWeight> (1,376)
584.70036

>  <Cat> (1,376)
S2318

>  <Name> (1,376)
Lappaconitine

>  <Synonyms> (1,376)
N/A

>  <Target> (1,376)
Sodium Channel

>  <Form> (1,376)
free base

>  <CAS> (1,376)
32854-75-4

>  <URL> (1,376)
http://selleckchem.com/products/lappaconitine.html

$$$$
S3759 Norcantharidin.cdx
csChFnd80/02212513432D

 12 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,377)
1863

>  <Formula> (1,377)
C8H8O4

>  <MolWeight> (1,377)
168.14672

>  <Cat> (1,377)
S3759

>  <Name> (1,377)
Norcantharidin

>  <Synonyms> (1,377)
Endothall anhydride

>  <Target> (1,377)
c-Met,EGFR

>  <Form> (1,377)
free base

>  <CAS> (1,377)
29745-04-8

>  <URL> (1,377)
http://selleckchem.com/products/norcantharidin.html

$$$$
S3914 ¦Á-Hederin.cdx
csChFnd80/02212513432D

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 41 44  1  0  0  0  0
 41 45  1  1  0  0  0
 42 46  1  1  0  0  0
 44 47  1  0  0  0  0
 44 48  1  6  0  0  0
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 47 50  1  0  0  0  0
 47 51  1  6  0  0  0
 49 52  1  6  0  0  0
 49 50  1  0  0  0  0
 50 53  1  1  0  0  0
 12 56  1  1  0  0  0
M  END
>  <Mol_ID> (1,378)
1864

>  <Formula> (1,378)
C41H66O12

>  <MolWeight> (1,378)
750.95554

>  <Cat> (1,378)
S3914

>  <Name> (1,378)
¦Á-Hederin

>  <Synonyms> (1,378)
N/A

>  <Target> (1,378)
Others

>  <Form> (1,378)
free base

>  <CAS> (1,378)
27013-91-8

>  <URL> (1,378)
http://selleckchem.com/products/alpha-hederin.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0213    4.2644    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  2  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
 13 18  1  0  0  0  0
  8 19  1  6  0  0  0
  7 20  1  6  0  0  0
 21  9  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 21 25  1  6  0  0  0
 25 20  1  6  0  0  0
M  CFW  27 BOND_GSTEREO 4
M  END
>  <Mol_ID> (1,379)
1865

>  <Formula> (1,379)
C19H24ClNO4

>  <MolWeight> (1,379)
365.85116

>  <Cat> (1,379)
S3758

>  <Name> (1,379)
Sinomenine hydrochloride

>  <Synonyms> (1,379)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (1,379)
Autophagy,Immunology & Inflammation related

>  <Form> (1,379)
hydrochloride

>  <CAS> (1,379)
6080-33-7

>  <URL> (1,379)
http://selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3784 Obacunone.cdx
csChFnd80/02212513432D

 35 40  0  0  0  0  0  0  0  0999 V2000
    8.1413    4.1628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    3.4726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3566    3.4726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    5.5723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    4.1870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716    4.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    6.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    6.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    3.4920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7113    5.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1851    1.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716    5.5481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8305    3.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    7.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    2.0824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4073    4.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2727    8.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5085    8.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    4.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    9.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953    9.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9344    4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    0.6824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  5  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  6  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  6  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  2 31  1  1  0  0  0
 12 32  1  1  0  0  0
 19 33  1  6  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,380)
1870

>  <Formula> (1,380)
C26H30O7

>  <MolWeight> (1,380)
454.5122

>  <Cat> (1,380)
S3784

>  <Name> (1,380)
Obacunone (AI3-37934)

>  <Synonyms> (1,380)
CCRIS 8657

>  <Target> (1,380)
Aromatase,Nrf2

>  <Form> (1,380)
free base

>  <CAS> (1,380)
751-03-1

>  <URL> (1,380)
http://selleckchem.com/products/obacunone.html

$$$$
S3786 Glabridin.cdx
csChFnd80/02212513432D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.8248    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    4.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    0.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    4.8474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6995    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    4.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1241    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,381)
1871

>  <Formula> (1,381)
C20H20O4

>  <MolWeight> (1,381)
324.3704

>  <Cat> (1,381)
S3786

>  <Name> (1,381)
Glabridin

>  <Synonyms> (1,381)
Q-100692, KB-289522, LS-176045

>  <Target> (1,381)
GABA Receptor,PPAR

>  <Form> (1,381)
free base

>  <CAS> (1,381)
59870-68-7

>  <URL> (1,381)
http://selleckchem.com/products/glabridin.html

$$$$
S3787 Picroside I.cdx
csChFnd80/02212513432D

 38 42  0  0  0  0  0  0  0  0999 V2000
   15.8873    5.8563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7069    6.9896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5571    6.2863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2798    5.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5998    4.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8844    8.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5571    7.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3438    5.5857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3143    9.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    8.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438    4.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1261    6.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1468    7.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7052    9.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6426    3.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3406    2.7866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
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 29 30  2  0  0  0  0
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M  END
>  <Mol_ID> (1,382)
1872

>  <Formula> (1,382)
C24H28O11

>  <MolWeight> (1,382)
492.47252

>  <Cat> (1,382)
S3787

>  <Name> (1,382)
Picroside I

>  <Synonyms> (1,382)
6'-Cinnamoylcatalpol

>  <Target> (1,382)
Anti-infection

>  <Form> (1,382)
free base

>  <CAS> (1,382)
27409-30-9

>  <URL> (1,382)
http://selleckchem.com/products/picroside-i.html

$$$$
S3780 Secoisolariciresinol diglucoside.cdx
csChFnd80/02212513432D

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 37 45  1  6  0  0  0
 38 46  1  0  0  0  0
 42 47  1  6  0  0  0
 43 48  1  0  0  0  0
M  END
>  <Mol_ID> (1,383)
1873

>  <Formula> (1,383)
C32H46O16

>  <MolWeight> (1,383)
686.69804

>  <Cat> (1,383)
S3780

>  <Name> (1,383)
Secoisolariciresinol diglucoside

>  <Synonyms> (1,383)
N/A

>  <Target> (1,383)
Immunology & Inflammation related

>  <Form> (1,383)
free base

>  <CAS> (1,383)
148244-82-0

>  <URL> (1,383)
http://selleckchem.com/products/secoisolariciresinol-diglucoside.html

$$$$
S3911 Veratramine.cdx
csChFnd80/02212513432D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.8426    2.8419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0383    2.1630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6410    2.1210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,384)
1874

>  <Formula> (1,384)
C27H39NO2

>  <MolWeight> (1,384)
409.60406

>  <Cat> (1,384)
S3911

>  <Name> (1,384)
Veratramine

>  <Synonyms> (1,384)
NSC 17821, NSC 23880

>  <Target> (1,384)
Sodium Channel

>  <Form> (1,384)
free base

>  <CAS> (1,384)
60-70-8

>  <URL> (1,384)
http://selleckchem.com/products/veratramine.html

$$$$
S3912 Cephalotaxine.cdx
csChFnd80/02212513432D

 24 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,385)
1875

>  <Formula> (1,385)
C18H21NO4

>  <MolWeight> (1,385)
315.36364

>  <Cat> (1,385)
S3912

>  <Name> (1,385)
Cephalotaxine

>  <Synonyms> (1,385)
N/A

>  <Target> (1,385)
Others

>  <Form> (1,385)
free base

>  <CAS> (1,385)
24316-19-6

>  <URL> (1,385)
http://selleckchem.com/products/cephalotaxine.html

$$$$
S3929 Liquiritigenin.cdx
csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    7.2746    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  1 12  1  1  0  0  0
  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,386)
1877

>  <Formula> (1,386)
C15H12O4

>  <MolWeight> (1,386)
256.25338

>  <Cat> (1,386)
S3929

>  <Name> (1,386)
Liquiritigenin

>  <Synonyms> (1,386)
4',7-Dihydroxyflavanone

>  <Target> (1,386)
Estrogen/progestogen Receptor

>  <Form> (1,386)
free base

>  <CAS> (1,386)
578-86-9

>  <URL> (1,386)
http://selleckchem.com/products/liquiritigenin.html

$$$$
S3930 Liquiritin.cdx
csChFnd80/02212513432D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6280    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    4.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    3.5211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2071    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    5.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4666    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    6.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6780    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    5.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8892    6.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0948    5.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0948    4.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3106    6.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3072    3.5114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5271    5.6121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3106    7.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    4.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3072    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7314    6.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7307    3.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5118    1.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  6  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
 23 27  1  1  0  0  0
 24 28  1  1  0  0  0
 24 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,387)
1878

>  <Formula> (1,387)
C21H22O9

>  <MolWeight> (1,387)
418.39398

>  <Cat> (1,387)
S3930

>  <Name> (1,387)
Liquiritin

>  <Synonyms> (1,387)
Liquiritoside, Liquiritigenin-4'-O-glucoside

>  <Target> (1,387)
AKR1C

>  <Form> (1,387)
free base

>  <CAS> (1,387)
551-15-5

>  <URL> (1,387)
http://selleckchem.com/products/liquiritin.html

$$$$
S3932 Astilbin.cdx
csChFnd80/02212513432D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0942    6.3287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0942    4.9251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3308    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    7.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    8.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5252    3.5087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7623    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    9.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5113    2.1225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7307    4.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7623    8.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7326    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2949    1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9386    3.4993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0145    9.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9411    2.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7108    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1424    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355    1.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295   10.5515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  6  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 21  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 14 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,388)
1879

>  <Formula> (1,388)
C21H22O11

>  <MolWeight> (1,388)
450.39278

>  <Cat> (1,388)
S3932

>  <Name> (1,388)
Astilbin

>  <Synonyms> (1,388)
Isoastilbin, Neoastilbin, Neoisoastilbin, Taxifolin 3-O-rhamnoside, Taxifolin 3-rhamnoside

>  <Target> (1,388)
Immunology & Inflammation related

>  <Form> (1,388)
free base

>  <CAS> (1,388)
29838-67-3

>  <URL> (1,388)
http://selleckchem.com/products/astilbin.html

$$$$
S3755 Betaine.cdx
csChFnd80/02212513432D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,389)
1882

>  <Formula> (1,389)
C5H11NO2

>  <MolWeight> (1,389)
117.14634

>  <Cat> (1,389)
S3755

>  <Name> (1,389)
Betaine

>  <Synonyms> (1,389)
trimethylglycine, glycine betaine, lycine, oxyneurine

>  <Target> (1,389)
Others

>  <Form> (1,389)
inner salt

>  <CAS> (1,389)
107-43-7

>  <URL> (1,389)
http://selleckchem.com/products/betaine.html

$$$$
S3757 2'-Deoxyinosine.cdx
csChFnd80/02212513432D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.7417    5.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    5.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650    3.8724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5849    6.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    7.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    4.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    2.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670    7.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    7.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623    1.6064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4829    2.0314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0163    7.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    9.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115    1.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  1  0  0  0
 12 13  1  0  0  0  0
 13 17  1  6  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,390)
1883

>  <Formula> (1,390)
C10H12N4O4

>  <MolWeight> (1,390)
252.22668

>  <Cat> (1,390)
S3757

>  <Name> (1,390)
2'-Deoxyinosine

>  <Synonyms> (1,390)
Guanine deoxyriboside, Deoxyinosine

>  <Target> (1,390)
Others

>  <Form> (1,390)
free base

>  <CAS> (1,390)
890-38-0

>  <URL> (1,390)
http://selleckchem.com/products/2-deoxyinosine.html

$$$$
S3837 Echinocystic acid.cdx
csChFnd80/02212513432D

 37 41  0  0  0  0  0  0  0  0999 V2000
    9.7780    5.5715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5296    6.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7780    4.1614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9728    6.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9728    4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    5.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5296    7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    3.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9925    7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1492    3.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0648    5.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    4.1811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1059    6.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7780    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    3.5053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2956    2.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    5.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3706    9.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0830    9.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    4.1811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1059    2.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    3.4858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9306    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    2.0755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4826    4.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    4.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,391)
1884

>  <Formula> (1,391)
C30H48O4

>  <MolWeight> (1,391)
472.69972

>  <Cat> (1,391)
S3837

>  <Name> (1,391)
Echinocystic acid

>  <Synonyms> (1,391)
N/A

>  <Target> (1,391)
Immunology & Inflammation related

>  <Form> (1,391)
free base

>  <CAS> (1,391)
510-30-5

>  <URL> (1,391)
http://selleckchem.com/products/echinocystic-acid.html

$$$$
S3844 Rosavin.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,392)
1885

>  <Formula> (1,392)
C20H28O10

>  <MolWeight> (1,392)
428.43032

>  <Cat> (1,392)
S3844

>  <Name> (1,392)
Rosavin

>  <Synonyms> (1,392)
N/A

>  <Target> (1,392)
Others

>  <Form> (1,392)
free base

>  <CAS> (1,392)
84954-92-7

>  <URL> (1,392)
http://selleckchem.com/products/rosavin.html

$$$$
S3846 Eupatilin.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,393)
1886

>  <Formula> (1,393)
C18H16O7

>  <MolWeight> (1,393)
344.31544

>  <Cat> (1,393)
S3846

>  <Name> (1,393)
Eupatilin

>  <Synonyms> (1,393)
NSC 122413

>  <Target> (1,393)
PPAR

>  <Form> (1,393)
free base

>  <CAS> (1,393)
22368-21-4

>  <URL> (1,393)
http://selleckchem.com/products/eupatilin.html

$$$$
S3945 L-Cycloserine.cdx
csChFnd80/02212513432D

  7  7  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,394)
1890

>  <Formula> (1,394)
C3H6N2O2

>  <MolWeight> (1,394)
102.09194

>  <Cat> (1,394)
S3945

>  <Name> (1,394)
L-Cycloserine

>  <Synonyms> (1,394)
Levcycloserine, Levcicloserina, Levcycloserinum, (-)-Cycloserine, (S)-Cycloserine

>  <Target> (1,394)
Transferase

>  <Form> (1,394)
free base

>  <CAS> (1,394)
339-72-0

>  <URL> (1,394)
http://selleckchem.com/products/l-cycloserine.html

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,395)
1892

>  <Formula> (1,395)
C48H82O18

>  <MolWeight> (1,395)
947.15388

>  <Cat> (1,395)
S3811

>  <Name> (1,395)
Ginsenoside Re

>  <Synonyms> (1,395)
Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (1,395)
Beta Amyloid,JNK,NF-¦ÊB

>  <Form> (1,395)
free base

>  <CAS> (1,395)
52286-59-6

>  <URL> (1,395)
http://selleckchem.com/products/ginsenoside-re.html

$$$$
S3812 Monocrotaline.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,396)
1893

>  <Formula> (1,396)
C16H23NO6

>  <MolWeight> (1,396)
325.35692

>  <Cat> (1,396)
S3812

>  <Name> (1,396)
Monocrotaline

>  <Synonyms> (1,396)
Crotaline

>  <Target> (1,396)
Others

>  <Form> (1,396)
free base

>  <CAS> (1,396)
315-22-0

>  <URL> (1,396)
http://selleckchem.com/products/monocrotaline.html

$$$$
S3885 Pyrogallol.cdx
csChFnd80/02212513432D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,397)
1894

>  <Formula> (1,397)
C6H6O3

>  <MolWeight> (1,397)
126.11004

>  <Cat> (1,397)
S3885

>  <Name> (1,397)
Pyrogallol

>  <Synonyms> (1,397)
1,2,3-trihydroxybenzene

>  <Target> (1,397)
ROS

>  <Form> (1,397)
free base

>  <CAS> (1,397)
87-66-1

>  <URL> (1,397)
http://selleckchem.com/products/pyrogallol.html

$$$$
S3887 L-Rhamnose monohydrate.cdx
csChFnd80/02212513432D

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    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1437    3.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
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  5 10  1  6  0  0  0
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M  END
>  <Mol_ID> (1,398)
1896

>  <Formula> (1,398)
C6H14O6

>  <MolWeight> (1,398)
182.17176

>  <Cat> (1,398)
S3887

>  <Name> (1,398)
¦Á-L-Rhamnose monohydrate

>  <Synonyms> (1,398)
6-deoxy-L-mannose monohydrate, ¦Á-L-Rhamnopyranose monohydrate

>  <Target> (1,398)
Others

>  <Form> (1,398)
hydrate

>  <CAS> (1,398)
6155-35-7

>  <URL> (1,398)
https://www.selleckchem.com/products/a-l-rhamnose-monohydrate.html

$$$$
S3888 3,4`,5-Trimethoxy-trans-stilbene.cdx
csChFnd80/02212513432D

 20 21  0  0  0  0  0  0  0  0999 V2000
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,399)
1897

>  <Formula> (1,399)
C17H18O3

>  <MolWeight> (1,399)
270.32302

>  <Cat> (1,399)
S3888

>  <Name> (1,399)
3,4',5-Trimethoxy-trans-stilbene

>  <Synonyms> (1,399)
MR-3

>  <Target> (1,399)
p38 MAPK

>  <Form> (1,399)
free base

>  <CAS> (1,399)
22255-22-7

>  <URL> (1,399)
http://selleckchem.com/products/3-4-5-trimethoxy-trans-stilbene.html

$$$$
S3889 Arteether.cdx
csChFnd80/02212513432D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,400)
1898

>  <Formula> (1,400)
C17H28O5

>  <MolWeight> (1,400)
312.40122

>  <Cat> (1,400)
S3889

>  <Name> (1,400)
Arteether

>  <Synonyms> (1,400)
N/A

>  <Target> (1,400)
Parasite

>  <Form> (1,400)
free base

>  <CAS> (1,400)
75887-54-6

>  <URL> (1,400)
http://selleckchem.com/products/arteether.html

$$$$
S3892 Isopsoralen.cdx
csChFnd80/02212513432D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.6531    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    1.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5616    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,401)
1899

>  <Formula> (1,401)
C11H6O3

>  <MolWeight> (1,401)
186.16354

>  <Cat> (1,401)
S3892

>  <Name> (1,401)
Isopsoralen

>  <Synonyms> (1,401)
angelicin

>  <Target> (1,401)
ADC Cytotoxin,Immunology & Inflammation related

>  <Form> (1,401)
free base

>  <CAS> (1,401)
523-50-2

>  <URL> (1,401)
http://selleckchem.com/products/isopsoralen.html

$$$$
S3874 Curcumenol.cdx
csChFnd80/02212513432D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.7647    2.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7647    4.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4640    4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    2.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6968    5.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    3.6623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3070    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    3.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    6.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    3.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647    5.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  1  0  0  0
  8  3  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
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  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,402)
1901

>  <Formula> (1,402)
C15H22O2

>  <MolWeight> (1,402)
234.33398

>  <Cat> (1,402)
S3874

>  <Name> (1,402)
Curcumenol

>  <Synonyms> (1,402)
N/A

>  <Target> (1,402)
NF-¦ÊB,P450 (e.g. CYP17)

>  <Form> (1,402)
free base

>  <CAS> (1,402)
19431-84-6

>  <URL> (1,402)
http://selleckchem.com/products/curcumenol.html

$$$$
S3875 Alpinetin.cdx
csChFnd80/02212513432D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6848    2.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    2.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    2.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205    2.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    6.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    6.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    6.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
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  7 13  1  1  0  0  0
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  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,403)
1902

>  <Formula> (1,403)
C16H14O4

>  <MolWeight> (1,403)
270.27996

>  <Cat> (1,403)
S3875

>  <Name> (1,403)
Alpinetin

>  <Synonyms> (1,403)
N/A

>  <Target> (1,403)
PPAR

>  <Form> (1,403)
free base

>  <CAS> (1,403)
36052-37-6

>  <URL> (1,403)
http://selleckchem.com/products/alpinetin.html

$$$$
S3878 Bavachinin.cdx
csChFnd80/02212513432D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2761    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    2.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    4.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    2.7984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8531    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    4.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    6.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,404)
1904

>  <Formula> (1,404)
C21H22O4

>  <MolWeight> (1,404)
338.39698

>  <Cat> (1,404)
S3878

>  <Name> (1,404)
Bavachinin

>  <Synonyms> (1,404)
7-O-Methylbavachin

>  <Target> (1,404)
PPAR

>  <Form> (1,404)
free base

>  <CAS> (1,404)
19879-30-2

>  <URL> (1,404)
http://selleckchem.com/products/bavachinin.html

$$$$
S3883 Protopine.cdx
csChFnd80/02212513432D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.5804    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    3.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    1.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    3.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7969    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945    5.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  1  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 13 25  2  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,405)
1906

>  <Formula> (1,405)
C20H19NO5

>  <MolWeight> (1,405)
353.36856

>  <Cat> (1,405)
S3883

>  <Name> (1,405)
Protopine

>  <Synonyms> (1,405)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (1,405)
ADC Cytotoxin,Calcium Channel

>  <Form> (1,405)
free base

>  <CAS> (1,405)
130-86-9

>  <URL> (1,405)
http://selleckchem.com/products/protopine.html

$$$$
S3884 Jatrorrhizine.cdx
csChFnd80/02212513432D

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,406)
1907

>  <Formula> (1,406)
C20H20NO4+

>  <MolWeight> (1,406)
338.3771

>  <Cat> (1,406)
S3884

>  <Name> (1,406)
Jatrorrhizine

>  <Synonyms> (1,406)
Neprotin, Yatrorizine

>  <Target> (1,406)
AChR

>  <Form> (1,406)
free base

>  <CAS> (1,406)
3621-38-3

>  <URL> (1,406)
http://selleckchem.com/products/jatrorrhizine.html

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/02212513432D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7871    2.8003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9973    2.0984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5771    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    4.1968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9973    0.7019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    4.8987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5624    4.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    2.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    3.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    3.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720    2.5745    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  1  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,407)
1908

>  <Formula> (1,407)
C16H18ClNO4

>  <MolWeight> (1,407)
323.77142

>  <Cat> (1,407)
S3800

>  <Name> (1,407)
Lycorine hydrochloride

>  <Synonyms> (1,407)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochloride

>  <Target> (1,407)
ADC Cytotoxin,HCV Protease

>  <Form> (1,407)
hydrochloride

>  <CAS> (1,407)
2188-68-3

>  <URL> (1,407)
http://selleckchem.com/products/lycorine-hydrochloride.html

$$$$
S3802 Trigonelline Hydrochloride.cdx
csChFnd80/02212513432D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4322    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    3.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    1.1689    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,408)
1909

>  <Formula> (1,408)
C7H8ClNO2

>  <MolWeight> (1,408)
173.59692

>  <Cat> (1,408)
S3802

>  <Name> (1,408)
Trigonelline Hydrochloride

>  <Synonyms> (1,408)
Nicotinic acid N-methylbetaine Hydrochloride, Coffearine Hydrochloride, Gynesine Hydrochloride

>  <Target> (1,408)
Bacterial

>  <Form> (1,408)
chloride

>  <CAS> (1,408)
6138-41-6

>  <URL> (1,408)
http://selleckchem.com/products/trigonelline-hydrochloride.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/02212513432D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8632    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    2.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    6.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662    2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412    4.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 21  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,409)
1911

>  <Formula> (1,409)
C24H26O6

>  <MolWeight> (1,409)
410.45964

>  <Cat> (1,409)
S3804

>  <Name> (1,409)
Alpha-Mangostin

>  <Synonyms> (1,409)
N/A

>  <Target> (1,409)
Dehydrogenase,STING

>  <Form> (1,409)
free base

>  <CAS> (1,409)
6147-11-1

>  <URL> (1,409)
http://selleckchem.com/products/alpha-mangostin.html

$$$$
S3807 Dehydroandrographolide.cdx
csChFnd80/02212513432D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6568    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6568    4.4971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8805    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4329    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    5.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8805    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3568    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    3.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    6.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133    2.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    7.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488    8.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373    7.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    9.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    8.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    9.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   10.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,410)
1912

>  <Formula> (1,410)
C20H28O4

>  <MolWeight> (1,410)
332.43392

>  <Cat> (1,410)
S3807

>  <Name> (1,410)
Dehydroandrographolide

>  <Synonyms> (1,410)
N/A

>  <Target> (1,410)
Chloride Channel

>  <Form> (1,410)
free base

>  <CAS> (1,410)
134418-28-3

>  <URL> (1,410)
http://selleckchem.com/products/dehydroandrographolide.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/02212513432D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4961    4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961    5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7132    6.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    2.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9238    4.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    2.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9207    5.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031    5.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    3.5216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1392    3.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    6.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    4.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    2.1158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3637    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3281    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    3.5195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6432    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0895    1.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,411)
1913

>  <Formula> (1,411)
C19H18O11

>  <MolWeight> (1,411)
422.33962

>  <Cat> (1,411)
S3808

>  <Name> (1,411)
Mangiferin

>  <Synonyms> (1,411)
Alpizarin, Chinomin, Hedysarid

>  <Target> (1,411)
NF-¦ÊB,Nrf2

>  <Form> (1,411)
free base

>  <CAS> (1,411)
4773-96-0

>  <URL> (1,411)
http://selleckchem.com/products/mangiferin.html

$$$$
S3809 Imperatorin.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,412)
1914

>  <Formula> (1,412)
C16H14O4

>  <MolWeight> (1,412)
270.27996

>  <Cat> (1,412)
S3809

>  <Name> (1,412)
Imperatorin

>  <Synonyms> (1,412)
Ammidin, Marmelosin, Pentosalen, 8-Isoamylenoxypsoralen, 8-Isopentenyloxypsoralene

>  <Target> (1,412)
Calcium Channel

>  <Form> (1,412)
free base

>  <CAS> (1,412)
482-44-0

>  <URL> (1,412)
http://selleckchem.com/products/imperatorin.html

$$$$
S3847 Panaxatriol.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,413)
1915

>  <Formula> (1,413)
C30H52O4

>  <MolWeight> (1,413)
476.73148

>  <Cat> (1,413)
S3847

>  <Name> (1,413)
Panaxatriol

>  <Synonyms> (1,413)
N/A

>  <Target> (1,413)
Others

>  <Form> (1,413)
free base

>  <CAS> (1,413)
32791-84-7

>  <URL> (1,413)
http://selleckchem.com/products/panaxatriol.html

$$$$
S3915 Gracillin.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,414)
1916

>  <Formula> (1,414)
C45H72O17

>  <MolWeight> (1,414)
885.04298

>  <Cat> (1,414)
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>  <Name> (1,414)
Gracillin

>  <Synonyms> (1,414)
N/A

>  <Target> (1,414)
Others

>  <Form> (1,414)
free base

>  <CAS> (1,414)
19083-00-2

>  <URL> (1,414)
http://selleckchem.com/products/gracillin.html

$$$$
S3916 Macranthoidin B.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,415)
1917

>  <Formula> (1,415)
C65H106O32

>  <MolWeight> (1,415)
1399.51794

>  <Cat> (1,415)
S3916

>  <Name> (1,415)
Macranthoidin B

>  <Synonyms> (1,415)
Macranthoiside I

>  <Target> (1,415)
Others

>  <Form> (1,415)
free base

>  <CAS> (1,415)
136849-88-2

>  <URL> (1,415)
http://selleckchem.com/products/macranthoidin-b.html

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/02212513432D

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   10.9756    2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    4.9492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6317    7.0470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9079   12.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7459   13.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2364   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2474    2.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4215    4.2517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    6.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6298    8.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9085   13.8162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5399   14.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4317    2.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2474    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6339    4.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    4.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    9.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0266   14.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6441    2.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0507    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    6.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1841   15.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1448   15.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8692   13.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9732    7.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    5.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   12.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    6.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 55  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 56  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  1  0  0  0
 15 23  1  0  0  0  0
 24 17  1  1  0  0  0
 18 25  1  1  0  0  0
 21 26  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  6  0  0  0
 23 27  1  1  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 30 25  1  1  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  1  0  0  0
 35 42  1  1  0  0  0
 35 40  1  0  0  0  0
 36 43  1  0  0  0  0
 36 44  1  6  0  0  0
 37 45  1  0  0  0  0
 38 46  1  1  0  0  0
 38 39  1  0  0  0  0
 40 47  1  6  0  0  0
 41 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 50  1  1  0  0  0
 45 49  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 46 53  1  0  0  0  0
 49 54  1  6  0  0  0
 29 58  1  6  0  0  0
M  END
>  <Mol_ID> (1,416)
1919

>  <Formula> (1,416)
C41H68O14

>  <MolWeight> (1,416)
784.97022

>  <Cat> (1,416)
S3901

>  <Name> (1,416)
Astragaloside IV

>  <Synonyms> (1,416)
AST-IV, AS-IV

>  <Target> (1,416)
Akt,ERK,JNK,mTOR,NF-¦ÊB

>  <Form> (1,416)
free base

>  <CAS> (1,416)
84687-43-4

>  <URL> (1,416)
http://selleckchem.com/products/sastragaloside-iv.html

$$$$
S3778 Patchouli alcohol.cdx
csChFnd80/02212513432D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.8974    2.2469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7063    4.1351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2171    1.6063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2324    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    3.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368    4.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    4.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    2.5051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8667    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647    1.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3043    3.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    4.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822    2.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    1.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  1  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  1  0  0  0
  1 17  1  6  0  0  0
  3 18  1  6  0  0  0
M  END
>  <Mol_ID> (1,417)
1920

>  <Formula> (1,417)
C15H26O

>  <MolWeight> (1,417)
222.36634

>  <Cat> (1,417)
S3778

>  <Name> (1,417)
Patchouli alcohol

>  <Synonyms> (1,417)
(-)-Patchouli Alcohol, Patchoulol, Patchouli camphor

>  <Target> (1,417)
Fungal

>  <Form> (1,417)
free base

>  <CAS> (1,417)
5986-55-0

>  <URL> (1,417)
http://selleckchem.com/products/patchouli-alcohol.html

$$$$
S3790 Methyl gallate.cdx
csChFnd80/02212513432D

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,418)
1923

>  <Formula> (1,418)
C8H8O5

>  <MolWeight> (1,418)
184.14612

>  <Cat> (1,418)
S3790

>  <Name> (1,418)
Methyl gallate

>  <Synonyms> (1,418)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (1,418)
Immunology & Inflammation related

>  <Form> (1,418)
free base

>  <CAS> (1,418)
99-24-1

>  <URL> (1,418)
http://selleckchem.com/products/methyl-gallate.html

$$$$
S3794 Palmitic acid.cdx
csChFnd80/02212513432D

 18 17  0  0  0  0  0  0  0  0999 V2000
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,419)
1925

>  <Formula> (1,419)
C16H32O2

>  <MolWeight> (1,419)
256.42408

>  <Cat> (1,419)
S3794

>  <Name> (1,419)
Palmitic acid

>  <Synonyms> (1,419)
hexadecanoic acid, Cetylic acid

>  <Target> (1,419)
Others

>  <Form> (1,419)
free base

>  <CAS> (1,419)
57-10-3

>  <URL> (1,419)
http://selleckchem.com/products/palmitic-acid.html

$$$$

csChFnd80/02212513432D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.5667    2.1112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4445    2.1112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5667    3.5112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7333    2.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445    3.5112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2223    1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    4.7334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1889    3.9112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4446    5.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0000    4.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8778    5.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333    0.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111    6.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0446    3.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9779    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000    5.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890    5.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    3.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    4.7111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  9  1  1  0  0  0  0
  1 17  1  6  0  0  0
  2  6  1  0  0  0  0
  2  4  1  6  0  0  0
  5  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  3  1  0  0  0  0
  3 25  1  1  0  0  0
 19  4  1  0  0  0  0
 20  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  8  7  1  0  0  0  0
 15  7  2  0  0  0  0
 23  8  1  0  0  0  0
 13  9  1  0  0  0  0
 12 10  1  0  0  0  0
 10 21  1  1  0  0  0
 11 22  1  6  0  0  0
 11 13  1  0  0  0  0
 16 12  1  0  0  0  0
 18 12  2  0  0  0  0
 13 24  1  6  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,420)
1931

>  <Formula> (1,420)
C20H30O4

>  <MolWeight> (1,420)
334.4498

>  <Cat> (1,420)
S3921

>  <Name> (1,420)
Lathyrol

>  <Synonyms> (1,420)
N/A

>  <Target> (1,420)
Others

>  <Form> (1,420)
free base

>  <CAS> (1,420)
34420-19-4

>  <URL> (1,420)
http://selleckchem.com/products/lathyrol.html

$$$$
S3931 Ginsenoside Rd.cdx
csChFnd80/02212513432D

 69 75  0  0  0  0  0  0  0  0999 V2000
   13.4161    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1667    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4161    9.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    6.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923    8.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    6.2925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9275    8.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,421)
1932

>  <Formula> (1,421)
C48H82O18

>  <MolWeight> (1,421)
947.15388

>  <Cat> (1,421)
S3931

>  <Name> (1,421)
Ginsenoside Rd

>  <Synonyms> (1,421)
Panaxoside Rd, Sanchinoside Rd

>  <Target> (1,421)
Calcium Channel,COX,NF-¦ÊB,NOS,P450 (e.g. CYP17)

>  <Form> (1,421)
free base

>  <CAS> (1,421)
52705-93-8

>  <URL> (1,421)
http://selleckchem.com/products/ginsenoside-rd.html

$$$$
S3765 Picroside II.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,422)
1933

>  <Formula> (1,422)
C23H28O13

>  <MolWeight> (1,422)
512.46062

>  <Cat> (1,422)
S3765

>  <Name> (1,422)
Picroside II

>  <Synonyms> (1,422)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (1,422)
Immunology & Inflammation related

>  <Form> (1,422)
free base

>  <CAS> (1,422)
39012-20-9

>  <URL> (1,422)
http://selleckchem.com/products/picroside-ii.html

$$$$
S4754 Betulin.cdx
csChFnd80/02212513432D

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 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 36  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 27 31  1  1  0  0  0
 28 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (1,423)
1934

>  <Formula> (1,423)
C30H50O2

>  <MolWeight> (1,423)
442.7168

>  <Cat> (1,423)
S4754

>  <Name> (1,423)
Betulin

>  <Synonyms> (1,423)
betulinol, betuline, betulinic alcohol

>  <Target> (1,423)
Fatty Acid Synthase

>  <Form> (1,423)
free base

>  <CAS> (1,423)
473-98-3

>  <URL> (1,423)
http://selleckchem.com/products/betulin.html

$$$$
S3925 (-)-Epicatechin gallate.cdx
csChFnd80/02212513432D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0625    2.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0625    4.1979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2716    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    6.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    6.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6916    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    8.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9166    0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    9.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    8.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1161    6.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928   10.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    9.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 21  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,424)
1935

>  <Formula> (1,424)
C22H18O10

>  <MolWeight> (1,424)
442.37232

>  <Cat> (1,424)
S3925

>  <Name> (1,424)
(-)-Epicatechin gallate

>  <Synonyms> (1,424)
(?)-ECG, (?)-Epicatechin 3-gallate, (?)-Epicatechin-3-O-gallate

>  <Target> (1,424)
COX

>  <Form> (1,424)
free base

>  <CAS> (1,424)
1257-08-5

>  <URL> (1,424)
http://selleckchem.com/products/epicatechin-gallate.html

$$$$
S3926 Forsythin.cdx
csChFnd80/02212513432D

 40 44  0  0  0  0  0  0  0  0999 V2000
    8.2797    4.3286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3422    5.3682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5584    4.8989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5807    3.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    4.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0413    6.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7713    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4109    6.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111    3.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    5.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9832    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    4.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9853    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1962    4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    7.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    5.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1971    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    8.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4101    2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    7.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    9.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6220    2.8036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6209    4.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8350    2.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8328    4.9046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0470    2.8055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8362    0.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0459    4.2055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8317    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2600    2.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2578    4.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0436    7.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2173    3.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047    6.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9863    0.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 37  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 38  1  6  0  0  0
  3  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 22  1  6  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  1  0  0  0
 29 32  1  0  0  0  0
 29 33  1  6  0  0  0
 30 34  1  6  0  0  0
 30 32  1  0  0  0  0
 32 35  1  1  0  0  0
 33 36  1  0  0  0  0
 15 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,425)
1936

>  <Formula> (1,425)
C27H34O11

>  <MolWeight> (1,425)
534.55226

>  <Cat> (1,425)
S3926

>  <Name> (1,425)
Forsythin

>  <Synonyms> (1,425)
Phillyrin

>  <Target> (1,425)
PDE

>  <Form> (1,425)
free base

>  <CAS> (1,425)
487-41-2

>  <URL> (1,425)
http://selleckchem.com/products/forsythin.html

$$$$
S3927 Swertiamarin.cdx
csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.4764    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    3.4981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6327    3.4981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2656    4.2009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6327    2.0929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4219    1.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0546    3.4981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4219    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.0929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6873    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.4981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0546    2.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    5.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8983    2.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6873    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6873    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    6.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8983    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    4.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  1  2  0  0  0  0
 12  1  1  0  0  0  0
  4  2  1  0  0  0  0
 18  2  1  0  0  0  0
  3 10  1  1  0  0  0
  5  3  1  0  0  0  0
  8  3  1  0  0  0  0
  4 15  1  6  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 19  1  6  0  0  0
  6 20  1  1  0  0  0
 11  6  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  1  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  6  0  0  0
 16 12  1  0  0  0  0
 17 12  2  0  0  0  0
 13 24  1  1  0  0  0
 21 15  2  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
 25 24  1  0  0  0  0
  2 26  1  1  0  0  0
M  END
>  <Mol_ID> (1,426)
1937

>  <Formula> (1,426)
C16H22O10

>  <MolWeight> (1,426)
374.33988

>  <Cat> (1,426)
S3927

>  <Name> (1,426)
Swertiamarin

>  <Synonyms> (1,426)
Swertiamaroside

>  <Target> (1,426)
Others

>  <Form> (1,426)
free base

>  <CAS> (1,426)
17388-39-5

>  <URL> (1,426)
http://selleckchem.com/products/swertiamarin.html

$$$$
S3928 Baccatin ¢ó.cdx
csChFnd80/02212513432D

 44 48  0  0  0  0  0  0  0  0999 V2000
    5.1610    6.1050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7007    6.2255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2418    5.2649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1078    7.3949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0303    7.6100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1437    6.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8608    4.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731    5.1263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8271    3.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331    7.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2496    8.2415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0315    9.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5644    7.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070    8.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2441    4.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    3.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943    5.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2121    3.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321    7.2484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7046    9.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570    9.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2603    5.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5809    3.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    6.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015    4.9627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7903    2.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0464    5.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924    8.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300    6.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,427)
1938

>  <Formula> (1,427)
C31H38O11

>  <MolWeight> (1,427)
586.62682

>  <Cat> (1,427)
S3928

>  <Name> (1,427)
Baccatin ¢ó

>  <Synonyms> (1,427)
N/A

>  <Target> (1,427)
Immunology & Inflammation related

>  <Form> (1,427)
free base

>  <CAS> (1,427)
27548-93-2

>  <URL> (1,427)
http://selleckchem.com/products/Baccatin-iii.html

$$$$
S4797 Nicergoline.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,428)
1939

>  <Formula> (1,428)
C24H26BrN3O3

>  <MolWeight> (1,428)
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>  <Cat> (1,428)
S4797

>  <Name> (1,428)
Nicergoline

>  <Synonyms> (1,428)
N/A

>  <Target> (1,428)
Adrenergic Receptor

>  <Form> (1,428)
free base

>  <CAS> (1,428)
27848-84-6

>  <URL> (1,428)
http://selleckchem.com/products/nicergoline.html

$$$$
KY02111.cdx
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>  <Mol_ID> (1,429)
1941

>  <Formula> (1,429)
C18H17ClN2O3S

>  <MolWeight> (1,429)
376.85718

>  <Cat> (1,429)
S7096

>  <Name> (1,429)
KY02111

>  <Synonyms> (1,429)
N/A

>  <Target> (1,429)
Wnt/beta-catenin

>  <Form> (1,429)
free base

>  <CAS> (1,429)
1118807-13-8

>  <URL> (1,429)
http://selleckchem.com/products/ky02111.html

$$$$
IPA-3.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,430)
1942

>  <Formula> (1,430)
C20H14O2S2

>  <MolWeight> (1,430)
350.45396

>  <Cat> (1,430)
S7093

>  <Name> (1,430)
IPA-3

>  <Synonyms> (1,430)
N/A

>  <Target> (1,430)
PAK

>  <Form> (1,430)
free base

>  <CAS> (1,430)
42521-82-4

>  <URL> (1,430)
http://selleckchem.com/products/ipa-3.html

$$$$
PP2.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,431)
1943

>  <Formula> (1,431)
C15H16ClN5

>  <MolWeight> (1,431)
301.77404

>  <Cat> (1,431)
S7008

>  <Name> (1,431)
PP2

>  <Synonyms> (1,431)
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>  <Target> (1,431)
Src

>  <Form> (1,431)
free base

>  <CAS> (1,431)
172889-27-9

>  <URL> (1,431)
http://selleckchem.com/products/pp2.html

$$$$
PD168393.cdx
csChFnd80/02212513432D

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C17H13BrN4O

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>  <Name> (1,432)
PD168393

>  <Synonyms> (1,432)
N/A

>  <Target> (1,432)
EGFR

>  <Form> (1,432)
free base

>  <CAS> (1,432)
194423-15-9

>  <URL> (1,432)
http://selleckchem.com/products/pd168393.html

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10058-F4.cdx
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>  <Formula> (1,433)
C12H11NOS2

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S7153

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10058-F4

>  <Synonyms> (1,433)
N/A

>  <Target> (1,433)
Apoptosis related,Autophagy,Myc

>  <Form> (1,433)
free base

>  <CAS> (1,433)
403811-55-2

>  <URL> (1,433)
http://selleckchem.com/products/10058-f4.html

$$$$
Batimastat (BB-94).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,434)
1946

>  <Formula> (1,434)
C23H31N3O4S2

>  <MolWeight> (1,434)
477.63994

>  <Cat> (1,434)
S7155

>  <Name> (1,434)
Batimastat (BB-94)

>  <Synonyms> (1,434)
N/A

>  <Target> (1,434)
MMP

>  <Form> (1,434)
free base

>  <CAS> (1,434)
130370-60-4

>  <URL> (1,434)
http://selleckchem.com/products/bb-94.html

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,435)
1947

>  <Formula> (1,435)
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>  <Cat> (1,435)
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>  <Name> (1,435)
Ilomastat

>  <Synonyms> (1,435)
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>  <Target> (1,435)
MMP

>  <Form> (1,435)
free base

>  <CAS> (1,435)
142880-36-2

>  <URL> (1,435)
http://selleckchem.com/products/gm6001.html

$$$$
EPZ004777.cdx
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M  END
>  <Mol_ID> (1,436)
1948

>  <Formula> (1,436)
C28H41N7O4

>  <MolWeight> (1,436)
539.66964

>  <Cat> (1,436)
S7353

>  <Name> (1,436)
EPZ004777

>  <Synonyms> (1,436)
N/A

>  <Target> (1,436)
Apoptosis related,DOT1,Histone Methyltransferase

>  <Form> (1,436)
free base

>  <CAS> (1,436)
1338466-77-5

>  <URL> (1,436)
http://selleckchem.com/products/epz004777.html

$$$$
XL888.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,437)
1949

>  <Formula> (1,437)
C29H37N5O3

>  <MolWeight> (1,437)
503.63578

>  <Cat> (1,437)
S7122

>  <Name> (1,437)
XL888

>  <Synonyms> (1,437)
N/A

>  <Target> (1,437)
HSP (HSP90)

>  <Form> (1,437)
free base

>  <CAS> (1,437)
1149705-71-4

>  <URL> (1,437)
http://selleckchem.com/products/xl888.html

$$$$
PP1.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,438)
1950

>  <Formula> (1,438)
C16H19N5

>  <MolWeight> (1,438)
281.35556

>  <Cat> (1,438)
S7060

>  <Name> (1,438)
PP1

>  <Synonyms> (1,438)
AGL 1872, EI 275

>  <Target> (1,438)
Src

>  <Form> (1,438)
free base

>  <CAS> (1,438)
172889-26-8

>  <URL> (1,438)
http://selleckchem.com/products/pp1.html

$$$$
CGK 733.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,439)
1951

>  <Formula> (1,439)
C23H18Cl3FN4O3S

>  <MolWeight> (1,439)
555.8364232

>  <Cat> (1,439)
S7136

>  <Name> (1,439)
CGK 733

>  <Synonyms> (1,439)
N/A

>  <Target> (1,439)
ATM/ATR

>  <Form> (1,439)
free base

>  <CAS> (1,439)
905973-89-9

>  <URL> (1,439)
http://selleckchem.com/products/cgk-733.html

$$$$
LDK378.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,440)
1952

>  <Formula> (1,440)
C28H36ClN5O3S

>  <MolWeight> (1,440)
558.13514

>  <Cat> (1,440)
S7083

>  <Name> (1,440)
Ceritinib (LDK378)

>  <Synonyms> (1,440)
N/A

>  <Target> (1,440)
ALK,FLT3,IGF-1R,Serine/threonin kinase

>  <Form> (1,440)
free base

>  <CAS> (1,440)
1032900-25-6

>  <URL> (1,440)
http://selleckchem.com/products/ldk378.html

$$$$
LY2835219.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,441)
1953

>  <Formula> (1,441)
C28H36F2N8O3S

>  <MolWeight> (1,441)
602.6990464

>  <Cat> (1,441)
S7158

>  <Name> (1,441)
Abemaciclib mesylate (LY2835219)

>  <Synonyms> (1,441)
N/A

>  <Target> (1,441)
CDK

>  <Form> (1,441)
mesylate

>  <CAS> (1,441)
1231930-82-7

>  <URL> (1,441)
http://selleckchem.com/products/ly2835219.html

$$$$
TCID.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,442)
1954

>  <Formula> (1,442)
C9H2Cl4O2

>  <MolWeight> (1,442)
283.92298

>  <Cat> (1,442)
S7140

>  <Name> (1,442)
TCID

>  <Synonyms> (1,442)
N/A

>  <Target> (1,442)
DUB

>  <Form> (1,442)
free base

>  <CAS> (1,442)
30675-13-9

>  <URL> (1,442)
http://selleckchem.com/products/tcid.html

$$$$
NU6027.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,443)
1955

>  <Formula> (1,443)
C11H17N5O2

>  <MolWeight> (1,443)
251.28498

>  <Cat> (1,443)
S7114

>  <Name> (1,443)
NU6027

>  <Synonyms> (1,443)
N/A

>  <Target> (1,443)
CDK

>  <Form> (1,443)
free base

>  <CAS> (1,443)
220036-08-8

>  <URL> (1,443)
http://selleckchem.com/products/nu6027.html

$$$$
IU1.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,444)
1956

>  <Formula> (1,444)
C18H21FN2O

>  <MolWeight> (1,444)
300.3705432

>  <Cat> (1,444)
S7134

>  <Name> (1,444)
IU1

>  <Synonyms> (1,444)
N/A

>  <Target> (1,444)
Autophagy,DUB

>  <Form> (1,444)
free base

>  <CAS> (1,444)
314245-33-5

>  <URL> (1,444)
http://selleckchem.com/products/iu1.html

$$$$
SANT-1.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,445)
1957

>  <Formula> (1,445)
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>  <MolWeight> (1,445)
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N/A

>  <Target> (1,445)
Hedgehog/Smoothened

>  <Form> (1,445)
free base

>  <CAS> (1,445)
304909-07-7

>  <URL> (1,445)
http://selleckchem.com/products/sant-1.html

$$$$
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>  <Mol_ID> (1,446)
1958

>  <Formula> (1,446)
C26H27F4N7O2

>  <MolWeight> (1,446)
545.5318928

>  <Cat> (1,446)
S7206

>  <Name> (1,446)
CNX-2006

>  <Synonyms> (1,446)
N/A

>  <Target> (1,446)
EGFR

>  <Form> (1,446)
free base

>  <CAS> (1,446)
1375465-09-0

>  <URL> (1,446)
http://selleckchem.com/products/cnx-2006.html

$$$$
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>  <Mol_ID> (1,447)
1959

>  <Formula> (1,447)
C31H35F3N6O7S2

>  <MolWeight> (1,447)
724.7708096

>  <Cat> (1,447)
S7194

>  <Name> (1,447)
Olverembatinib dimesylate (HQP1351)

>  <Synonyms> (1,447)
GZD824 Dimesylate

>  <Target> (1,447)
Bcr-Abl

>  <Form> (1,447)
Mesylate

>  <CAS> (1,447)
1421783-64-3

>  <URL> (1,447)
http://selleckchem.com/products/gzd824.html

$$$$
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>  <Formula> (1,448)
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>  <Name> (1,448)
LDN-57444

>  <Synonyms> (1,448)
N/A

>  <Target> (1,448)
DUB

>  <Form> (1,448)
free base

>  <CAS> (1,448)
668467-91-2

>  <URL> (1,448)
http://selleckchem.com/products/ldn-57444.html

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csChFnd80/02212513432D

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>  <Mol_ID> (1,449)
1961

>  <Formula> (1,449)
C16H14N4O2S

>  <MolWeight> (1,449)
326.37296

>  <Cat> (1,449)
S7195

>  <Name> (1,449)
RKI-1447

>  <Synonyms> (1,449)
N/A

>  <Target> (1,449)
ROCK

>  <Form> (1,449)
free base

>  <CAS> (1,449)
1342278-01-6

>  <URL> (1,449)
http://selleckchem.com/products/rki-1447.html

$$$$
AGI5198.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,450)
1962

>  <Formula> (1,450)
C27H31FN4O2

>  <MolWeight> (1,450)
462.5590432

>  <Cat> (1,450)
S7185

>  <Name> (1,450)
AGI-5198

>  <Synonyms> (1,450)
IDH-C35

>  <Target> (1,450)
Dehydrogenase

>  <Form> (1,450)
free base

>  <CAS> (1,450)
1355326-35-0

>  <URL> (1,450)
http://selleckchem.com/products/agi-5198.html

$$$$
untitled.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,451)
1963

>  <Formula> (1,451)
C24H25ClN6O

>  <MolWeight> (1,451)
448.9479

>  <Cat> (1,451)
S7106

>  <Name> (1,451)
AZD3463

>  <Synonyms> (1,451)
N/A

>  <Target> (1,451)
ALK,Apoptosis related,Autophagy,IGF-1R

>  <Form> (1,451)
free base

>  <CAS> (1,451)
1356962-20-3

>  <URL> (1,451)
http://selleckchem.com/products/azd3463.html

$$$$
P005091(P5091) .cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,452)
1964

>  <Formula> (1,452)
C12H7Cl2NO3S2

>  <MolWeight> (1,452)
348.22488

>  <Cat> (1,452)
S7132

>  <Name> (1,452)
P5091 (P005091)

>  <Synonyms> (1,452)
N/A

>  <Target> (1,452)
DUB

>  <Form> (1,452)
free base

>  <CAS> (1,452)
882257-11-6

>  <URL> (1,452)
http://selleckchem.com/products/p5091-p005091.html

$$$$
S3982 Batyl alcohol.cdx
csChFnd80/02212513432D

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   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,453)
1966

>  <Formula> (1,453)
C21H44O3

>  <MolWeight> (1,453)
344.57226

>  <Cat> (1,453)
S3982

>  <Name> (1,453)
Batyl alcohol

>  <Synonyms> (1,453)
Batilol, Stearyl monoglyceride, 1-O-Octadecylglycerol, Batilolum

>  <Target> (1,453)
Immunology & Inflammation related

>  <Form> (1,453)
free base

>  <CAS> (1,453)
544-62-7

>  <URL> (1,453)
http://selleckchem.com/products/batyl-alcohol.html

$$$$
S3908 4'-Demethylpodophyllotoxin.cdx
csChFnd80/02212513432D

 31 35  0  0  0  0  0  0  0  0999 V2000
    5.8013    5.6099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5874    6.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0338    6.3236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7754    4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874    7.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519    5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0338    7.7066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3627    5.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    8.4107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3519    8.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    6.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3627    8.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1453    7.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8139    4.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1414    2.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4165    2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923    4.9348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1788    9.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  6  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  6  0  0  0
 12 20  2  0  0  0  0
 13 21  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,454)
1970

>  <Formula> (1,454)
C21H20O8

>  <MolWeight> (1,454)
400.3787

>  <Cat> (1,454)
S3908

>  <Name> (1,454)
4'-Demethylpodophyllotoxin

>  <Synonyms> (1,454)
N/A

>  <Target> (1,454)
Others

>  <Form> (1,454)
free base

>  <CAS> (1,454)
40505-27-9

>  <URL> (1,454)
http://selleckchem.com/products/4-demethylpodophyllotoxin.html

$$$$
S3922 (-)-epigallocatechin.cdx
csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.0591    4.1896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2745    3.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2805    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377    6.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    6.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283    5.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7054    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9088    4.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    6.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    4.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9208    1.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    5.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069    7.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,455)
1973

>  <Formula> (1,455)
C15H14O7

>  <MolWeight> (1,455)
306.26746

>  <Cat> (1,455)
S3922

>  <Name> (1,455)
(-)-epigallocatechin

>  <Synonyms> (1,455)
N/A

>  <Target> (1,455)
Beta Amyloid

>  <Form> (1,455)
free base

>  <CAS> (1,455)
970-74-1

>  <URL> (1,455)
http://selleckchem.com/products/neg-rotation-epigallocatechin.html

$$$$
S3923 Ginsenoside Rg1.cdx
csChFnd80/02212513432D

 59 64  0  0  0  0  0  0  0  0999 V2000
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    6.0421    8.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6045    8.2409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4154   10.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   11.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9974   12.4693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 34 38  1  1  0  0  0
 34 36  1  0  0  0  0
 36 39  1  6  0  0  0
 37 40  1  0  0  0  0
 45 44  1  1  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  6  0  0  0
 48 51  1  0  0  0  0
 48 52  1  1  0  0  0
 49 53  1  1  0  0  0
 49 51  1  0  0  0  0
 51 54  1  6  0  0  0
 52 55  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END
>  <Mol_ID> (1,456)
1974

>  <Formula> (1,456)
C42H72O14

>  <MolWeight> (1,456)
801.01268

>  <Cat> (1,456)
S3923

>  <Name> (1,456)
Ginsenoside Rg1

>  <Synonyms> (1,456)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (1,456)
Beta Amyloid,NF-¦ÊB

>  <Form> (1,456)
free base

>  <CAS> (1,456)
22427-39-0

>  <URL> (1,456)
http://selleckchem.com/products/ginsenoside-rg1.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/02212513432D

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   13.1660    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3997    7.8581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9531    7.9204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1660   10.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6332    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3997    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997    9.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9531    6.5103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7197    8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841    9.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997   10.6984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6332   10.0040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0696    8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6023    6.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1660    5.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7197    5.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    7.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997   12.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8359   10.6984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0696   10.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    6.5103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4450    4.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8177    4.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8359   12.1085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2523    5.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5091   12.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0696   12.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2922   13.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0498    6.5415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3638   14.1610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2823   12.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6099   16.2647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.2762    5.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4351   16.9790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6078    1.3892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8679    1.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2307   16.8945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3430    2.0215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1717    4.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4761   16.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2399   18.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1717    1.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6380   16.8821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4418   18.9717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0372   18.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6209   18.2882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.8085   16.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4658   20.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1660    7.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841    5.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6023   11.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1005   11.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 78  1  6  0  0  0
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  2  6  1  0  0  0  0
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  8 15  1  0  0  0  0
  8 79  1  6  0  0  0
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 11 18  1  1  0  0  0
 11 12  1  0  0  0  0
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 12 80  1  1  0  0  0
 13 20  1  0  0  0  0
 16 21  1  0  0  0  0
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 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 81  1  6  0  0  0
 21 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  6  0  0  0
 29 25  1  1  0  0  0
 30 26  1  1  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
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 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 41  1  0  0  0  0
 35 42  1  6  0  0  0
 36 43  2  0  0  0  0
 44 37  1  1  0  0  0
 38 45  1  0  0  0  0
 38 46  1  1  0  0  0
 39 47  1  1  0  0  0
 39 45  1  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  1  0  0  0
 41 50  1  1  0  0  0
 41 48  1  0  0  0  0
 43 51  1  0  0  0  0
 43 52  1  0  0  0  0
 44 53  1  0  0  0  0
 44 54  1  0  0  0  0
 45 55  1  6  0  0  0
 47 56  1  0  0  0  0
 48 57  1  6  0  0  0
 49 58  1  0  0  0  0
 53 59  1  0  0  0  0
 54 60  1  0  0  0  0
 54 61  1  6  0  0  0
 62 58  1  1  0  0  0
 59 63  1  0  0  0  0
 59 64  1  1  0  0  0
 60 65  1  1  0  0  0
 60 63  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  1  0  0  0  0
 63 68  1  6  0  0  0
 64 69  1  0  0  0  0
 66 70  1  0  0  0  0
 67 71  1  0  0  0  0
 67 72  1  6  0  0  0
 70 73  1  0  0  0  0
 70 74  1  1  0  0  0
 71 75  1  1  0  0  0
 71 73  1  0  0  0  0
 73 76  1  6  0  0  0
 74 77  1  0  0  0  0
M  END
>  <Mol_ID> (1,457)
1975

>  <Formula> (1,457)
C54H92O23

>  <MolWeight> (1,457)
1109.29448

>  <Cat> (1,457)
S3924

>  <Name> (1,457)
Ginsenoside Rb1

>  <Synonyms> (1,457)
Gypenoside ¢ó

>  <Target> (1,457)
ATPase,IFN,IRAK,NF-¦ÊB,NOS,TLR,TNF-alpha

>  <Form> (1,457)
free base

>  <CAS> (1,457)
41753-43-9

>  <URL> (1,457)
http://selleckchem.com/products/ginsenoside-rb1.html

$$$$
4'-Demethylepipodophyllotoxin.cdx
csChFnd80/02212513432D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    7.6927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    8.3927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3356    5.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3356    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    9.0927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7917    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9 14  1  6  0  0  0
  7 15  1  6  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 26  2  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  2  1  0  0  0  0
 10 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,458)
1976

>  <Formula> (1,458)
C21H20O8

>  <MolWeight> (1,458)
400.3787

>  <Cat> (1,458)
S2254

>  <Name> (1,458)
4-Demethylepipodophyllotoxin(NSC-122819,VM-26)

>  <Synonyms> (1,458)
DMEP

>  <Target> (1,458)
Microtubule Associated

>  <Form> (1,458)
free base

>  <CAS> (1,458)
6559-91-7

>  <URL> (1,458)
http://selleckchem.com/products/4-Demethylepipodophyllotoxin.html

$$$$
S3868 Harmine.cdx
csChFnd80/02212513432D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.3186    2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    3.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    0.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    2.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,459)
1982

>  <Formula> (1,459)
C13H12N2O

>  <MolWeight> (1,459)
212.24718

>  <Cat> (1,459)
S3868

>  <Name> (1,459)
Harmine

>  <Synonyms> (1,459)
Telepathine

>  <Target> (1,459)
MAO,PPAR

>  <Form> (1,459)
free base

>  <CAS> (1,459)
442-51-3

>  <URL> (1,459)
http://selleckchem.com/products/harmine.html

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/02212513432D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6226    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    2.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    2.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,460)
1983

>  <Formula> (1,460)
C8H8O4

>  <MolWeight> (1,460)
168.14672

>  <Cat> (1,460)
S3869

>  <Name> (1,460)
Methyl protocatechuate

>  <Synonyms> (1,460)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester; Protocatechuic Acid Methyl Ester

>  <Target> (1,460)
Others

>  <Form> (1,460)
free base

>  <CAS> (1,460)
2150-43-8

>  <URL> (1,460)
http://selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3870 D-Pinitol.cdx
csChFnd80/02212513432D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4229    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390    2.8002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8514    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0019    4.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  7 12  1  6  0  0  0
  7 10  1  0  0  0  0
 10 13  1  1  0  0  0
M  END
>  <Mol_ID> (1,461)
1984

>  <Formula> (1,461)
C7H14O6

>  <MolWeight> (1,461)
194.18246

>  <Cat> (1,461)
S3870

>  <Name> (1,461)
D-Pinitol

>  <Synonyms> (1,461)
Methylinositol, Pinitol, 3-O-Methyl-D-chiro-inositol, D-(+)-Pinitol, Inzitol

>  <Target> (1,461)
Influenza Virus

>  <Form> (1,461)
free base

>  <CAS> (1,461)
10284-63-6

>  <URL> (1,461)
http://selleckchem.com/products/d-pinitol.html

$$$$
S3849 D-Galactose.cdx
csChFnd80/02212513432D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,462)
1985

>  <Formula> (1,462)
C6H12O6

>  <MolWeight> (1,462)
180.15588

>  <Cat> (1,462)
S3849

>  <Name> (1,462)
D-Galactose

>  <Synonyms> (1,462)
D-Galactopyranose, D-(+)-Galactose

>  <Target> (1,462)
Others

>  <Form> (1,462)
free base

>  <CAS> (1,462)
59-23-4

>  <URL> (1,462)
http://selleckchem.com/products/d-galactose.html

$$$$
S3850 Glucosamine sulfate.cdx
csChFnd80/02212513432D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.9139    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.1413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.1413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 11  1  6  0  0  0
  8 12  1  0  0  0  0
  8 13  1  6  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,463)
1986

>  <Formula> (1,463)
C6H15NO9S

>  <MolWeight> (1,463)
277.2496

>  <Cat> (1,463)
S3850

>  <Name> (1,463)
Glucosamine sulfate

>  <Synonyms> (1,463)
D-Glucosaminesulfate, D-Glucosamine sulphate

>  <Target> (1,463)
Others

>  <Form> (1,463)
sulfate

>  <CAS> (1,463)
29031-19-4

>  <URL> (1,463)
http://selleckchem.com/products/glucosamine-sulfate.html

$$$$
S3851 Camphor.cdx
csChFnd80/02212513432D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6529    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,464)
1987

>  <Formula> (1,464)
C10H16O

>  <MolWeight> (1,464)
152.23344

>  <Cat> (1,464)
S3851

>  <Name> (1,464)
Camphor

>  <Synonyms> (1,464)
2-Bornanone, Bornan-2-one, 2-Camphanone, Formosa

>  <Target> (1,464)
TRP Channel

>  <Form> (1,464)
free base

>  <CAS> (1,464)
76-22-2

>  <URL> (1,464)
http://selleckchem.com/products/camphor.html

$$$$
S3856 Allantoin.cdx
csChFnd80/02212513432D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6434    0.7015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9245    0.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573    1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    2.3948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    3.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2505    1.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,465)
1990

>  <Formula> (1,465)
C4H6N4O3

>  <MolWeight> (1,465)
158.11544

>  <Cat> (1,465)
S3856

>  <Name> (1,465)
Allantoin

>  <Synonyms> (1,465)
Glyoxyldiureide, 5-Ureidohydantoin

>  <Target> (1,465)
Others

>  <Form> (1,465)
free base

>  <CAS> (1,465)
97-59-6

>  <URL> (1,465)
http://selleckchem.com/products/allantoin.html

$$$$
S3857 4-Hydroxybenzyl alcohol.cdx
csChFnd80/02212513432D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2185    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    6.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,466)
1991

>  <Formula> (1,466)
C7H8O2

>  <MolWeight> (1,466)
124.13722

>  <Cat> (1,466)
S3857

>  <Name> (1,466)
4-Hydroxybenzyl alcohol

>  <Synonyms> (1,466)
P-Methylolphenol, 4-Methylolphenol

>  <Target> (1,466)
Apoptosis related

>  <Form> (1,466)
free base

>  <CAS> (1,466)
623-05-2

>  <URL> (1,466)
http://selleckchem.com/products/4-hydroxybenzyl-alcohol.html

$$$$
S3894 Cycloastragenol.cdx
csChFnd80/02212513432D

 38 43  0  0  0  0  0  0  0  0999 V2000
    1.2084    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    2.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4209    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6332    3.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4209    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    1.3995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0582    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    3.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8457    4.1995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2707    4.1995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2707    5.5995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0582    6.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6021    3.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4250    4.8995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6021    6.0320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2357    6.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8202    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    4.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2761    7.9910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5453    7.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4998    8.4238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8207    9.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4466    9.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8894    8.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0597    9.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7192    6.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2790    8.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    4.8995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9544    6.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120    8.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  1  0  0  0
  2 19  1  1  0  0  0
  7 20  1  6  0  0  0
 11 21  1  6  0  0  0
 16 22  1  1  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 10 25  1  1  0  0  0
  5 25  1  1  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 28 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
  4 35  1  6  0  0  0
  9 36  1  1  0  0  0
 17 37  1  6  0  0  0
 26 38  1  1  0  0  0
M  END
>  <Mol_ID> (1,467)
1994

>  <Formula> (1,467)
C30H50O5

>  <MolWeight> (1,467)
490.715

>  <Cat> (1,467)
S3894

>  <Name> (1,467)
Cycloastragenol

>  <Synonyms> (1,467)
CAG, TA-65, Cyclogalegigenin, Astramembrangenin

>  <Target> (1,467)
Telomerase

>  <Form> (1,467)
free base

>  <CAS> (1,467)
84605-18-5

>  <URL> (1,467)
http://selleckchem.com/products/cycloastragenol.html

$$$$
S3895 Sophoridine.cdx
csChFnd80/02212513432D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4421    2.1222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6631    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2211    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4421    0.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    4.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8842    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    4.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    7.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    7.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    3.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    5.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,468)
1995

>  <Formula> (1,468)
C15H24N2O

>  <MolWeight> (1,468)
248.36386

>  <Cat> (1,468)
S3895

>  <Name> (1,468)
Sophoridine

>  <Synonyms> (1,468)
5-Epidihydrosophocarpine, Dihydro-5-episophocarpine

>  <Target> (1,468)
Apoptosis related

>  <Form> (1,468)
free base

>  <CAS> (1,468)
6882-68-4

>  <URL> (1,468)
http://selleckchem.com/products/sophoridine.html

$$$$
S3896 DACH-BOC.cdx
csChFnd80/02212513432D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  3  2  1  6  0  0  0
  7  3  1  0  0  0  0
  9  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  8  1  1  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,469)
1996

>  <Formula> (1,469)
C11H22N2O2

>  <MolWeight> (1,469)
214.30458

>  <Cat> (1,469)
S3896

>  <Name> (1,469)
(1R,2R)-trans-N-Boc-1,2-cyclohexanediamine

>  <Synonyms> (1,469)
N/A

>  <Target> (1,469)
Others

>  <Form> (1,469)
free base

>  <CAS> (1,469)
146504-07-6

>  <URL> (1,469)
http://selleckchem.com/products/1r-2r-trans-n-boc-1-2-cyclohexanediamine.html

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/02212513432D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.3586    2.1648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9538    2.1536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1716    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222    3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5637    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1366    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3785    4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500    1.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    4.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5453    1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3645    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5817    5.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    0.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7570    2.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9744    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    2.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,470)
1997

>  <Formula> (1,470)
C21H24O6

>  <MolWeight> (1,470)
372.41166

>  <Cat> (1,470)
S3897

>  <Name> (1,470)
(-)-Arctigenin

>  <Synonyms> (1,470)
N/A

>  <Target> (1,470)
Influenza Virus

>  <Form> (1,470)
free base

>  <CAS> (1,470)
7770-78-7

>  <URL> (1,470)
http://selleckchem.com/products/neg-rotation-arctigenin.html

$$$$
S3898 Hydroxy Camptothecine.cdx
csChFnd80/02212513432D

 27 31  0  0  0  0  0  0  0  0999 V2000
    9.4336    2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2459    4.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378    1.7141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0787    3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    5.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6272    3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4145    1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854    1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1416    0.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4700    4.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868    5.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4702    6.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2092    2.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9847    0.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3226    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172    4.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4255    6.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    6.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    4.0681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    6.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    6.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    4.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,471)
1998

>  <Formula> (1,471)
C20H16N2O5

>  <MolWeight> (1,471)
364.35144

>  <Cat> (1,471)
S3898

>  <Name> (1,471)
Hydroxy Camptothecine

>  <Synonyms> (1,471)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (1,471)
Topoisomerase

>  <Form> (1,471)
free base

>  <CAS> (1,471)
64439-81-2

>  <URL> (1,471)
http://selleckchem.com/products/hydroxy-camptothecine.html

$$$$
S3899 Hederagenin.cdx
csChFnd80/02212513432D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2610    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2610    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.3763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765    3.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    7.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0731    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0731    2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    6.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    4.3763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8698    2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8762    5.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    2.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4272    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    5.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8453    4.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1771    6.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9889   10.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4031   10.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    2.2730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2239    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    2.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7277    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5004    5.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    3.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    1.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  1  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 36  1  6  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  1  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 23  1  0  0  0  0
 20 28  1  0  0  0  0
 20 37  1  6  0  0  0
 21 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  6  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,472)
1999

>  <Formula> (1,472)
C30H48O4

>  <MolWeight> (1,472)
472.69972

>  <Cat> (1,472)
S3899

>  <Name> (1,472)
Hederagenin

>  <Synonyms> (1,472)
Caulosapogenin, Hederagenol, Hederagenic acid, Astrantiagenin E

>  <Target> (1,472)
COX,NF-¦ÊB,NOS

>  <Form> (1,472)
free base

>  <CAS> (1,472)
465-99-6

>  <URL> (1,472)
http://selleckchem.com/products/hederagenin.html

$$$$
S3900 Betulonic acid.cdx
csChFnd80/02212513432D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2865    4.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0721    3.4288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    3.4288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7153    5.5362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5010    6.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2865    5.5541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8576    4.1254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    2.0180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4288    1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8045    7.6079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1261    5.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5010    3.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7153    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7689    6.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    6.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    5.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1796    7.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8936    8.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6976    7.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3401    9.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9834    4.5897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    4.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    4.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186    8.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    0.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    2.7502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    4.8397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865    6.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
 12  1  1  0  0  0  0
  1 27  1  6  0  0  0
  7  2  1  0  0  0  0
 13  2  1  0  0  0  0
  2 29  1  1  0  0  0
  3  7  1  0  0  0  0
 18  3  1  0  0  0  0
  3 30  1  1  0  0  0
  3  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 11  1  1  0  0  0
 15  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
 10  5  1  0  0  0  0
  5 36  1  6  0  0  0
 17  6  1  0  0  0  0
  6 37  1  1  0  0  0
  7 35  1  6  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9  8  1  0  0  0  0
  8 34  1  6  0  0  0
 16  9  1  0  0  0  0
 31  9  1  0  0  0  0
 32  9  1  0  0  0  0
 21 10  1  0  0  0  0
 10 22  1  6  0  0  0
 24 11  2  0  0  0  0
 28 11  1  0  0  0  0
 14 12  1  0  0  0  0
 20 13  1  0  0  0  0
 15 21  1  0  0  0  0
 25 16  2  0  0  0  0
 23 16  1  0  0  0  0
 19 17  1  0  0  0  0
 23 18  1  0  0  0  0
 26 22  2  0  0  0  0
 33 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,473)
2000

>  <Formula> (1,473)
C30H46O3

>  <MolWeight> (1,473)
454.68444

>  <Cat> (1,473)
S3900

>  <Name> (1,473)
Betulonic acid

>  <Synonyms> (1,473)
Liquidambaric acid

>  <Target> (1,473)
Others

>  <Form> (1,473)
free base

>  <CAS> (1,473)
4481-62-3

>  <URL> (1,473)
http://selleckchem.com/products/betulonic-acid.html

$$$$
S3902 Ursonic acid.cdx
csChFnd80/02212513432D

 36 40  0  0  0  0  0  0  0  0999 V2000
    7.3088    5.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    4.1066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0606    3.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5210    6.2233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    3.4192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7330    5.5359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8484    4.1248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    2.0081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4242    1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    6.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5652    4.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5210    7.6526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5210    3.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    5.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9452    6.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    3.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0225    3.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    8.3580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9452    7.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9583    4.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    4.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    4.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3269    8.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    9.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028    4.8303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 10  1  2  0  0  0  0
  3  2  1  0  0  0  0
 13  2  1  0  0  0  0
  2 26  1  6  0  0  0
 14  3  1  0  0  0  0
  3 28  1  1  0  0  0
  3  7  1  0  0  0  0
  6  4  1  0  0  0  0
 12  4  1  0  0  0  0
  4 34  1  1  0  0  0
  5  7  1  0  0  0  0
  8  5  1  0  0  0  0
 18  5  1  0  0  0  0
  5 29  1  1  0  0  0
  6 11  1  1  0  0  0
 16  6  1  0  0  0  0
 20  6  1  0  0  0  0
  7 15  1  0  0  0  0
  7 36  1  6  0  0  0
  9  8  1  0  0  0  0
  8 35  1  6  0  0  0
 19  8  1  0  0  0  0
 30  9  1  0  0  0  0
 31  9  1  0  0  0  0
 17  9  1  0  0  0  0
 15 10  1  0  0  0  0
 22 11  2  0  0  0  0
 27 11  1  0  0  0  0
 23 12  1  0  0  0  0
 12 32  1  1  0  0  0
 13 16  1  0  0  0  0
 19 14  1  0  0  0  0
 17 21  1  0  0  0  0
 25 17  2  0  0  0  0
 21 18  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 23 33  1  6  0  0  0
M  END
>  <Mol_ID> (1,474)
2001

>  <Formula> (1,474)
C30H46O3

>  <MolWeight> (1,474)
454.68444

>  <Cat> (1,474)
S3902

>  <Name> (1,474)
Ursonic acid

>  <Synonyms> (1,474)
Prunol, Malol, beta-Ursolic acid, NSC4060, CCRIS 7123, TOS-BB-0966, 3-beta-hydroxyurs-12-en-28-oic acid

>  <Target> (1,474)
Others

>  <Form> (1,474)
free base

>  <CAS> (1,474)
6246-46-4

>  <URL> (1,474)
http://selleckchem.com/products/ursonic-acid.html

$$$$
S3903 Lycorine.cdx
csChFnd80/02212513432D

 23 27  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 13 20  1  1  0  0  0
 16 21  1  1  0  0  0
 17 22  1  6  0  0  0
 12 23  1  6  0  0  0
M  END
>  <Mol_ID> (1,475)
2002

>  <Formula> (1,475)
C16H17NO4

>  <MolWeight> (1,475)
287.31048

>  <Cat> (1,475)
S3903

>  <Name> (1,475)
Lycorine

>  <Synonyms> (1,475)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (1,475)
AChR

>  <Form> (1,475)
free base

>  <CAS> (1,475)
476-28-8

>  <URL> (1,475)
http://selleckchem.com/products/lycorine.html

$$$$
S3904 Isoimperatorin.cdx
csChFnd80/02212513432D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.3211    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    4.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041    4.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    0.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6998    4.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8995    4.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2469    0.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1312    4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,476)
2003

>  <Formula> (1,476)
C16H14O4

>  <MolWeight> (1,476)
270.27996

>  <Cat> (1,476)
S3904

>  <Name> (1,476)
Isoimperatorin

>  <Synonyms> (1,476)
N/A

>  <Target> (1,476)
AChR

>  <Form> (1,476)
free base

>  <CAS> (1,476)
482-45-1

>  <URL> (1,476)
http://selleckchem.com/products/isoimperatorin.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/02212513432D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.3124    5.1121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5002    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1010    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3124    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    4.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    3.0031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8896    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    5.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    7.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    6.4922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3124    2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    2.3013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6782    4.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    7.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3500    7.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    1.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    3.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  1  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  1 25  1  1  0  0  0
M  END
>  <Mol_ID> (1,477)
2004

>  <Formula> (1,477)
C20H30O3

>  <MolWeight> (1,477)
318.4504

>  <Cat> (1,477)
S3905

>  <Name> (1,477)
Iso-Steviol

>  <Synonyms> (1,477)
N/A

>  <Target> (1,477)
Others

>  <Form> (1,477)
free base

>  <CAS> (1,477)
27975-19-5

>  <URL> (1,477)
http://selleckchem.com/products/iso-steviol.html

$$$$
S3876 Indigo.cdx
csChFnd80/02212513432D

 20 23  0  0  0  0  0  0  0  0999 V2000
    5.9793    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    3.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3695    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5585    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5585    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 12  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,478)
2005

>  <Formula> (1,478)
C16H10N2O2

>  <MolWeight> (1,478)
262.2628

>  <Cat> (1,478)
S3876

>  <Name> (1,478)
Indigo

>  <Synonyms> (1,478)
Indigotin

>  <Target> (1,478)
Dyes

>  <Form> (1,478)
free base

>  <CAS> (1,478)
482-89-3

>  <URL> (1,478)
http://selleckchem.com/products/indigo.html

$$$$
S4761 Thymoquinone.cdx
csChFnd80/02212513432D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,479)
2006

>  <Formula> (1,479)
C10H12O2

>  <MolWeight> (1,479)
164.20108

>  <Cat> (1,479)
S4761

>  <Name> (1,479)
Thymoquinone

>  <Synonyms> (1,479)
N/A

>  <Target> (1,479)
Immunology & Inflammation related

>  <Form> (1,479)
free base

>  <CAS> (1,479)
490-91-5

>  <URL> (1,479)
http://selleckchem.com/products/thymoquinone.html

$$$$
S3818 Tectoridin.cdx
csChFnd80/02212513432D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.4232    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4232    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    1.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    5.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    5.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    1.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0610    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    4.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873    2.0471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0610    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2715    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    3.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    1.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2715    6.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4947    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    4.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1853    2.0978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3261    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4947    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    3.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4338    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6928    6.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    4.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 16 13  1  1  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  6  0  0  0
 22 27  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  6  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,480)
2008

>  <Formula> (1,480)
C22H22O11

>  <MolWeight> (1,480)
462.40348

>  <Cat> (1,480)
S3818

>  <Name> (1,480)
Tectoridin

>  <Synonyms> (1,480)
Shekanin

>  <Target> (1,480)
Others

>  <Form> (1,480)
free base

>  <CAS> (1,480)
611-40-5

>  <URL> (1,480)
http://selleckchem.com/products/tectoridin.html

$$$$
S4779 Menadiol Diacetate.cdx
csChFnd80/02212513432D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4206    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    6.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049    6.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    5.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    7.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    4.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    2.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    8.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    7.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    9.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,481)
2013

>  <Formula> (1,481)
C15H14O4

>  <MolWeight> (1,481)
258.26926

>  <Cat> (1,481)
S4779

>  <Name> (1,481)
Menadiol Diacetate

>  <Synonyms> (1,481)
Vitamin K4, Acetomenaphthone, Kapilin

>  <Target> (1,481)
Vitamin

>  <Form> (1,481)
free base

>  <CAS> (1,481)
573-20-6

>  <URL> (1,481)
http://selleckchem.com/products/menadiol-diacetate.html

$$$$
S4781 Xanthoxyline.cdx
csChFnd80/02212513432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,482)
2015

>  <Formula> (1,482)
C10H12O4

>  <MolWeight> (1,482)
196.19988

>  <Cat> (1,482)
S4781

>  <Name> (1,482)
Xanthoxyline

>  <Synonyms> (1,482)
Brevifolin

>  <Target> (1,482)
Fungal

>  <Form> (1,482)
free base

>  <CAS> (1,482)
90-24-4

>  <URL> (1,482)
http://selleckchem.com/products/xanthoxyline.html

$$$$
S4783 Benzyl isothiocyanate.cdx
csChFnd80/02212513432D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4162    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    2.1266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    2.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    3.5278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,483)
2017

>  <Formula> (1,483)
C8H7NS

>  <MolWeight> (1,483)
149.21288

>  <Cat> (1,483)
S4783

>  <Name> (1,483)
Benzyl isothiocyanate

>  <Synonyms> (1,483)
Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (1,483)
Antibiotics

>  <Form> (1,483)
free base

>  <CAS> (1,483)
622-78-6

>  <URL> (1,483)
http://selleckchem.com/products/benzyl-isothiocyanate.html

$$$$
S4785 Nicotinamide N-oxide.cdx
csChFnd80/02212513432D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4179    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    3.4874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    5.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,484)
2019

>  <Formula> (1,484)
C6H6N2O2

>  <MolWeight> (1,484)
138.12404

>  <Cat> (1,484)
S4785

>  <Name> (1,484)
Nicotinamide N-oxide

>  <Synonyms> (1,484)
Nicotinamide 1-oxide, 1-oxynicotinamide, 1-Oxy-nicotinamide

>  <Target> (1,484)
CXCR

>  <Form> (1,484)
free base

>  <CAS> (1,484)
1986-81-8

>  <URL> (1,484)
http://selleckchem.com/products/nicotinamide-n-oxide.html

$$$$
S4787 Methyl syringate.cdx
csChFnd80/02212513432D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,485)
2020

>  <Formula> (1,485)
C10H12O5

>  <MolWeight> (1,485)
212.19928

>  <Cat> (1,485)
S4787

>  <Name> (1,485)
Methyl syringate

>  <Synonyms> (1,485)
Syringic Acid Methyl Ester

>  <Target> (1,485)
TRP Channel

>  <Form> (1,485)
free base

>  <CAS> (1,485)
884-35-5

>  <URL> (1,485)
http://selleckchem.com/products/methyl-syringate.html

$$$$
S4769 L-5-Hydroxytryptophan.cdx
csChFnd80/02212513432D

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.1392    5.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668    3.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7768    4.1398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4064    3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691    2.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9612    0.2585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492    6.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    5.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
  8 13  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,486)
2021

>  <Formula> (1,486)
C11H12N2O3

>  <MolWeight> (1,486)
220.22458

>  <Cat> (1,486)
S4769

>  <Name> (1,486)
L-5-Hydroxytryptophan

>  <Synonyms> (1,486)
L-oxitriptan

>  <Target> (1,486)
Others

>  <Form> (1,486)
free base

>  <CAS> (1,486)
4350-09-8

>  <URL> (1,486)
http://selleckchem.com/products/l-5-hydroxytryptophan.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/02212513432D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5490    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    4.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    5.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    6.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,487)
2022

>  <Formula> (1,487)
C10H12O2

>  <MolWeight> (1,487)
164.20108

>  <Cat> (1,487)
S4771

>  <Name> (1,487)
¦Â-thujaplicin

>  <Synonyms> (1,487)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (1,487)
DNA Methyltransferase

>  <Form> (1,487)
free base

>  <CAS> (1,487)
499-44-5

>  <URL> (1,487)
http://selleckchem.com/products/beta-thujaplicin.html

$$$$
S4772 alpha-Asarone.cdx
csChFnd80/02212513432D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,488)
2023

>  <Formula> (1,488)
C12H16O3

>  <MolWeight> (1,488)
208.25364

>  <Cat> (1,488)
S4772

>  <Name> (1,488)
alpha-Asarone

>  <Synonyms> (1,488)
trans-Asarone

>  <Target> (1,488)
GABA Receptor

>  <Form> (1,488)
free base

>  <CAS> (1,488)
2883-98-9

>  <URL> (1,488)
http://selleckchem.com/products/alpha-asarone.html

$$$$
S4777 Plumbagin.cdx
csChFnd80/02212513432D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,489)
2026

>  <Formula> (1,489)
C11H8O3

>  <MolWeight> (1,489)
188.17942

>  <Cat> (1,489)
S4777

>  <Name> (1,489)
Plumbagin

>  <Synonyms> (1,489)
Plumbagine, Plumbaein, Plumbagone

>  <Target> (1,489)
Apoptosis related

>  <Form> (1,489)
free base

>  <CAS> (1,489)
481-42-5

>  <URL> (1,489)
http://selleckchem.com/products/plumbagin.html

$$$$
S4799 Indole-3-acetic acid.cdx
csChFnd80/02212513432D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4447    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823    2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    0.2308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340    3.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831    3.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9892    5.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,490)
2028

>  <Formula> (1,490)
C10H9NO2

>  <MolWeight> (1,490)
175.18396

>  <Cat> (1,490)
S4799

>  <Name> (1,490)
Indole-3-acetic acid

>  <Synonyms> (1,490)
indolylacetic acid, 1H-Indole-3-acetic acid, indoleacetic acid, heteroauxin, IAA

>  <Target> (1,490)
Others

>  <Form> (1,490)
free base

>  <CAS> (1,490)
87-51-4

>  <URL> (1,490)
http://selleckchem.com/products/indole-3-acetic-acid.html

$$$$
S4807 Uracil 1-¦Â-D-arabinofuranoside.cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.9238    3.2923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9238    4.6893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    2.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530    2.4646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7132    5.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424    5.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.1374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6155    1.1328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3830    2.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    6.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034    4.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    6.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    7.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    8.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,491)
2039

>  <Formula> (1,491)
C9H12N2O6

>  <MolWeight> (1,491)
244.20138

>  <Cat> (1,491)
S4807

>  <Name> (1,491)
Uracil 1-¦Â-D-arabinofuranoside

>  <Synonyms> (1,491)
Spongouridine, Arauridine, 1-beta-D-Arabinofuranosyluracil, Ara-U

>  <Target> (1,491)
Others

>  <Form> (1,491)
free base

>  <CAS> (1,491)
3083-77-0

>  <URL> (1,491)
http://selleckchem.com/products/uracil-1-beta-d-arabinofuranoside.html

$$$$
S3951 Tannic acid.cdx
csChFnd80/02212513432D

122132  0  0  0  0  0  0  0  0999 V2000
   12.5946   10.9248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9904   10.9292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8929   12.1313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8984    9.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6846   12.1404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6942    9.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5871   13.3426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4929   12.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984    9.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9828   13.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0847   12.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0942    9.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8832   14.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7891   13.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8022    8.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946   10.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7808   13.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7980    8.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903   10.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5793   15.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3891   13.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4853   14.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972    8.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5076    7.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1809   13.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0770   14.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0993    7.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2028    8.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9792   15.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6887   14.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957   12.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6986    7.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8098    6.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8865   12.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8780   14.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8110    6.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9042    7.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6754   16.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6830   14.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966   14.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3026   12.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    6.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2974    7.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5137    4.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2890   12.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2811   14.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2315    6.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1223    4.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3199    7.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9728   18.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0729   16.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033   13.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7295    4.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7675   18.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2889   16.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936    8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3865   13.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3932   10.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0316    3.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0275    6.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9635   20.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1678   18.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7632   23.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845   21.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2095    6.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4573   24.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5485   25.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3634   23.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7536   25.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
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 89100  2  0  0  0  0
 90101  1  0  0  0  0
 91102  1  0  0  0  0
 91103  1  0  0  0  0
 92104  1  0  0  0  0
 92102  2  0  0  0  0
 93105  1  0  0  0  0
 93106  2  0  0  0  0
 95107  2  0  0  0  0
 95108  1  0  0  0  0
 96109  1  0  0  0  0
 96107  1  0  0  0  0
 97110  1  0  0  0  0
100111  1  0  0  0  0
100112  1  0  0  0  0
101113  1  0  0  0  0
101111  2  0  0  0  0
102114  1  0  0  0  0
105115  2  0  0  0  0
106116  1  0  0  0  0
107117  1  0  0  0  0
111118  1  0  0  0  0
115119  1  0  0  0  0
115120  1  0  0  0  0
116121  1  0  0  0  0
116119  2  0  0  0  0
119122  1  0  0  0  0
M  END
>  <Mol_ID> (1,492)
2042

>  <Formula> (1,492)
C76H52O46

>  <MolWeight> (1,492)
1701.19848

>  <Cat> (1,492)
S3951

>  <Name> (1,492)
Tannic acid

>  <Synonyms> (1,492)
Gallotannic acid

>  <Target> (1,492)
CXCR

>  <Form> (1,492)
free base

>  <CAS> (1,492)
1401-55-4

>  <URL> (1,492)
http://selleckchem.com/products/tannic-acid.html

$$$$
S3967 Flavone.cdx
csChFnd80/02212513432D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4322    4.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    4.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    2.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    6.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    4.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,493)
2043

>  <Formula> (1,493)
C15H10O2

>  <MolWeight> (1,493)
222.2387

>  <Cat> (1,493)
S3967

>  <Name> (1,493)
Flavone

>  <Synonyms> (1,493)
2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (1,493)
Apoptosis related

>  <Form> (1,493)
free base

>  <CAS> (1,493)
525-82-6

>  <URL> (1,493)
http://selleckchem.com/products/flavone.html

$$$$
S3975 Protocatechuic acid.cdx
csChFnd80/02212513432D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6385    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    3.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    5.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,494)
2044

>  <Formula> (1,494)
C7H6O4

>  <MolWeight> (1,494)
154.12014

>  <Cat> (1,494)
S3975

>  <Name> (1,494)
Protocatechuic acid

>  <Synonyms> (1,494)
3,4-Dihydroxybenzoic acid, Protocatechuate

>  <Target> (1,494)
Apoptosis related

>  <Form> (1,494)
free base

>  <CAS> (1,494)
99-50-3

>  <URL> (1,494)
http://selleckchem.com/products/protocatechuic-acid.html

$$$$
S3980 Pyridoxine.cdx
csChFnd80/02212513432D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6436    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0317    2.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    4.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,495)
2048

>  <Formula> (1,495)
C8H11NO3

>  <MolWeight> (1,495)
169.17784

>  <Cat> (1,495)
S3980

>  <Name> (1,495)
Pyridoxine

>  <Synonyms> (1,495)
Pyridoxol, Vitamin B6, Gravidox

>  <Target> (1,495)
Vitamin

>  <Form> (1,495)
free base

>  <CAS> (1,495)
65-23-6

>  <URL> (1,495)
http://selleckchem.com/products/pyridoxine.html

$$$$
S5009 Brivudine.cdx
csChFnd80/02212513432D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.9299    3.2877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9299    4.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    2.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166    5.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    5.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6067    1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7166    6.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    4.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    6.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    7.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3736    7.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    8.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    6.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8180    7.4726    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,496)
2053

>  <Formula> (1,496)
C11H13BrN2O5

>  <MolWeight> (1,496)
333.13532

>  <Cat> (1,496)
S5009

>  <Name> (1,496)
Brivudine

>  <Synonyms> (1,496)
BVDU

>  <Target> (1,496)
CMV

>  <Form> (1,496)
free base

>  <CAS> (1,496)
69304-47-8

>  <URL> (1,496)
http://selleckchem.com/products/brivudine.html

$$$$
S3987 L-Tryptophan.cdx
csChFnd80/02212513432D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.7841    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    3.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    1.8313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    0.4337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9607    1.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    3.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,497)
2056

>  <Formula> (1,497)
C11H12N2O2

>  <MolWeight> (1,497)
204.22518

>  <Cat> (1,497)
S3987

>  <Name> (1,497)
L-Tryptophan

>  <Synonyms> (1,497)
N/A

>  <Target> (1,497)
Others

>  <Form> (1,497)
free base

>  <CAS> (1,497)
73-22-3

>  <URL> (1,497)
http://selleckchem.com/products/l-tryptophan.html

$$$$
S3988 Theophylline-7-acetic acid.cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6380    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    3.9379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    1.6727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985    5.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672    5.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    1.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7062    4.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    6.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,498)
2057

>  <Formula> (1,498)
C9H10N4O4

>  <MolWeight> (1,498)
238.2001

>  <Cat> (1,498)
S3988

>  <Name> (1,498)
Theophylline-7-acetic acid

>  <Synonyms> (1,498)
Acefylline, acetyloxytheophylline, Carboxymethyltheophylline

>  <Target> (1,498)
Adenosine Receptor

>  <Form> (1,498)
free base

>  <CAS> (1,498)
652-37-9

>  <URL> (1,498)
http://selleckchem.com/products/theophylline-7-acetic.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/02212513432D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.2085    1.6794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9567    2.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    0.2839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374    1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0605    1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    2.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4839    1.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    3.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,499)
2064

>  <Formula> (1,499)
C8H14O2S2

>  <MolWeight> (1,499)
206.32556

>  <Cat> (1,499)
S3996

>  <Name> (1,499)
Thioctic acid

>  <Synonyms> (1,499)
DL-¦Á-Lipoic Acid

>  <Target> (1,499)
Others

>  <Form> (1,499)
free base

>  <CAS> (1,499)
1077-28-7

>  <URL> (1,499)
http://selleckchem.com/products/thioctic-acid.html

$$$$
S3998 Lipoic acid.cdx
csChFnd80/02212513432D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    1.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0694    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4902    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  3 10  1  1  0  0  0
M  END
>  <Mol_ID> (1,500)
2066

>  <Formula> (1,500)
C8H14O2S2

>  <MolWeight> (1,500)
206.32556

>  <Cat> (1,500)
S3998

>  <Name> (1,500)
(+)-¦Á-Lipoic acid

>  <Synonyms> (1,500)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (1,500)
LTR,NF-¦ÊB

>  <Form> (1,500)
free base

>  <CAS> (1,500)
1200-22-2

>  <URL> (1,500)
http://selleckchem.com/products/alpha-lipoic-acid.html

$$$$
S4817 Atenolol.cdx
csChFnd80/02212513432D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,501)
2069

>  <Formula> (1,501)
C14H22N2O3

>  <MolWeight> (1,501)
266.33608

>  <Cat> (1,501)
S4817

>  <Name> (1,501)
Atenolol

>  <Synonyms> (1,501)
Tenormin, Normiten, Blokium

>  <Target> (1,501)
Adrenergic Receptor

>  <Form> (1,501)
free base

>  <CAS> (1,501)
29122-68-7

>  <URL> (1,501)
http://selleckchem.com/products/atenolol.html

$$$$
S4838 Acotiamide hydrochloride.cdx
csChFnd80/02212513432D

 35 32  0  0  0  0  0  0  0  0999 V2000
   18.5444    4.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7568    5.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5444    3.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9760    4.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1901    5.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1901    6.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9822    7.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7720    6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9760    3.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9822    8.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1946    9.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4025    7.4778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4025    8.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1182    4.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8379    5.2560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8837    4.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5870    3.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9531    3.2610    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3294    5.3943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    2.4110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4484    2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2307    1.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4902    3.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388    1.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982    3.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3159    4.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2741    3.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6661    3.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4918    4.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9255    5.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7225    1.0235    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   18.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   18.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780    8.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  2  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 14 19  1  0  0  0  0
 16 30  1  0  0  0  0
 19  1  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,502)
2070

>  <Formula> (1,502)
C21H37ClN4O8S

>  <MolWeight> (1,502)
541.05848

>  <Cat> (1,502)
S4838

>  <Name> (1,502)
Acotiamide hydrochloride

>  <Synonyms> (1,502)
YM-443 HCl, Z-338 HCl

>  <Target> (1,502)
AChR

>  <Form> (1,502)
hydrochloride trihydrate

>  <CAS> (1,502)
773092-05-0

>  <URL> (1,502)
http://selleckchem.com/products/acotiamide-hydrochloride.html

$$$$
S5007 Delamanid.cdx
csChFnd80/02212513432D

 38 42  0  0  0  0  0  0  0  0999 V2000
    3.6373    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.6391    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9180    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7717    3.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1305    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   23.1305    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3429    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 28 24  1  0  0  0  0
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 30 35  1  0  0  0  0
 24 38  1  1  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,503)
2074

>  <Formula> (1,503)
C25H25F3N4O6

>  <MolWeight> (1,503)
534.4844096

>  <Cat> (1,503)
S5007

>  <Name> (1,503)
Delamanid

>  <Synonyms> (1,503)
OPC-67683

>  <Target> (1,503)
Bacterial

>  <Form> (1,503)
free base

>  <CAS> (1,503)
681492-22-8

>  <URL> (1,503)
http://selleckchem.com/products/delamanid.html

$$$$
S3879 kaempferide.cdx
csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  7  9  2  0  0  0  0
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  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  2  0  0  0  0
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 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,504)
2076

>  <Formula> (1,504)
C16H12O6

>  <MolWeight> (1,504)
300.26288

>  <Cat> (1,504)
S3879

>  <Name> (1,504)
Kaempferide

>  <Synonyms> (1,504)
4'-Methylkaempferol, 4'-O-Methylkaempferol, Kaempferol 4'-methyl ether

>  <Target> (1,504)
EGFR

>  <Form> (1,504)
free base

>  <CAS> (1,504)
491-54-3

>  <URL> (1,504)
http://selleckchem.com/products/kaempferide.html

$$$$
S4980 Anamorelin.cdx
csChFnd80/02212513432D

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   10.4026    3.7122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1617    2.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9902    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1002    4.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7198    3.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8020    8.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0451    7.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    8.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020    9.7816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864    8.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    5.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114    3.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1757    4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  1  0  0  0
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 22  8  1  0  0  0  0
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 15 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,505)
2078

>  <Formula> (1,505)
C31H42N6O3

>  <MolWeight> (1,505)
546.70358

>  <Cat> (1,505)
S4980

>  <Name> (1,505)
Anamorelin

>  <Synonyms> (1,505)
ONO-7643, RC-1291, ST-1291

>  <Target> (1,505)
GHSR

>  <Form> (1,505)
free base

>  <CAS> (1,505)
249921-19-5

>  <URL> (1,505)
http://selleckchem.com/products/anamorelin.html

$$$$
S4867 Propacetamol hydrochloride.cdx
csChFnd80/02212513432D

 20 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    1.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 19  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,506)
2082

>  <Formula> (1,506)
C14H21ClN2O3

>  <MolWeight> (1,506)
300.78114

>  <Cat> (1,506)
S4867

>  <Name> (1,506)
Propacetamol hydrochloride

>  <Synonyms> (1,506)
N/A

>  <Target> (1,506)
Others

>  <Form> (1,506)
hydrochloride

>  <CAS> (1,506)
66532-86-3

>  <URL> (1,506)
http://selleckchem.com/products/propacetamol-hydrochloride.html

$$$$
S4896 Elagolix Sodium.cdx
csChFnd80/02212513432D

 46 48  0  0  0  0  0  0  0  0999 V2000
    8.3932    6.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8477    0.1635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4525    1.5587    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.1361    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  3 10  2  0  0  0  0
  2 11  1  0  0  0  0
 12 11  1  1  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  8 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  8  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 28 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 28  1  0  0  0  0
 15 41  1  0  0  0  0
 19 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,507)
2083

>  <Formula> (1,507)
C32H29F5N3NaO5

>  <MolWeight> (1,507)
653.571546

>  <Cat> (1,507)
S4896

>  <Name> (1,507)
Elagolix Sodium

>  <Synonyms> (1,507)
NBI-56418, ABT-620

>  <Target> (1,507)
GNRH Receptor

>  <Form> (1,507)
sodium

>  <CAS> (1,507)
832720-36-2

>  <URL> (1,507)
http://selleckchem.com/products/elagolix-sodium.html

$$$$
S4988 Tiamulin fumarate.cdx
csChFnd80/02212513432D

 42 43  0  0  0  0  0  0  0  0999 V2000
    6.2541    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4666    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    7.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    7.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771    5.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483    7.1656    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    7.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    7.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    7.8428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941    7.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    9.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    9.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2602    6.7784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3989    7.8823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0095    8.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8959    7.1749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7343    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5956    4.6990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9852    4.5277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0919    5.3943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1823    9.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5524    8.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5517    7.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4837    5.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3313    5.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6735    6.9488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7043   10.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6360    9.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7897    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3039    4.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3585    3.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3066    4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0627    2.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0258    7.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 16 19  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
 10 13  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 31  1  0  0  0  0
 22 29  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 21 32  1  6  0  0  0
 23 34  1  6  0  0  0
 29 35  2  0  0  0  0
 23 36  1  0  0  0  0
 26 37  1  1  0  0  0
 28 38  1  1  0  0  0
 27 39  1  6  0  0  0
 40 41  2  0  0  0  0
 26 40  1  0  0  0  0
 24 12  1  1  0  0  0
 34 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,508)
2085

>  <Formula> (1,508)
C32H51NO8S

>  <MolWeight> (1,508)
609.81424

>  <Cat> (1,508)
S4988

>  <Name> (1,508)
Tiamulin fumarate

>  <Synonyms> (1,508)
N/A

>  <Target> (1,508)
Ribosomal Peptidyl Transferase

>  <Form> (1,508)
fumarate

>  <CAS> (1,508)
55297-96-6

>  <URL> (1,508)
http://selleckchem.com/products/tiamulin-fumarate.html

$$$$
S4989 Aminooxyacetic acid hemihydrochloride.cdx
csChFnd80/02212513432D

  7  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
A    7
?0.5HCl?
M  END
>  <Mol_ID> (1,509)
2086

>  <Formula> (1,509)
C2H5NO3R

>  <MolWeight> (1,509)
91.066

>  <Cat> (1,509)
S4989

>  <Name> (1,509)
AOA hemihydrochloride

>  <Synonyms> (1,509)
Aminooxyacetic acid hemihydrochloride, Carboxymethoxylamine hemihydrochloride, AOAA hemihydrochloride, Aminooxyacetate hemihydrochloride

>  <Target> (1,509)
Transferase

>  <Form> (1,509)
hemihydrochloride

>  <CAS> (1,509)
2921-14-4

>  <URL> (1,509)
http://selleckchem.com/products/aminooxyacetic-acid-hemihydrochloride.html

$$$$
S4990 TBHQ.cdx
csChFnd80/02212513432D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8386    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    3.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    3.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    3.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,510)
2087

>  <Formula> (1,510)
C10H14O2

>  <MolWeight> (1,510)
166.21696

>  <Cat> (1,510)
S4990

>  <Name> (1,510)
TBHQ

>  <Synonyms> (1,510)
Tert-butylhydroquinone

>  <Target> (1,510)
Nrf2

>  <Form> (1,510)
free base

>  <CAS> (1,510)
1948-33-0

>  <URL> (1,510)
http://selleckchem.com/products/tbhq.html

$$$$
S5023 Nadolol.cdx
csChFnd80/02212513432D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4557    5.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    7.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    5.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    5.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    8.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    8.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    3.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037    5.9835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9037    7.3835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    7.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    3.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337    5.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337    8.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    1.8153    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6145    1.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    1.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011    1.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9835    1.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500    0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6833    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  1  0  0  0
  9 10  1  0  0  0  0
 10 14  1  1  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,511)
2088

>  <Formula> (1,511)
C17H27NO4

>  <MolWeight> (1,511)
309.40058

>  <Cat> (1,511)
S5023

>  <Name> (1,511)
Nadolol

>  <Synonyms> (1,511)
Corgard, Solgol, Anabet, SQ11725

>  <Target> (1,511)
Adrenergic Receptor

>  <Form> (1,511)
free base

>  <CAS> (1,511)
42200-33-9

>  <URL> (1,511)
http://selleckchem.com/products/nadolol.html

$$$$
S3776 Sophoricoside.cdx
csChFnd80/02212513432D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6274    2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    4.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2487    2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543    2.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510    0.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6657    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    0.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    0.7203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3279    0.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0972    2.1350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5054    0.7321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3496    2.8089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8848    2.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5170    2.1165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7177    0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3496    4.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7294    2.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9350    0.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
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 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  1  0  0  0
 24 27  1  0  0  0  0
 24 28  1  6  0  0  0
 25 29  1  6  0  0  0
 25 27  1  0  0  0  0
 27 30  1  1  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,512)
2089

>  <Formula> (1,512)
C21H20O10

>  <MolWeight> (1,512)
432.3775

>  <Cat> (1,512)
S3776

>  <Name> (1,512)
Sophoricoside

>  <Synonyms> (1,512)
N/A

>  <Target> (1,512)
Immunology & Inflammation related

>  <Form> (1,512)
Isoflavone glycoside

>  <CAS> (1,512)
152-95-4

>  <URL> (1,512)
http://selleckchem.com/products/sophoricoside.html

$$$$
S4834 Propantheline bromide.cdx
csChFnd80/02212513432D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.6285    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    4.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    6.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    7.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6515    8.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0516    9.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9515    9.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515    9.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515    7.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8603    7.0402    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,513)
2090

>  <Formula> (1,513)
C23H30BrNO3

>  <MolWeight> (1,513)
448.3932

>  <Cat> (1,513)
S4834

>  <Name> (1,513)
Propantheline bromide

>  <Synonyms> (1,513)
Pro-Banthine, Neometantyl, Neopepulsan

>  <Target> (1,513)
AChR

>  <Form> (1,513)
bromide

>  <CAS> (1,513)
50-34-0

>  <URL> (1,513)
http://selleckchem.com/products/propantheline-bromide.html

$$$$
S4878 Neticonazole Hydrochloride.cdx
csChFnd80/02212513432D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.0922    6.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    6.6168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098    4.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    4.9465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    4.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607    4.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731    4.2465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8731    2.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0855    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2980    2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5104    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7228    2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9353    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0855    4.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8843    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5  6  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,514)
2092

>  <Formula> (1,514)
C17H23ClN2OS

>  <MolWeight> (1,514)
338.89532

>  <Cat> (1,514)
S4878

>  <Name> (1,514)
Neticonazole Hydrochloride

>  <Synonyms> (1,514)
N/A

>  <Target> (1,514)
Fungal

>  <Form> (1,514)
hydrochloride

>  <CAS> (1,514)
130773-02-3

>  <URL> (1,514)
http://selleckchem.com/products/neticonazole-hydrochloride.html

$$$$
S4836 Nilutamide.cdx
csChFnd80/02212513432D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6535    2.5478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0535    2.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    3.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7558    3.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916    1.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    3.2333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    5.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760    3.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1565    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592    0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8502    2.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8760    4.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2502    2.5044    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7  9  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,515)
2095

>  <Formula> (1,515)
C12H10F3N3O4

>  <MolWeight> (1,515)
317.2207096

>  <Cat> (1,515)
S4836

>  <Name> (1,515)
Nilutamide

>  <Synonyms> (1,515)
RU23908

>  <Target> (1,515)
Androgen Receptor

>  <Form> (1,515)
Nonsteroidal antiandrogens

>  <CAS> (1,515)
63612-50-0

>  <URL> (1,515)
http://selleckchem.com/products/nilutamide.html

$$$$
S4837 Ibudilast.cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7716    2.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928    3.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784    0.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0027    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570    5.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6904    2.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7072    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9388    5.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634    3.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2  5  1  0  0  0  0
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  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
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  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,516)
2096

>  <Formula> (1,516)
C14H18N2O

>  <MolWeight> (1,516)
230.30552

>  <Cat> (1,516)
S4837

>  <Name> (1,516)
Ibudilast

>  <Synonyms> (1,516)
KC-404, AV411, MN166

>  <Target> (1,516)
PDE

>  <Form> (1,516)
free base

>  <CAS> (1,516)
50847-11-5

>  <URL> (1,516)
http://selleckchem.com/products/Ibudilast.html

$$$$
S4852 Gadopentetate Dimeglumine.cdx
csChFnd80/02212513432D

 54 53  0  0  0  0  0  0  0  0999 V2000
   16.1687    6.3350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3812    7.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9563    7.0350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1687    4.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5936    6.3350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3812    8.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7439    6.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9563    8.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8060    7.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5936    4.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5314    7.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0185    6.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3190    6.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6082    2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607    7.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1717    1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    7.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2398    1.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082    0.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219    7.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902    8.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3087    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5212    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0963    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3087    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7336    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5212    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8839    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0963    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9460    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7336    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6714    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1585    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 37 40  1  0  0  0  0
 37 41  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  6  0  0  0
 43 46  1  0  0  0  0
 43 47  1  6  0  0  0
 44 48  1  0  0  0  0
 44 49  1  6  0  0  0
 46 50  1  0  0  0  0
 46 51  1  1  0  0  0
 48 52  1  0  0  0  0
 50 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END
>  <Mol_ID> (1,517)
2098

>  <Formula> (1,517)
C28H54GdN5O20

>  <MolWeight> (1,517)
937.99986

>  <Cat> (1,517)
S4852

>  <Name> (1,517)
Gadopentetate Dimeglumine

>  <Synonyms> (1,517)
Gadopentetic acid dimeglumine, Gd-DTPA, Meglumine gadopentetate

>  <Target> (1,517)
Others

>  <Form> (1,517)
dimeglumine salt

>  <CAS> (1,517)
86050-77-3

>  <URL> (1,517)
http://selleckchem.com/products/gadopentetate-dimeglumine.html

$$$$
S4856 Iproniazid.cdx
csChFnd80/02212513432D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2155    2.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    4.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    4.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    4.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    4.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    4.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    6.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,518)
2099

>  <Formula> (1,518)
C9H13N3O

>  <MolWeight> (1,518)
179.21902

>  <Cat> (1,518)
S4856

>  <Name> (1,518)
Iproniazid

>  <Synonyms> (1,518)
Marsilid, Iprazid

>  <Target> (1,518)
MAO

>  <Form> (1,518)
free base

>  <CAS> (1,518)
54-92-2

>  <URL> (1,518)
http://selleckchem.com/products/Iproniazid.html

$$$$
S4932 Proxyphylline.cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6401    3.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    3.9565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    1.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9910    1.6915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7905    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608    5.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    5.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7265    5.6013    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7164    4.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    6.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,519)
2101

>  <Formula> (1,519)
C10H14N4O3

>  <MolWeight> (1,519)
238.24316

>  <Cat> (1,519)
S4932

>  <Name> (1,519)
Proxyphylline

>  <Synonyms> (1,519)
Monophylline, Spasmolysin

>  <Target> (1,519)
Adenosine Receptor

>  <Form> (1,519)
free base

>  <CAS> (1,519)
603-00-9

>  <URL> (1,519)
http://selleckchem.com/products/proxyphylline.html

$$$$
S5006 Teprenone.cdx
csChFnd80/02212513432D

 24 23  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,520)
2102

>  <Formula> (1,520)
C23H38O

>  <MolWeight> (1,520)
330.54722

>  <Cat> (1,520)
S5006

>  <Name> (1,520)
Teprenone

>  <Synonyms> (1,520)
Geranylgeranylacetone, Tetraprenylacetone

>  <Target> (1,520)
HSP (HSP90)

>  <Form> (1,520)
Isoprenoids

>  <CAS> (1,520)
6809-52-5

>  <URL> (1,520)
http://selleckchem.com/products/teprenone.html

$$$$
S5012 Octenidine Dihydrochloride.cdx
csChFnd80/02212513432D

 42 41  0  0  0  0  0  0  0  0999 V2000
   12.6204    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6204    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4079    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8328    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4079    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0452    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2577    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9830    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4701    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6825    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8950    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1074    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3198    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5323    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7447    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9571    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1696    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9571    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3820    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1696    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3820    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5945    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8069    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8069    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0193    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0193    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2318    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2318    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4442    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4442    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   25.4342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.4342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,521)
2103

>  <Formula> (1,521)
C36H64Cl2N4

>  <MolWeight> (1,521)
623.82616

>  <Cat> (1,521)
S5012

>  <Name> (1,521)
Octenidine Dihydrochloride

>  <Synonyms> (1,521)
N/A

>  <Target> (1,521)
Bacterial

>  <Form> (1,521)
Dihydrochloride

>  <CAS> (1,521)
70775-75-6

>  <URL> (1,521)
http://selleckchem.com/products/octenidine-ihydrochloride.html

$$$$
S4849 Levocetirizine Dihydrochloride.cdx
csChFnd80/02212513432D

 29 29  0  0  0  0  0  0  0  0999 V2000
   22.1836    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9712    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1836    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3960    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7587    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5463    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3339    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4841    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6344    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.1035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.1035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
 14 21  1  0  0  0  0
 14 11  1  0  0  0  0
  7  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,522)
2106

>  <Formula> (1,522)
C21H27Cl3N2O3

>  <MolWeight> (1,522)
461.80968

>  <Cat> (1,522)
S4849

>  <Name> (1,522)
Levocetirizine Dihydrochloride

>  <Synonyms> (1,522)
Xyzal Dihydrochloride, (-)-Cetirizine Dihydrochloride

>  <Target> (1,522)
Histamine Receptor

>  <Form> (1,522)
dihydrochloride

>  <CAS> (1,522)
130018-87-0

>  <URL> (1,522)
http://selleckchem.com/products/levocetirizine-dihydrochloride.html

$$$$
S4892 Phenibut.cdx
csChFnd80/02212513432D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    4.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    4.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    4.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,523)
2114

>  <Formula> (1,523)
C10H13NO2

>  <MolWeight> (1,523)
179.21572

>  <Cat> (1,523)
S4892

>  <Name> (1,523)
Phenibut

>  <Synonyms> (1,523)
Aminophenylbutyric acid, Fenibut, Fenigam, Phenigam, Phenybut, PhGABA, ¦Â-Phenyl-¦Ã-aminobutyric acid, ¦Â-Phenyl-GABA

>  <Target> (1,523)
GABA Receptor

>  <Form> (1,523)
free base

>  <CAS> (1,523)
1078-21-3

>  <URL> (1,523)
http://selleckchem.com/products/phenibut.html

$$$$
S4940 Maltol.cdx
csChFnd80/02212513432D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4239    2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,524)
2115

>  <Formula> (1,524)
C6H6O3

>  <MolWeight> (1,524)
126.11004

>  <Cat> (1,524)
S4940

>  <Name> (1,524)
Maltol

>  <Synonyms> (1,524)
Larixinic acid, Palatone, Veltol

>  <Target> (1,524)
Antioxidant

>  <Form> (1,524)
Pyrone 

>  <CAS> (1,524)
118-71-8

>  <URL> (1,524)
http://selleckchem.com/products/maltol.html

$$$$
S4952 Fumaric acid.cdx
csChFnd80/02212513432D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,525)
2117

>  <Formula> (1,525)
C4H4O4

>  <MolWeight> (1,525)
116.07216

>  <Cat> (1,525)
S4952

>  <Name> (1,525)
Fumaric acid

>  <Synonyms> (1,525)
2-Butenedioic acid, Trans-Butenedioic acid, Allomaleic acid, Boletic acid, Donitic acid, Lichenic acid, Fumarate

>  <Target> (1,525)
Others

>  <Form> (1,525)
free base

>  <CAS> (1,525)
110-17-8

>  <URL> (1,525)
http://selleckchem.com/products/fumaric-acid.html

$$$$
S4953 Usnic acid.cdx
csChFnd80/02212513432D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0222    2.1098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6216    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    2.1163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2721    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6402    6.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,526)
2118

>  <Formula> (1,526)
C18H16O7

>  <MolWeight> (1,526)
344.31544

>  <Cat> (1,526)
S4953

>  <Name> (1,526)
Usnic acid

>  <Synonyms> (1,526)
Usniacin

>  <Target> (1,526)
Akt,ERK

>  <Form> (1,526)
free base

>  <CAS> (1,526)
125-46-2

>  <URL> (1,526)
http://selleckchem.com/products/usnic-acid.html

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/02212513432D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.8389    5.3842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1564    4.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1771    3.9947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3358    3.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0022    2.4833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2089    1.7079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3626    2.7803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9317    4.1661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5939    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0264    6.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310    1.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1767    5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1933    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6965    3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8857    3.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29  4  1  0  0  0  0
 30  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5 41  1  6  0  0  0
 20  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  6  0  0  0
 14  6  1  0  0  0  0
 21  6  1  0  0  0  0
  7 18  1  1  0  0  0
  8 17  1  1  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
 12 10  1  0  0  0  0
 24 10  2  0  0  0  0
 11 14  1  0  0  0  0
 31 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 33  1  1  0  0  0
 22 16  1  0  0  0  0
 19 17  1  0  0  0  0
 23 18  1  0  0  0  0
 25 19  2  0  0  0  0
 28 19  1  0  0  0  0
 20 21  1  0  0  0  0
 26 22  2  0  0  0  0
 35 22  1  0  0  0  0
 27 23  2  0  0  0  0
 34 23  1  0  0  0  0
 32 28  1  0  0  0  0
 36 32  2  0  0  0  0
 37 32  1  0  0  0  0
 39 36  1  0  0  0  0
 38 37  2  0  0  0  0
 40 38  1  0  0  0  0
 40 39  2  0  0  0  0
M  END
>  <Mol_ID> (1,527)
2121

>  <Formula> (1,527)
C32H40O8

>  <MolWeight> (1,527)
552.6552

>  <Cat> (1,527)
S3832

>  <Name> (1,527)
Euphorbiasteroid

>  <Synonyms> (1,527)
Euphorbia factor L1

>  <Target> (1,527)
AMPK

>  <Form> (1,527)
free base

>  <CAS> (1,527)
28649-59-4

>  <URL> (1,527)
http://selleckchem.com/products/euphorbiasteroid.html

$$$$
S4832 Tolmetin.cdx
csChFnd80/02212513432D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.2409    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943    3.5143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264    3.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281    2.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8976    1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    3.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505    5.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8933    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    5.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969    3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048    6.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3185    4.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,528)
2127

>  <Formula> (1,528)
C15H15NO3

>  <MolWeight> (1,528)
257.2845

>  <Cat> (1,528)
S4832

>  <Name> (1,528)
Tolmetin

>  <Synonyms> (1,528)
Tolectin

>  <Target> (1,528)
Immunology & Inflammation related

>  <Form> (1,528)
free base

>  <CAS> (1,528)
26171-23-3

>  <URL> (1,528)
http://selleckchem.com/products/tolmetin.html

$$$$
S4835 Aceclofenac.cdx
csChFnd80/02212513432D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
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  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,529)
2128

>  <Formula> (1,529)
C16H13Cl2NO4

>  <MolWeight> (1,529)
354.18472

>  <Cat> (1,529)
S4835

>  <Name> (1,529)
Aceclofenac

>  <Synonyms> (1,529)
Preservex, Airtal

>  <Target> (1,529)
Immunology & Inflammation related

>  <Form> (1,529)
free base

>  <CAS> (1,529)
89796-99-6

>  <URL> (1,529)
http://selleckchem.com/products/aceclofenac.html

$$$$
S4861 Oxindole.cdx
csChFnd80/02212513432D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4520    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    2.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    0.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    1.3910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,530)
2131

>  <Formula> (1,530)
C8H7NO

>  <MolWeight> (1,530)
133.14728

>  <Cat> (1,530)
S4861

>  <Name> (1,530)
Oxindole

>  <Synonyms> (1,530)
2-indolone, 2-Oxindole, Indolin-2-one

>  <Target> (1,530)
Bacterial,HIV

>  <Form> (1,530)
free base

>  <CAS> (1,530)
59-48-3

>  <URL> (1,530)
http://selleckchem.com/products/oxindole.html

$$$$
S4885 Taurolidine.cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.6240    2.1531    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240    0.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9751    1.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9861    3.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065    2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902    0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    2.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    0.6961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    3.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,531)
2137

>  <Formula> (1,531)
C7H16N4O4S2

>  <MolWeight> (1,531)
284.35634

>  <Cat> (1,531)
S4885

>  <Name> (1,531)
Taurolidine

>  <Synonyms> (1,531)
Taurolin, Tauroline, Tauroflex

>  <Target> (1,531)
Antibiotics,Bacterial

>  <Form> (1,531)
free base

>  <CAS> (1,531)
19388-87-5

>  <URL> (1,531)
http://selleckchem.com/products/taurolidine.html

$$$$
S4938 Cedrol.cdx
csChFnd80/02212513432D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4888    2.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3996    1.4737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4888    4.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230    1.1264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7234    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880    3.5546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7045    2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    4.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    2.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    3.1735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4618    4.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    3.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    4.7654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  6  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
M  END
>  <Mol_ID> (1,532)
2145

>  <Formula> (1,532)
C15H26O

>  <MolWeight> (1,532)
222.36634

>  <Cat> (1,532)
S4938

>  <Name> (1,532)
Cedrol

>  <Synonyms> (1,532)
N/A

>  <Target> (1,532)
P450 (e.g. CYP17)

>  <Form> (1,532)
free base

>  <CAS> (1,532)
77-53-2

>  <URL> (1,532)
http://selleckchem.com/products/cedrol.html

$$$$
S4958 Glycocholic acid.cdx
csChFnd80/02212513432D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0811    2.8345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3052    3.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8765    3.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0811    1.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3052    4.9474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6258    3.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    2.8345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8765    4.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3372    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6258    5.3789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0811    5.6496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3052    6.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4181    4.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    1.4172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4543    3.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    4.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960    6.7123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0811    7.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    2.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4616    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682    7.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    1.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9062    8.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6503   12.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0811    4.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8765    2.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,533)
2149

>  <Formula> (1,533)
C26H43NO6

>  <MolWeight> (1,533)
465.62272

>  <Cat> (1,533)
S4958

>  <Name> (1,533)
Glycocholic acid

>  <Synonyms> (1,533)
Cholylglycine, Glycocholate

>  <Target> (1,533)
Others

>  <Form> (1,533)
free base

>  <CAS> (1,533)
475-31-0

>  <URL> (1,533)
http://selleckchem.com/products/glycocholic-acid.html

$$$$
S4966 4-Methylesculetin.cdx
csChFnd80/02212513432D

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    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,534)
2155

>  <Formula> (1,534)
C10H8O4

>  <MolWeight> (1,534)
192.16812

>  <Cat> (1,534)
S4966

>  <Name> (1,534)
4-Methylesculetin

>  <Synonyms> (1,534)
N/A

>  <Target> (1,534)
Immunology & Inflammation related,Interleukins,Peroxidases

>  <Form> (1,534)
free base

>  <CAS> (1,534)
529-84-0

>  <URL> (1,534)
http://selleckchem.com/products/methylesculetin.html

$$$$
S4975 Fimasartan.cdx
csChFnd80/02212513432D

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 11 14  1  0  0  0  0
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 14 15  2  0  0  0  0
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 18 19  2  0  0  0  0
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 24 20  2  0  0  0  0
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M  END
>  <Mol_ID> (1,535)
2157

>  <Formula> (1,535)
C27H31N7OS

>  <MolWeight> (1,535)
501.64634

>  <Cat> (1,535)
S4975

>  <Name> (1,535)
Fimasartan

>  <Synonyms> (1,535)
Kanarb

>  <Target> (1,535)
Angiotensin Receptor

>  <Form> (1,535)
free base

>  <CAS> (1,535)
247257-48-3

>  <URL> (1,535)
http://selleckchem.com/products/fimasartan.html

$$$$
S4977 Efonidipine.cdx
csChFnd80/02212513432D

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   12.3119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,536)
2158

>  <Formula> (1,536)
C34H38N3O7P

>  <MolWeight> (1,536)
631.655181

>  <Cat> (1,536)
S4977

>  <Name> (1,536)
Efonidipine

>  <Synonyms> (1,536)
NZ-105

>  <Target> (1,536)
Calcium Channel

>  <Form> (1,536)
free base

>  <CAS> (1,536)
111011-63-3

>  <URL> (1,536)
http://selleckchem.com/products/efonidipine.html

$$$$
S5020 Tilorone dihydrochloride.cdx
csChFnd80/02212513432D

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    4.6308    3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5048    3.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    3.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4302    4.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.3612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8027    4.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9831    5.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    5.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7281    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9085    6.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    6.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3465   11.0407    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9465   11.0407    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,537)
2164

>  <Formula> (1,537)
C25H36Cl2N2O3

>  <MolWeight> (1,537)
483.47094

>  <Cat> (1,537)
S5020

>  <Name> (1,537)
Tilorone dihydrochloride

>  <Synonyms> (1,537)
N/A

>  <Target> (1,537)
Antiviral,IFN

>  <Form> (1,537)
dihydrochloride

>  <CAS> (1,537)
27591-69-1

>  <URL> (1,537)
http://selleckchem.com/products/tilorone-dihydrochloride.html

$$$$
QUTENZA (capsaicin).cdx
csChFnd80/02212513432D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,538)
2165

>  <Formula> (1,538)
C18H27NO3

>  <MolWeight> (1,538)
305.41188

>  <Cat> (1,538)
S1990

>  <Name> (1,538)
Capsaicin(Vanilloid)

>  <Synonyms> (1,538)
Qutenza, Vanilloid

>  <Target> (1,538)
TRP Channel

>  <Form> (1,538)
free base

>  <CAS> (1,538)
404-86-4

>  <URL> (1,538)
http://selleckchem.com/products/capsaicin.html

$$$$
S4976 Sulfalene(SMPZ).cdx
csChFnd80/02212513432D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6195    7.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    5.6116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    7.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061    7.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    4.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227    5.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227    5.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    9.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061    9.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,539)
2168

>  <Formula> (1,539)
C11H12N4O3S

>  <MolWeight> (1,539)
280.30298

>  <Cat> (1,539)
S4976

>  <Name> (1,539)
Sulfalene (SMPZ)

>  <Synonyms> (1,539)
Butadiene sulfone, 3-Sulfolene

>  <Target> (1,539)
Others

>  <Form> (1,539)
free base

>  <CAS> (1,539)
152-47-6

>  <URL> (1,539)
http://selleckchem.com/products/sulfalene-smpz.html

$$$$
S5016 Isoprinosine.cdx
csChFnd80/02212513432D

 79 78  0  0  0  0  0  0  0  0999 V2000
    2.8936    5.7333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241    6.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241    7.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    4.4015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    7.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    3.2701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0698    6.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314    3.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370    5.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    8.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638    2.1363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1314    2.5678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6475    7.5674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505    6.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 48 45  2  0  0  0  0
 46 48  1  0  0  0  0
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 62 57  1  0  0  0  0
 61 58  2  0  0  0  0
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 62 59  2  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
 67 66  1  0  0  0  0
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 71 66  1  0  0  0  0
 69 67  1  0  0  0  0
 68 69  1  0  0  0  0
 72 69  1  0  0  0  0
 74 73  1  0  0  0  0
 77 73  1  0  0  0  0
 78 73  1  0  0  0  0
 76 74  1  0  0  0  0
 75 76  1  0  0  0  0
 79 76  1  0  0  0  0
M  END
>  <Mol_ID> (1,540)
2171

>  <Formula> (1,540)
C52H78N10O17

>  <MolWeight> (1,540)
1115.23252

>  <Cat> (1,540)
S5016

>  <Name> (1,540)
Isoprinosine

>  <Synonyms> (1,540)
Inosine pranobex, Immunovir, Groprinosin, Delimmun

>  <Target> (1,540)
Antiviral,Immunology & Inflammation related

>  <Form> (1,540)
salt

>  <CAS> (1,540)
36703-88-5

>  <URL> (1,540)
http://selleckchem.com/products/isoprinosine.html

$$$$
Sodium valproate.cdx
csChFnd80/02212513432D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,541)
2172

>  <Formula> (1,541)
C8H15NaO2

>  <MolWeight> (1,541)
166.19327

>  <Cat> (1,541)
S1168

>  <Name> (1,541)
Valproic Acid (NSC 93819) sodium salt

>  <Synonyms> (1,541)
Sodium valproate,NSC 93819,2-Propylpentanoic Acid

>  <Target> (1,541)
Autophagy,GABA Receptor,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (1,541)
Sodium salt

>  <CAS> (1,541)
1069-66-5

>  <URL> (1,541)
http://selleckchem.com/products/Sodium-valproate.html

$$$$
S3882 Brassinolide.cdx
csChFnd80/02212513432D

 39 42  0  0  0  0  0  0  0  0999 V2000
    6.1425    3.5986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3698    4.1824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9212    4.1824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5715    2.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    5.5824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8244    4.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    3.4735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9212    5.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056    1.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5972    6.2735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1425    6.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    6.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8244    5.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    2.0913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4665    4.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    4.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5280    1.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5972    7.7153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4665    1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452    3.4735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0096    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8363    8.4423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3878    8.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452    2.0913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0180    4.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0934    7.7153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8363    9.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3387    8.4423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0934    6.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5958    7.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3387    9.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5958    6.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8349    8.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1425    4.9808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3878    2.7644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9212    2.8597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7292    7.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    0.8342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 35  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 36  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 37  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  1  0  0  0
  8 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 38  1  6  0  0  0
 14 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  6  0  0  0
 15 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 19 24  1  0  0  0  0
 20 25  1  6  0  0  0
 20 24  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 28  1  6  0  0  0
 26 29  1  0  0  0  0
 26 30  1  1  0  0  0
 29 31  1  0  0  0  0
 29 32  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,542)
2174

>  <Formula> (1,542)
C28H48O6

>  <MolWeight> (1,542)
480.67712

>  <Cat> (1,542)
S3882

>  <Name> (1,542)
Brassinolide

>  <Synonyms> (1,542)
N/A

>  <Target> (1,542)
Others

>  <Form> (1,542)
free base

>  <CAS> (1,542)
72962-43-7

>  <URL> (1,542)
http://selleckchem.com/products/brassinolide.html

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/02212513432D

 68 74  0  0  0  0  0  0  0  0999 V2000
    6.9238    8.9622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0285    9.6191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6762    9.6479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9525    7.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666   10.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0475   11.0288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3238    9.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285    8.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    8.9905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6762   11.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334    6.8383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3713   11.4669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8666   11.7715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2000   10.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    7.5525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2762    9.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   10.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619    4.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953   13.2859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8666   13.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762    6.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382    9.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287    3.4667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4000   14.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4478   13.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    7.5812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0476    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287    2.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3620    4.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953   15.7428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2954   12.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573    6.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2001    3.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.6475   12.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191    2.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1905   16.9907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1525   18.1717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0000   16.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6477   11.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191    3.4667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4285    1.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4953   18.1717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6000   16.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4572   19.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9905   12.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2856   10.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4285    4.1907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6191    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4953    6.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  3 10  1  0  0  0  0
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 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
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 31 38  1  0  0  0  0
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 40 34  1  0  0  0  0
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 36 43  1  1  0  0  0
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 37 44  1  0  0  0  0
 38 45  1  0  0  0  0
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 40 48  1  0  0  0  0
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 44 52  1  0  0  0  0
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 45 54  1  1  0  0  0
 45 52  1  0  0  0  0
 47 55  1  0  0  0  0
 47 56  1  0  0  0  0
 48 57  1  0  0  0  0
 49 58  1  0  0  0  0
 52 59  1  6  0  0  0
 53 60  1  0  0  0  0
 57 61  1  0  0  0  0
 57 62  1  1  0  0  0
 58 61  1  0  0  0  0
 61 63  1  6  0  0  0
 19 67  1  6  0  0  0
 48 68  1  6  0  0  0
M  END
>  <Mol_ID> (1,543)
2175

>  <Formula> (1,543)
C47H80O18

>  <MolWeight> (1,543)
933.1273

>  <Cat> (1,543)
S3785

>  <Name> (1,543)
Notoginsenoside R1

>  <Synonyms> (1,543)
Sanchinoside R1, NG-R1, NGR1

>  <Target> (1,543)
Akt,ERK,PAI-1,PI3K

>  <Form> (1,543)
free base

>  <CAS> (1,543)
80418-24-2

>  <URL> (1,543)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
S3952 3,4-Dihydroxybenzaldehyde.cdx
csChFnd80/02212513432D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6376    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    4.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    3.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2155    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    3.5118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,544)
2176

>  <Formula> (1,544)
C7H6O3

>  <MolWeight> (1,544)
138.12074

>  <Cat> (1,544)
S3952

>  <Name> (1,544)
3,4-Dihydroxybenzaldehyde

>  <Synonyms> (1,544)
protocatechuic aldehyde

>  <Target> (1,544)
Others

>  <Form> (1,544)
free base

>  <CAS> (1,544)
139-85-5

>  <URL> (1,544)
http://selleckchem.com/products/3-4-dihydroxybenzaldehyde.html

$$$$
S3970 Vindoline.cdx
csChFnd80/02212513432D

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    6.9216    5.7632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1570    6.4913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,545)
2179

>  <Formula> (1,545)
C25H32N2O6

>  <MolWeight> (1,545)
456.53138

>  <Cat> (1,545)
S3970

>  <Name> (1,545)
Vindoline

>  <Synonyms> (1,545)
N/A

>  <Target> (1,545)
Microtubule Associated

>  <Form> (1,545)
free base

>  <CAS> (1,545)
2182-14-1

>  <URL> (1,545)
http://selleckchem.com/products/vindoline.html

$$$$
GW 5074.cdx
csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,546)
2184

>  <Formula> (1,546)
C15H8Br2INO2

>  <MolWeight> (1,546)
520.94199

>  <Cat> (1,546)
S2872

>  <Name> (1,546)
GW5074

>  <Synonyms> (1,546)
N/A

>  <Target> (1,546)
Apoptosis related,Raf

>  <Form> (1,546)
free base

>  <CAS> (1,546)
220904-83-6

>  <URL> (1,546)
http://selleckchem.com/products/gw5074.html

$$$$
Isotretinoin.cdx
csChFnd80/02212513432D

 22 22  0  0  0  0  0  0  0  0999 V2000
   12.1461    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,547)
2185

>  <Formula> (1,547)
C20H28O2

>  <MolWeight> (1,547)
300.43512

>  <Cat> (1,547)
S1379

>  <Name> (1,547)
Isotretinoin

>  <Synonyms> (1,547)
13-cis retinoic acid

>  <Target> (1,547)
Hydroxylase

>  <Form> (1,547)
free base

>  <CAS> (1,547)
4759-48-2

>  <URL> (1,547)
http://selleckchem.com/products/Isotretinoin.html

$$$$
Ulipristal acetate.cdx
csChFnd80/02212513432D

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 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 25 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,548)
2186

>  <Formula> (1,548)
C30H37NO4

>  <MolWeight> (1,548)
475.61908

>  <Cat> (1,548)
S3081

>  <Name> (1,548)
Ulipristal Acetate (CDB 2914)

>  <Synonyms> (1,548)
HRP 2000, RU 44675

>  <Target> (1,548)
Estrogen/progestogen Receptor

>  <Form> (1,548)
free base

>  <CAS> (1,548)
126784-99-4

>  <URL> (1,548)
http://selleckchem.com/products/ulipristal.html

$$$$
spiramycin.cdx
csChFnd80/02212513432D

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   15.7617    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1869    0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5392    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   16.9741    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
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  9 10  1  6  0  0  0
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 11 12  1  0  0  0  0
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 13 15  1  0  0  0  0
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 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
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 19 21  1  0  0  0  0
 21  3  1  0  0  0  0
  5 22  1  6  0  0  0
  4 23  1  6  0  0  0
 21 24  1  6  0  0  0
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 25 26  2  0  0  0  0
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 28 22  1  1  0  0  0
 29 27  1  6  0  0  0
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 34 28  1  0  0  0  0
 29 35  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 29  1  0  0  0  0
 31 40  1  1  0  0  0
 32 41  1  6  0  0  0
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 38 44  1  6  0  0  0
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 46 45  1  6  0  0  0
 36 47  1  6  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 35 50  1  1  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 54 55  1  0  0  0  0
 55 46  1  0  0  0  0
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M  END
>  <Mol_ID> (1,549)
2187

>  <Formula> (1,549)
C43H74N2O14

>  <MolWeight> (1,549)
843.05266

>  <Cat> (1,549)
S4082

>  <Name> (1,549)
Spiramycin

>  <Synonyms> (1,549)
Formacidine

>  <Target> (1,549)
Antibiotics

>  <Form> (1,549)
free base

>  <CAS> (1,549)
8025-81-8

>  <URL> (1,549)
http://selleckchem.com/products/spiramycin.html

$$$$
Methyl-Hesperidin.cdx
csChFnd80/02212513432D

 44 48  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,550)
2188

>  <Formula> (1,550)
C29H36O15

>  <MolWeight> (1,550)
624.58714

>  <Cat> (1,550)
S2323

>  <Name> (1,550)
Methyl-Hesperidin

>  <Synonyms> (1,550)
N/A

>  <Target> (1,550)
Akt,PKC

>  <Form> (1,550)
free base

>  <CAS> (1,550)
11013-97-1

>  <URL> (1,550)
http://selleckchem.com/products/Methyl-Hesperidin.html

$$$$
SNS-314 Mesylate.cdx
csChFnd80/02212513432D

 33 35  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,551)
2189

>  <Formula> (1,551)
C19H19ClN6O4S3

>  <MolWeight> (1,551)
527.03996

>  <Cat> (1,551)
S1154

>  <Name> (1,551)
SNS-314

>  <Synonyms> (1,551)
N/A

>  <Target> (1,551)
Aurora Kinase

>  <Form> (1,551)
Mesylate

>  <CAS> (1,551)
1057249-41-8

>  <URL> (1,551)
http://selleckchem.com/products/sns-314-mesylate.html

$$$$
Propranolol HCl.cdx
csChFnd80/02212513432D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8075    1.7063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,552)
2191

>  <Formula> (1,552)
C16H22ClNO2

>  <MolWeight> (1,552)
295.80438

>  <Cat> (1,552)
S4076

>  <Name> (1,552)
Propranolol HCl

>  <Synonyms> (1,552)
AY-64043, ICI-45520, NCS-91523

>  <Target> (1,552)
Adrenergic Receptor

>  <Form> (1,552)
Hydrochloride

>  <CAS> (1,552)
318-98-9

>  <URL> (1,552)
http://selleckchem.com/products/propranolol-hcl.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,553)
2192

>  <Formula> (1,553)
C15H14O6

>  <MolWeight> (1,553)
290.26806

>  <Cat> (1,553)
S4722

>  <Name> (1,553)
(+)-Catechin

>  <Synonyms> (1,553)
Cianidanol, Catechinic acid, Catechuic acid, Catechin

>  <Target> (1,553)
Antioxidant

>  <Form> (1,553)
free base

>  <CAS> (1,553)
154-23-4

>  <URL> (1,553)
http://selleckchem.com/products/catechin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/02212513432D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.5054    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5054    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    2.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    6.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    6.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3538    2.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    2.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5771    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5771    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    4.2112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4211    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    2.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  3  7  1  0  0  0  0
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  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
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 18 15  1  1  0  0  0
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 19 23  2  0  0  0  0
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 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 23 27  1  0  0  0  0
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 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,554)
2193

>  <Formula> (1,554)
C21H18O12

>  <MolWeight> (1,554)
462.36042

>  <Cat> (1,554)
S3810

>  <Name> (1,554)
Scutellarin

>  <Synonyms> (1,554)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (1,554)
Akt,NF-¦ÊB,STAT

>  <Form> (1,554)
free base

>  <CAS> (1,554)
27740-01-8

>  <URL> (1,554)
http://selleckchem.com/products/scutellarin.html

$$$$
Dichlorphenamide.cdx
csChFnd80/02212513432D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.3951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0951    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    4.1927    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4009    5.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,555)
2196

>  <Formula> (1,555)
C6H6Cl2N2O4S2

>  <MolWeight> (1,555)
305.15884

>  <Cat> (1,555)
S2177

>  <Name> (1,555)
Dichlorphenamide

>  <Synonyms> (1,555)
Diclofenamide

>  <Target> (1,555)
Carbonic Anhydrase

>  <Form> (1,555)
Free Base

>  <CAS> (1,555)
120-97-8

>  <URL> (1,555)
http://www.selleckchem.com/products/Dichlorphenamide(Diclofenamide).html

$$$$
GSK2636771.cdx
csChFnd80/02212513432D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  2 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,556)
2198

>  <Formula> (1,556)
C22H22F3N3O3

>  <MolWeight> (1,556)
433.4235896

>  <Cat> (1,556)
S8002

>  <Name> (1,556)
GSK2636771

>  <Synonyms> (1,556)
N/A

>  <Target> (1,556)
PI3K

>  <Form> (1,556)
free base

>  <CAS> (1,556)
1372540-25-4

>  <URL> (1,556)
http://selleckchem.com/products/gsk2636771.html

$$$$
ACY-1215.cdx
csChFnd80/02212513432D

 32 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1403    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1403    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,557)
2199

>  <Formula> (1,557)
C24H27N5O3

>  <MolWeight> (1,557)
433.50288

>  <Cat> (1,557)
S8001

>  <Name> (1,557)
Ricolinostat (ACY-1215)

>  <Synonyms> (1,557)
Rocilinostat

>  <Target> (1,557)
Apoptosis related,HDAC

>  <Form> (1,557)
free base

>  <CAS> (1,557)
1316214-52-4

>  <URL> (1,557)
http://selleckchem.com/products/rocilinostat-acy-1215.html

$$$$
PQ 401.cdx
csChFnd80/02212513432D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0588    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    6.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    8.3880    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  0  0  0  0
  4  8  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,558)
2200

>  <Formula> (1,558)
C18H16ClN3O2

>  <MolWeight> (1,558)
341.79154

>  <Cat> (1,558)
S8003

>  <Name> (1,558)
PQ 401

>  <Synonyms> (1,558)
N/A

>  <Target> (1,558)
IGF-1R

>  <Form> (1,558)
free base

>  <CAS> (1,558)
196868-63-0

>  <URL> (1,558)
http://selleckchem.com/products/pq-401.html

$$$$
Tenovin-1.cdx
csChFnd80/02212513432D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    6.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 15  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,559)
2201

>  <Formula> (1,559)
C20H23N3O2S

>  <MolWeight> (1,559)
369.48052

>  <Cat> (1,559)
S8000

>  <Name> (1,559)
Tenovin-1

>  <Synonyms> (1,559)
N/A

>  <Target> (1,559)
Dehydrogenase,p53,Sirtuin

>  <Form> (1,559)
free base

>  <CAS> (1,559)
380315-80-0

>  <URL> (1,559)
http://selleckchem.com/products/tenovin-1.html

$$$$
AP26113.cdx
csChFnd80/02212513432D

 36 39  0  0  0  0  0  0  0  0999 V2000
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2741    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6741    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 15  1  0  0  0  0
  8  9  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 29 32  1  0  0  0  0
 22 26  1  0  0  0  0
  7 19  1  0  0  0  0
  4 35  1  0  0  0  0
 25 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,560)
2202

>  <Formula> (1,560)
C26H34ClN6O2P

>  <MolWeight> (1,560)
529.013921

>  <Cat> (1,560)
S7000

>  <Name> (1,560)
AP26113-analog (ALK-IN-1)

>  <Synonyms> (1,560)
N/A

>  <Target> (1,560)
ALK,EGFR

>  <Form> (1,560)
free base

>  <CAS> (1,560)
1197958-12-5

>  <URL> (1,560)
http://selleckchem.com/products/ap26113.html

$$$$
IPI-145.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,561)
2203

>  <Formula> (1,561)
C22H17ClN6O

>  <MolWeight> (1,561)
416.86298

>  <Cat> (1,561)
S7028

>  <Name> (1,561)
Duvelisib (IPI-145)

>  <Synonyms> (1,561)
INK1197

>  <Target> (1,561)
PI3K

>  <Form> (1,561)
free base

>  <CAS> (1,561)
1201438-56-3

>  <URL> (1,561)
http://selleckchem.com/products/ipi-145-ink1197.html

$$$$
(+)-Bicuculline.cdx
csChFnd80/02212513432D

 29 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,562)
2204

>  <Formula> (1,562)
C20H17NO6

>  <MolWeight> (1,562)
367.35208

>  <Cat> (1,562)
S7071

>  <Name> (1,562)
(+)-Bicuculline

>  <Synonyms> (1,562)
d-Bicuculline

>  <Target> (1,562)
ADC Cytotoxin,GABA Receptor

>  <Form> (1,562)
free base

>  <CAS> (1,562)
485-49-4

>  <URL> (1,562)
http://selleckchem.com/products/bicuculline.html

$$$$
Birinapant (TL32711).cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,563)
2206

>  <Formula> (1,563)
C42H56F2N8O6

>  <MolWeight> (1,563)
806.9408464

>  <Cat> (1,563)
S7015

>  <Name> (1,563)
Birinapant (TL32711)

>  <Synonyms> (1,563)
TL32711

>  <Target> (1,563)
Apoptosis related,HIV,IAP

>  <Form> (1,563)
free base

>  <CAS> (1,563)
1260251-31-7

>  <URL> (1,563)
http://selleckchem.com/products/birinapant-tl32711.html

$$$$
IWR-1(endo-IWR 1).cdx
csChFnd80/02212513432D

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   12.2622    3.6761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,564)
2207

>  <Formula> (1,564)
C26H21N3O3

>  <MolWeight> (1,564)
423.46324

>  <Cat> (1,564)
S7086

>  <Name> (1,564)
IWR-1-endo

>  <Synonyms> (1,564)
endo-IWR 1, IWR-1

>  <Target> (1,564)
Wnt/beta-catenin

>  <Form> (1,564)
free base

>  <CAS> (1,564)
1127442-82-3

>  <URL> (1,564)
http://selleckchem.com/products/iwr-1-endo.html

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,565)
2208

>  <Formula> (1,565)
C25H32N4O7S

>  <MolWeight> (1,565)
532.60918

>  <Cat> (1,565)
S7049

>  <Name> (1,565)
Oprozomib (ONX 0912)

>  <Synonyms> (1,565)
PR-047

>  <Target> (1,565)
Proteasome

>  <Form> (1,565)
free base

>  <CAS> (1,565)
935888-69-0

>  <URL> (1,565)
http://selleckchem.com/products/oprozomib-onx-0912.html

$$$$
VX661.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,566)
2209

>  <Formula> (1,566)
C26H27F3N2O6

>  <MolWeight> (1,566)
520.4975896

>  <Cat> (1,566)
S7059

>  <Name> (1,566)
Tezacaftor?(VX-661)

>  <Synonyms> (1,566)
N/A

>  <Target> (1,566)
CFTR

>  <Form> (1,566)
free base

>  <CAS> (1,566)
1152311-62-0

>  <URL> (1,566)
http://selleckchem.com/products/vx-661.html

$$$$
(+)-JQ1.cdx
csChFnd80/02212513432D

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 10 24  1  6  0  0  0
M  END
>  <Mol_ID> (1,567)
2210

>  <Formula> (1,567)
C23H25ClN4O2S

>  <MolWeight> (1,567)
456.9882

>  <Cat> (1,567)
S7110

>  <Name> (1,567)
(+)-JQ1

>  <Synonyms> (1,567)
N/A

>  <Target> (1,567)
Autophagy,Epigenetic Reader Domain,NSD,Target Protein Ligand

>  <Form> (1,567)
free base

>  <CAS> (1,567)
1268524-70-4

>  <URL> (1,567)
http://selleckchem.com/products/jq1.html

$$$$
GSK J4 HCL.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,568)
2211

>  <Formula> (1,568)
C24H28ClN5O2

>  <MolWeight> (1,568)
453.96442

>  <Cat> (1,568)
S7070

>  <Name> (1,568)
GSK J4 HCl (GSKJ4 HCl)

>  <Synonyms> (1,568)
N/A

>  <Target> (1,568)
Histone Demethylase,JMJD

>  <Form> (1,568)
Hydrochloride

>  <CAS> (1,568)
1797983-09-5

>  <URL> (1,568)
http://selleckchem.com/products/gsk-j4-hcl.html

$$$$
STATTIC.cdx
csChFnd80/02212513432D

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    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,569)
2212

>  <Formula> (1,569)
C8H5NO4S

>  <MolWeight> (1,569)
211.1946

>  <Cat> (1,569)
S7024

>  <Name> (1,569)
Stattic

>  <Synonyms> (1,569)
N/A

>  <Target> (1,569)
Apoptosis related,STAT

>  <Form> (1,569)
free base

>  <CAS> (1,569)
19983-44-9

>  <URL> (1,569)
http://selleckchem.com/products/stattic.html

$$$$
AMG-517.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,570)
2213

>  <Formula> (1,570)
C20H13F3N4O2S

>  <MolWeight> (1,570)
430.4030296

>  <Cat> (1,570)
S7115

>  <Name> (1,570)
AMG-517

>  <Synonyms> (1,570)
N/A

>  <Target> (1,570)
TRP Channel

>  <Form> (1,570)
free base

>  <CAS> (1,570)
659730-32-2

>  <URL> (1,570)
http://selleckchem.com/products/amg-517.html

$$$$
Zebularine.cdx
csChFnd80/02212513432D

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    1.3523    2.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,571)
2214

>  <Formula> (1,571)
C9H12N2O5

>  <MolWeight> (1,571)
228.20198

>  <Cat> (1,571)
S7113

>  <Name> (1,571)
Zebularine (NSC 309132)

>  <Synonyms> (1,571)
4-Deoxyuridine

>  <Target> (1,571)
DNA Methyltransferase

>  <Form> (1,571)
free base

>  <CAS> (1,571)
3690-10-6

>  <URL> (1,571)
http://selleckchem.com/products/zebularine.html

$$$$
(-)-Blebbistatin.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,572)
2215

>  <Formula> (1,572)
C18H16N2O2

>  <MolWeight> (1,572)
292.33184

>  <Cat> (1,572)
S7099

>  <Name> (1,572)
(-)-Blebbistatin

>  <Synonyms> (1,572)
(S)-(-)-Blebbistatin

>  <Target> (1,572)
ATPase

>  <Form> (1,572)
free base

>  <CAS> (1,572)
856925-71-8

>  <URL> (1,572)
http://selleckchem.com/products/blebbistatin.html

$$$$
AZD 2461.cdx
csChFnd80/02212513432D

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PARP

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free base

>  <CAS> (1,573)
1174043-16-3

>  <URL> (1,573)
http://selleckchem.com/products/azd2461.html

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Embelin.cdx
csChFnd80/02212513432D

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C17H26O4

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294.38594

>  <Cat> (1,574)
S7025

>  <Name> (1,574)
Embelin

>  <Synonyms> (1,574)
Embelic Acid, NSC 91874

>  <Target> (1,574)
Antineoplastic and Immunosuppressive Antibiotics,IAP

>  <Form> (1,574)
free base

>  <CAS> (1,574)
550-24-3

>  <URL> (1,574)
http://selleckchem.com/products/embelin.html

$$$$
Bleomycin sulfate.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,580)
2226

>  <Formula> (1,580)
C25H21N3O

>  <MolWeight> (1,580)
379.45374

>  <Cat> (1,580)
S7037

>  <Name> (1,580)
Wnt-C59 (C59)

>  <Synonyms> (1,580)
N/A

>  <Target> (1,580)
PORCN

>  <Form> (1,580)
free base

>  <CAS> (1,580)
1243243-89-1

>  <URL> (1,580)
http://selleckchem.com/products/wnt-c59-c59.html

$$$$
NLG-919.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,581)
2227

>  <Formula> (1,581)
C18H22N2O

>  <MolWeight> (1,581)
282.38008

>  <Cat> (1,581)
S7111

>  <Name> (1,581)
IDO-IN-2

>  <Synonyms> (1,581)
RG 6078, NLG-919 analogue, GDC-0919 analogue

>  <Target> (1,581)
IDO/TDO

>  <Form> (1,581)
free base

>  <CAS> (1,581)
1402836-58-1

>  <URL> (1,581)
http://selleckchem.com/products/nlg919.html

$$$$
DBeQ.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,582)
2228

>  <Formula> (1,582)
C22H20N4

>  <MolWeight> (1,582)
340.421

>  <Cat> (1,582)
S7199

>  <Name> (1,582)
DBeQ

>  <Synonyms> (1,582)
JRF 12

>  <Target> (1,582)
p97

>  <Form> (1,582)
free base

>  <CAS> (1,582)
177355-84-9

>  <URL> (1,582)
http://selleckchem.com/products/dbeq.html

$$$$
GDC-0152.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,583)
2229

>  <Formula> (1,583)
C25H34N6O3S

>  <MolWeight> (1,583)
498.64086

>  <Cat> (1,583)
S7010

>  <Name> (1,583)
GDC-0152

>  <Synonyms> (1,583)
N/A

>  <Target> (1,583)
IAP

>  <Form> (1,583)
free base

>  <CAS> (1,583)
873652-48-3

>  <URL> (1,583)
http://selleckchem.com/products/gdc-0152.html

$$$$
E-64.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,584)
2230

>  <Formula> (1,584)
C15H27N5O5

>  <MolWeight> (1,584)
357.40538

>  <Cat> (1,584)
S7379

>  <Name> (1,584)
E-64

>  <Synonyms> (1,584)
N/A

>  <Target> (1,584)
Apoptosis related,Cathepsin B,Cysteine Protease,Parasite

>  <Form> (1,584)
free base

>  <CAS> (1,584)
66701-25-5

>  <URL> (1,584)
http://selleckchem.com/products/e-64.html

$$$$
PYR 41.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,585)
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C17H13N3O7

>  <MolWeight> (1,585)
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>  <Cat> (1,585)
S7129

>  <Name> (1,585)
PYR-41

>  <Synonyms> (1,585)
N/A

>  <Target> (1,585)
Apoptosis related,E1 Activating

>  <Form> (1,585)
free base

>  <CAS> (1,585)
418805-02-4

>  <URL> (1,585)
http://selleckchem.com/products/pyr-41.html

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CPI-169.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,586)
2232

>  <Formula> (1,586)
C27H36N4O5S

>  <MolWeight> (1,586)
528.66354

>  <Cat> (1,586)
S7616

>  <Name> (1,586)
CPI-169

>  <Synonyms> (1,586)
N/A

>  <Target> (1,586)
EZH1/2,Histone Methyltransferase

>  <Form> (1,586)
free base

>  <CAS> (1,586)
1450655-76-1

>  <URL> (1,586)
http://selleckchem.com/products/cpi-169.html

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BI-847325.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,587)
2234

>  <Formula> (1,587)
C29H28N4O2

>  <MolWeight> (1,587)
464.55822

>  <Cat> (1,587)
S7843

>  <Name> (1,587)
BI-847325

>  <Synonyms> (1,587)
N/A

>  <Target> (1,587)
Aurora Kinase,MEK

>  <Form> (1,587)
free base

>  <CAS> (1,587)
1207293-36-4

>  <URL> (1,587)
http://selleckchem.com/products/bi-847325.html

$$$$
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csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,588)
2235

>  <Formula> (1,588)
C27H31N7O2

>  <MolWeight> (1,588)
485.58074

>  <Cat> (1,588)
S7298

>  <Name> (1,588)
AZ5104

>  <Synonyms> (1,588)
N/A

>  <Target> (1,588)
EGFR

>  <Form> (1,588)
free base

>  <CAS> (1,588)
1421373-98-9

>  <URL> (1,588)
http://selleckchem.com/products/az5104.html

$$$$
Xanthohumol.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,589)
2236

>  <Formula> (1,589)
C21H22O5

>  <MolWeight> (1,589)
354.39638

>  <Cat> (1,589)
S7889

>  <Name> (1,589)
Xanthohumol

>  <Synonyms> (1,589)
N/A

>  <Target> (1,589)
Acyltransferase,Apoptosis related,CMV,COX

>  <Form> (1,589)
free base

>  <CAS> (1,589)
6754-58-1

>  <URL> (1,589)
http://selleckchem.com/products/xanthohumol.html

$$$$
AZD3839.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,590)
2237

>  <Formula> (1,590)
C24H16F3N5

>  <MolWeight> (1,590)
431.4125496

>  <Cat> (1,590)
S7731

>  <Name> (1,590)
AZD3839

>  <Synonyms> (1,590)
N/A

>  <Target> (1,590)
BACE

>  <Form> (1,590)
free base

>  <CAS> (1,590)
1227163-84-9

>  <URL> (1,590)
http://selleckchem.com/products/azd3839.html

$$$$
LRRK2-IN-1.cdx
csChFnd80/02212513432D

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>  <Formula> (1,591)
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>  <MolWeight> (1,591)
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>  <Cat> (1,591)
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>  <Name> (1,591)
LRRK2-IN-1

>  <Synonyms> (1,591)
N/A

>  <Target> (1,591)
LRRK2

>  <Form> (1,591)
free base

>  <CAS> (1,591)
1234480-84-2

>  <URL> (1,591)
http://selleckchem.com/products/lrrk2-in-1.html

$$$$
LM-3632.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,592)
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>  <Formula> (1,592)
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>  <MolWeight> (1,592)
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>  <Cat> (1,592)
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>  <Name> (1,592)
Cyclo(RGDyK)

>  <Synonyms> (1,592)
N/A

>  <Target> (1,592)
Integrin

>  <Form> (1,592)
ditrifluoroacetic acid

>  <CAS> (1,592)
250612-42-1

>  <URL> (1,592)
http://selleckchem.com/products/cyclo-rgdyk.html

$$$$
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M  END
>  <Mol_ID> (1,593)
2240

>  <Formula> (1,593)
C31H23F2N5O3

>  <MolWeight> (1,593)
551.5428264

>  <Cat> (1,593)
S7669

>  <Name> (1,593)
NPS-1034

>  <Synonyms> (1,593)
N/A

>  <Target> (1,593)
Axl,c-Met

>  <Form> (1,593)
free base

>  <CAS> (1,593)
1221713-92-3

>  <URL> (1,593)
http://selleckchem.com/products/nps-1034.html

$$$$
AMI-1.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,594)
2243

>  <Formula> (1,594)
C21H14N2Na2O9S2

>  <MolWeight> (1,594)
548.4534

>  <Cat> (1,594)
S7884

>  <Name> (1,594)
AMI-1

>  <Synonyms> (1,594)
N/A

>  <Target> (1,594)
Histone Methyltransferase,PRMT

>  <Form> (1,594)
disodium salt

>  <CAS> (1,594)
20324-87-2

>  <URL> (1,594)
http://selleckchem.com/products/ami-1.html

$$$$
GDC0623.cdx
csChFnd80/02212513432D

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1256094-72-0

>  <URL> (1,596)
http://selleckchem.com/products/ai-10-49.html

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free base

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1627494-13-6

>  <URL> (1,597)
http://selleckchem.com/products/azd8186.html

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Dibutyryl-cAMP.cdx
csChFnd80/02212513432D

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dbcAMP

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PDE,PKA

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sodium salt

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$$$$
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M  END
>  <Mol_ID> (1,599)
2250

>  <Formula> (1,599)
C21H27N3O5

>  <MolWeight> (1,599)
401.45618

>  <Cat> (1,599)
S4382

>  <Name> (1,599)
Pyrilamine Maleate

>  <Synonyms> (1,599)
Mepyramine Maleate

>  <Target> (1,599)
Histamine Receptor

>  <Form> (1,599)
maleate

>  <CAS> (1,599)
59-33-6

>  <URL> (1,599)
https://www.selleckchem.com/products/pyrilamine-maleate.html

$$$$
8-Bromo-cAMP.cdx
csChFnd80/02212513432D

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M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,600)
2252

>  <Formula> (1,600)
C10H10BrN5NaO6P

>  <MolWeight> (1,600)
430.083831

>  <Cat> (1,600)
S7857

>  <Name> (1,600)
8-Bromo-cAMP

>  <Synonyms> (1,600)
8-Br-Camp,8-Bromo-cAMP Sodium

>  <Target> (1,600)
PKA

>  <Form> (1,600)
sodium salt

>  <CAS> (1,600)
76939-46-3

>  <URL> (1,600)
http://selleckchem.com/products/8-bromo-camp.html

$$$$
Epacadostat (INCB024360).cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,601)
2253

>  <Formula> (1,601)
C11H13BrFN7O4S

>  <MolWeight> (1,601)
438.2328232

>  <Cat> (1,601)
S7910

>  <Name> (1,601)
Epacadostat (INCB024360)

>  <Synonyms> (1,601)
N/A

>  <Target> (1,601)
IDO/TDO

>  <Form> (1,601)
free base

>  <CAS> (1,601)
1204669-58-8

>  <URL> (1,601)
http://selleckchem.com/products/epacadostat-incb024360.html

$$$$
TH287.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,602)
2255

>  <Formula> (1,602)
C11H10Cl2N4

>  <MolWeight> (1,602)
269.1299

>  <Cat> (1,602)
S7631

>  <Name> (1,602)
TH287

>  <Synonyms> (1,602)
N/A

>  <Target> (1,602)
MTH1,NUDIX

>  <Form> (1,602)
free base

>  <CAS> (1,602)
1609960-30-6

>  <URL> (1,602)
http://selleckchem.com/products/th287.html

$$$$
GSK503.cdx
csChFnd80/02212513432D

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N/A

>  <Target> (1,603)
EZH1/2,Histone Methyltransferase

>  <Form> (1,603)
free base

>  <CAS> (1,603)
1346572-63-1

>  <URL> (1,603)
http://selleckchem.com/products/gsk503.html

$$$$
Oltipraz.cdx
csChFnd80/02212513432D

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Oltipraz

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N/A

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Nrf2

>  <Form> (1,604)
free base

>  <CAS> (1,604)
64224-21-1

>  <URL> (1,604)
http://selleckchem.com/products/oltipraz.html

$$$$
FLLL32.cdx
csChFnd80/02212513432D

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2259

>  <Formula> (1,605)
C28H32O6

>  <MolWeight> (1,605)
464.55008

>  <Cat> (1,605)
S7259

>  <Name> (1,605)
FLLL32

>  <Synonyms> (1,605)
N/A

>  <Target> (1,605)
IFN,Interleukins,JAK

>  <Form> (1,605)
free base

>  <CAS> (1,605)
1226895-15-3

>  <URL> (1,605)
http://selleckchem.com/products/flll32.html

$$$$
Bromodeoxyuridine.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,606)
2260

>  <Formula> (1,606)
C9H11BrN2O5

>  <MolWeight> (1,606)
307.09804

>  <Cat> (1,606)
S7918

>  <Name> (1,606)
Bromodeoxyuridine (BrdU)

>  <Synonyms> (1,606)
5-Bromo-2'-deoxyuridine, BUdR

>  <Target> (1,606)
DNA/RNA Synthesis

>  <Form> (1,606)
free base

>  <CAS> (1,606)
59-14-3

>  <URL> (1,606)
http://selleckchem.com/products/bromodeoxyuridine-brdu.html

$$$$
TUDC (tauroursodeoxycholate).cdx
csChFnd80/02212513432D

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2261

>  <Formula> (1,607)
C26H44NNaO6S

>  <MolWeight> (1,607)
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>  <Cat> (1,607)
S7896

>  <Name> (1,607)
Sodium Tauroursodeoxycholate (TUDC)

>  <Synonyms> (1,607)
N/A

>  <Target> (1,607)
Anti-infection

>  <Form> (1,607)
sodium salt

>  <CAS> (1,607)
35807-85-3

>  <URL> (1,607)
http://selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

$$$$
GDC-0032 (RG-7604).cdx
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>  <Mol_ID> (1,608)
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>  <Formula> (1,608)
C24H28N8O2

>  <MolWeight> (1,608)
460.53152

>  <Cat> (1,608)
S7103

>  <Name> (1,608)
Taselisib (GDC 0032)

>  <Synonyms> (1,608)
RG7604

>  <Target> (1,608)
PI3K

>  <Form> (1,608)
free base

>  <CAS> (1,608)
1282512-48-4

>  <URL> (1,608)
http://selleckchem.com/products/gdc-0032.html

$$$$
CPI-360.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,609)
2263

>  <Formula> (1,609)
C25H31N3O4

>  <MolWeight> (1,609)
437.53134

>  <Cat> (1,609)
S7656

>  <Name> (1,609)
CPI-360

>  <Synonyms> (1,609)
N/A

>  <Target> (1,609)
EZH1/2,Histone Methyltransferase

>  <Form> (1,609)
free base

>  <CAS> (1,609)
1802175-06-9

>  <URL> (1,609)
http://selleckchem.com/products/cpi-360.html

$$$$
ONO-4059.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,610)
2264

>  <Formula> (1,610)
C25H24N6O3

>  <MolWeight> (1,610)
456.49646

>  <Cat> (1,610)
S7877

>  <Name> (1,610)
ONO-4059 analogue

>  <Synonyms> (1,610)
ONO-WG-307

>  <Target> (1,610)
BTK

>  <Form> (1,610)
free base

>  <CAS> (1,610)
1351635-67-0

>  <URL> (1,610)
http://selleckchem.com/products/ono-4059.html

$$$$
Isoxazole 9 (ISX-9).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,611)
2265

>  <Formula> (1,611)
C11H10N2O2S

>  <MolWeight> (1,611)
234.2743

>  <Cat> (1,611)
S7914

>  <Name> (1,611)
Isoxazole 9 (ISX-9)

>  <Synonyms> (1,611)
N/A

>  <Target> (1,611)
TGF-beta/Smad,Wnt/beta-catenin

>  <Form> (1,611)
free base

>  <CAS> (1,611)
832115-62-5

>  <URL> (1,611)
http://selleckchem.com/products/isoxazole-9-isx-9.html

$$$$
Oleuropein.cdx
csChFnd80/02212513432D

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    6.0897    9.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935   11.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671   10.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4499    9.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6821    9.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8960    9.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1069    9.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1039   11.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8899   12.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6790   11.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3106   12.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3167    9.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955    2.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    5.5881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  6  0  0  0
 11 15  1  1  0  0  0
  9 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 13  1  6  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  4 21  2  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 10 38  1  6  0  0  0
  7 39  1  6  0  0  0
M  END
>  <Mol_ID> (1,612)
2266

>  <Formula> (1,612)
C25H32O13

>  <MolWeight> (1,612)
540.51378

>  <Cat> (1,612)
S7867

>  <Name> (1,612)
Oleuropein

>  <Synonyms> (1,612)
N/A

>  <Target> (1,612)
Anti-infection,Apoptosis related,Aromatase,PPAR

>  <Form> (1,612)
free base

>  <CAS> (1,612)
32619-42-4

>  <URL> (1,612)
http://selleckchem.com/products/oleuropein.html

$$$$
MMAE.cdx
csChFnd80/02212513432D

 52 53  0  0  0  0  0  0  0  0999 V2000
   12.0193    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8867    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7540    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1867    2.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5867    2.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2317    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4442    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6566    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8690    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0815    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2939    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5063    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2317    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4442    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4442    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0092    3.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6566    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0815    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2939    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0815    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0815    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2939    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5063    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5063    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    7.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    6.4229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2494    7.1229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4618    5.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    4.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.4253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    5.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    8.5180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    9.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    9.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    8.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411   10.6108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2494   11.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329   11.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576   10.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494   12.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   10.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   11.3083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6247    9.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   12.7035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   13.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  6  0  0  0
 13 14  1  0  0  0  0
  7 15  1  6  0  0  0
  1 16  1  1  0  0  0
  8 17  2  0  0  0  0
 10 18  1  6  0  0  0
 11 19  1  1  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  1  0  0  0
 29 36  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 40 38  1  1  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  6  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 48 52  1  0  0  0  0
M  END
>  <Mol_ID> (1,613)
2267

>  <Formula> (1,613)
C39H67N5O7

>  <MolWeight> (1,613)
717.97858

>  <Cat> (1,613)
S7721

>  <Name> (1,613)
Monomethyl auristatin E (MMAE)

>  <Synonyms> (1,613)
SGD-1010

>  <Target> (1,613)
ADC Cytotoxin,Microtubule Associated

>  <Form> (1,613)
free base

>  <CAS> (1,613)
474645-27-7

>  <URL> (1,613)
http://selleckchem.com/products/monomethyl-auristatin-e-mmae.html

$$$$
Dp44mT.cdx
csChFnd80/02212513432D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  2  0  0  0  0
M  CFW   7 B_NG_STER 1
M  END
>  <Mol_ID> (1,614)
2268

>  <Formula> (1,614)
C14H15N5S

>  <MolWeight> (1,614)
285.3674

>  <Cat> (1,614)
S7909

>  <Name> (1,614)
Dp44mT

>  <Synonyms> (1,614)
N/A

>  <Target> (1,614)
Others

>  <Form> (1,614)
free base

>  <CAS> (1,614)
152095-12-0

>  <URL> (1,614)
http://selleckchem.com/products/dp44mt.html

$$$$
Vidofludimus .cdx
csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.7544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    0.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    0.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6544    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0544    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  4 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,615)
2269

>  <Formula> (1,615)
C20H18FNO4

>  <MolWeight> (1,615)
355.3596232

>  <Cat> (1,615)
S7262

>  <Name> (1,615)
Vidofludimus

>  <Synonyms> (1,615)
SC12267, 4SC-101

>  <Target> (1,615)
COVID-19,Dehydrogenase

>  <Form> (1,615)
free base

>  <CAS> (1,615)
717824-30-1

>  <URL> (1,615)
http://selleckchem.com/products/vidofludimus.html

$$$$
PD-L1 inhibitor 2.cdx
csChFnd80/02212513432D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.6953    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Name> (1,616)
BMS202 (PD-1/PD-L1 inhibitor 2)

>  <Synonyms> (1,616)
N/A

>  <Target> (1,616)
PD-1/PD-L1

>  <Form> (1,616)
free base

>  <CAS> (1,616)
1675203-84-5

>  <URL> (1,616)
http://selleckchem.com/products/pd-1-pd-l1-inhibitor-2.html

$$$$
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csChFnd80/02212513432D

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>  <Cat> (1,617)
S7922

>  <Name> (1,617)
Tiplaxtinin (PAI-039)

>  <Synonyms> (1,617)
N/A

>  <Target> (1,617)
PAI-1

>  <Form> (1,617)
free base

>  <CAS> (1,617)
393105-53-8

>  <URL> (1,617)
http://selleckchem.com/products/tiplaxtinin-pai-039.html

$$$$
GSK2801.cdx
csChFnd80/02212513432D

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2272

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C20H21NO4S

>  <MolWeight> (1,618)
371.45004

>  <Cat> (1,618)
S7231

>  <Name> (1,618)
GSK2801

>  <Synonyms> (1,618)
N/A

>  <Target> (1,618)
Epigenetic Reader Domain

>  <Form> (1,618)
free base

>  <CAS> (1,618)
1619994-68-1

>  <URL> (1,618)
http://selleckchem.com/products/gsk2801.html

$$$$
SBI-0206965.cdx
csChFnd80/02212513432D

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2273

>  <Formula> (1,619)
C21H21BrN4O5

>  <MolWeight> (1,619)
489.31924

>  <Cat> (1,619)
S7885

>  <Name> (1,619)
SBI-0206965

>  <Synonyms> (1,619)
N/A

>  <Target> (1,619)
Apoptosis related,Autophagy,ULK

>  <Form> (1,619)
free base

>  <CAS> (1,619)
1884220-36-3

>  <URL> (1,619)
http://selleckchem.com/products/sbi-0206965.html

$$$$
MCB-613.cdx
csChFnd80/02212513432D

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DDR

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free base

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215543-92-3

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Proteasome

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free base

>  <CAS> (1,626)
1624602-30-7

>  <URL> (1,626)
http://selleckchem.com/products/vr23.html

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UNC2025 HCl

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UNC2025 hydrochloride

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hydrochloride salt

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2070015-17-5

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NAMPT

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301353-96-8

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http://selleckchem.com/products/p7c3.html

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ONC201

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free base

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1616632-77-9

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http://selleckchem.com/products/tic-10.html

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Akti-1.cdx
csChFnd80/02212513432D

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612847-09-3

>  <URL> (1,630)
http://selleckchem.com/products/akti-1-2.html

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SirReal2.cdx
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1609281-86-8

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Gypenoside

>  <Synonyms> (1,634)
N/A

>  <Target> (1,634)
Antioxidant

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Triterpenoid saponins

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15588-68-8

>  <URL> (1,634)
http://selleckchem.com/products/gypenoside.html

$$$$

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>  <Formula> (1,635)
R

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Tea polyphenol

>  <Synonyms> (1,635)
N/A

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84650-60-2

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http://selleckchem.com/products/tea-polyphenol.html

$$$$
S5120 Elemicin.cdx
csChFnd80/02212513432D

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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,636)
2293

>  <Formula> (1,636)
C12H16O3

>  <MolWeight> (1,636)
208.25364

>  <Cat> (1,636)
S5120

>  <Name> (1,636)
Elemicin

>  <Synonyms> (1,636)
3,4,5-trimethoxyallylbenzene

>  <Target> (1,636)
SCD

>  <Form> (1,636)
free base

>  <CAS> (1,636)
487-11-6

>  <URL> (1,636)
http://selleckchem.com/products/elemicin.html

$$$$
S5139 Methyl Dihydrojasmonate.cdx
csChFnd80/02212513432D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.7580    2.4144    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3263    3.7523    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4566    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379    2.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    4.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    4.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    6.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    5.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    2.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621    5.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8735    7.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2357    7.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,637)
2295

>  <Formula> (1,637)
C13H22O3

>  <MolWeight> (1,637)
226.31198

>  <Cat> (1,637)
S5139

>  <Name> (1,637)
Methyl Dihydrojasmonate

>  <Synonyms> (1,637)
Hedione, Kharismal

>  <Target> (1,637)
Others

>  <Form> (1,637)
free base

>  <CAS> (1,637)
24851-98-7

>  <URL> (1,637)
http://selleckchem.com/products/methyl-dihydrojasmonate.html

$$$$
S5138 Citral.cdx
csChFnd80/02212513432D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,638)
2296

>  <Formula> (1,638)
C10H16O

>  <MolWeight> (1,638)
152.23344

>  <Cat> (1,638)
S5138

>  <Name> (1,638)
Citral

>  <Synonyms> (1,638)
Geranialdehyde

>  <Target> (1,638)
Immunology & Inflammation related

>  <Form> (1,638)
free base

>  <CAS> (1,638)
5392-40-5

>  <URL> (1,638)
http://selleckchem.com/products/citral.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/02212513432D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.1078    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,639)
2297

>  <Formula> (1,639)
C8H16O2

>  <MolWeight> (1,639)
144.21144

>  <Cat> (1,639)
S3944

>  <Name> (1,639)
Valproic acid (VPA)

>  <Synonyms> (1,639)
2-Propylvaleric Acid, Valproate

>  <Target> (1,639)
Autophagy,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (1,639)
free base

>  <CAS> (1,639)
99-66-1

>  <URL> (1,639)
http://selleckchem.com/products/valproic-acid.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/02212513432D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5  8  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,640)
2303

>  <Formula> (1,640)
C10H14O

>  <MolWeight> (1,640)
150.21756

>  <Cat> (1,640)
S3788

>  <Name> (1,640)
Carvacrol

>  <Synonyms> (1,640)
cymophenol

>  <Target> (1,640)
AChR

>  <Form> (1,640)
free base

>  <CAS> (1,640)
499-75-2

>  <URL> (1,640)
http://selleckchem.com/products/carvacrol.html

$$$$
S3779 cis-Anethol.cdx
csChFnd80/02212513432D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8516    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    2.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,641)
2304

>  <Formula> (1,641)
C10H12O

>  <MolWeight> (1,641)
148.20168

>  <Cat> (1,641)
S3779

>  <Name> (1,641)
cis-Anethole

>  <Synonyms> (1,641)
(Z)-Anethole, Cis-p-Propenylanisole, Cis-p-Anethole

>  <Target> (1,641)
Others

>  <Form> (1,641)
free base

>  <CAS> (1,641)
104-46-1

>  <URL> (1,641)
http://selleckchem.com/products/cis-anethole.html

$$$$
S3853 Perillyl alcohol.cdx
csChFnd80/02212513432D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4227    2.0938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4299    3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    4.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842    3.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,642)
2305

>  <Formula> (1,642)
C10H16O

>  <MolWeight> (1,642)
152.23344

>  <Cat> (1,642)
S3853

>  <Name> (1,642)
Perillyl alcohol

>  <Synonyms> (1,642)
Perilla alcohol, Isocarveol

>  <Target> (1,642)
Ras

>  <Form> (1,642)
free base

>  <CAS> (1,642)
536-59-4

>  <URL> (1,642)
http://selleckchem.com/products/perillyl-alcohol.html

$$$$
S3860 Allicin.cdx
csChFnd80/02212513432D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.7322    0.8980    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.8638    0.1715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5877    0.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,643)
2306

>  <Formula> (1,643)
C6H10OS2

>  <MolWeight> (1,643)
162.273

>  <Cat> (1,643)
S3860

>  <Name> (1,643)
Allicin

>  <Synonyms> (1,643)
diallyl thiosulfinate

>  <Target> (1,643)
Fungal

>  <Form> (1,643)
free base

>  <CAS> (1,643)
539-86-6

>  <URL> (1,643)
http://selleckchem.com/products/allicin.html

$$$$
S3871 Muscone.cdx
csChFnd80/02212513432D

 17 17  0  0  0  0  0  0  0  0999 V2000
    5.2250    2.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389    3.1270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4454    2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    2.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    4.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    2.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454    4.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    3.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    3.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,644)
2307

>  <Formula> (1,644)
C16H30O

>  <MolWeight> (1,644)
238.4088

>  <Cat> (1,644)
S3871

>  <Name> (1,644)
Muscone

>  <Synonyms> (1,644)
3-Methylcyclopentadecanone, Methylexaltone

>  <Target> (1,644)
Immunology & Inflammation related,Interleukins,NF-¦ÊB,NLRP3,TNF-alpha

>  <Form> (1,644)
free base

>  <CAS> (1,644)
541-91-3

>  <URL> (1,644)
http://selleckchem.com/products/muscone.html

$$$$
S3893 Bornyl acetate.cdx
csChFnd80/02212513432D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4135    2.8407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0127    1.9180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6825    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335    2.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    2.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6052    5.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3200    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6676    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    0.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,645)
2310

>  <Formula> (1,645)
C12H20O2

>  <MolWeight> (1,645)
196.286

>  <Cat> (1,645)
S3893

>  <Name> (1,645)
Bornyl acetate

>  <Synonyms> (1,645)
Isobornyl acetate, Bornyl acetic ether, 2-Camphanol acetate

>  <Target> (1,645)
Immunology & Inflammation related

>  <Form> (1,645)
free base

>  <CAS> (1,645)
76-49-3

>  <URL> (1,645)
http://selleckchem.com/products/bornyl-acetate.html

$$$$
HMPL-504(AZD6094, Volitinib).cdx
csChFnd80/02212513432D

 26 30  0  0  0  0  0  0  0  0999 V2000
    3.4240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6114    3.8595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6249    4.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9129    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2823    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7149    4.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7781    5.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4087    5.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9939    5.3011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8475    6.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4781    6.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 10 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 10  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,646)
2311

>  <Formula> (1,646)
C17H15N9

>  <MolWeight> (1,646)
345.3613

>  <Cat> (1,646)
S7674

>  <Name> (1,646)
Savolitinib (AZD6094)

>  <Synonyms> (1,646)
HMPL-504, Volitinib

>  <Target> (1,646)
c-Met

>  <Form> (1,646)
free base

>  <CAS> (1,646)
1313725-88-0

>  <URL> (1,646)
http://selleckchem.com/products/hmpl-504-azd6094-volitinib.html

$$$$
S3813 Bakuchiol.cdx
csChFnd80/02212513432D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4795    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042    2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    2.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  1  0  0  0
  1 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,647)
2312

>  <Formula> (1,647)
C18H24O

>  <MolWeight> (1,647)
256.38256

>  <Cat> (1,647)
S3813

>  <Name> (1,647)
Bakuchiol

>  <Synonyms> (1,647)
(S)-(+)-Bakuchiol

>  <Target> (1,647)
Immunology & Inflammation related

>  <Form> (1,647)
free base

>  <CAS> (1,647)
10309-37-2

>  <URL> (1,647)
http://selleckchem.com/products/bakuchiol.html

$$$$
Bromosporine.cdx
csChFnd80/02212513432D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9220    3.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9580    9.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,648)
2313

>  <Formula> (1,648)
C17H20N6O4S

>  <MolWeight> (1,648)
404.4435

>  <Cat> (1,648)
S7233

>  <Name> (1,648)
Bromosporine

>  <Synonyms> (1,648)
N/A

>  <Target> (1,648)
Epigenetic Reader Domain

>  <Form> (1,648)
free base

>  <CAS> (1,648)
1619994-69-2

>  <URL> (1,648)
http://selleckchem.com/products/bromosporine.html

$$$$
NSC319726.cdx
csChFnd80/02212513432D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,649)
2315

>  <Formula> (1,649)
C11H14N4S

>  <MolWeight> (1,649)
234.32066

>  <Cat> (1,649)
S7149

>  <Name> (1,649)
NSC 319726

>  <Synonyms> (1,649)
N/A

>  <Target> (1,649)
p53

>  <Form> (1,649)
free base

>  <CAS> (1,649)
71555-25-4

>  <URL> (1,649)
http://selleckchem.com/products/nsc319726.html

$$$$
AZD3514.cdx
csChFnd80/02212513432D

 37 41  0  0  0  0  0  0  0  0999 V2000
    8.3150    9.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    8.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    7.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    8.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    9.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275   10.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523   10.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6777    7.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    6.1998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    5.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    6.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    5.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    6.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    5.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,650)
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AZD3514

>  <Synonyms> (1,650)
N/A

>  <Target> (1,650)
Androgen Receptor

>  <Form> (1,650)
free base

>  <CAS> (1,650)
1240299-33-5

>  <URL> (1,650)
http://selleckchem.com/products/azd3514.html

$$$$
PD123319.cdx
csChFnd80/02212513432D

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PD123319

>  <Synonyms> (1,651)
N/A

>  <Target> (1,651)
Angiotensin Receptor

>  <Form> (1,651)
free base

>  <CAS> (1,651)
130663-39-7

>  <URL> (1,651)
http://selleckchem.com/products/pd123319.html

$$$$
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>  <Mol_ID> (1,652)
2318

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C15H11ClN2OS

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>  <Name> (1,652)
SKI II

>  <Synonyms> (1,652)
SphK-I2

>  <Target> (1,652)
SPHK

>  <Form> (1,652)
free base

>  <CAS> (1,652)
312636-16-1

>  <URL> (1,652)
http://selleckchem.com/products/ski-ii.html

$$$$
MEK162 (ARRY-438162).cdx
csChFnd80/02212513432D

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C17H15BrF2N4O3

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>  <Name> (1,653)
Binimetinib (MEK162)

>  <Synonyms> (1,653)
ARRY-162,ARRY-438162

>  <Target> (1,653)
Apoptosis related,Autophagy,MEK

>  <Form> (1,653)
free base

>  <CAS> (1,653)
606143-89-9

>  <URL> (1,653)
http://selleckchem.com/products/mek162.html

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S7046

>  <Name> (1,654)
Brefeldin A

>  <Synonyms> (1,654)
BFA, Cyanein, Decumbin

>  <Target> (1,654)
Antibiotics,Apoptosis related,ATPase,Autophagy,CRISPR/Cas9,Mitophagy

>  <Form> (1,654)
free base

>  <CAS> (1,654)
20350-15-6

>  <URL> (1,654)
http://selleckchem.com/products/brefeldin-a.html

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T0901317.cdx
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>  <Synonyms> (1,655)
N/A

>  <Target> (1,655)
Apoptosis related,FXR,Liver X Receptor,ROR

>  <Form> (1,655)
free base

>  <CAS> (1,655)
293754-55-9

>  <URL> (1,655)
http://selleckchem.com/products/t0901317.html

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>  <Formula> (1,656)
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>  <MolWeight> (1,656)
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>  <Cat> (1,656)
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>  <Name> (1,656)
GSK2334470

>  <Synonyms> (1,656)
N/A

>  <Target> (1,656)
PDPK1

>  <Form> (1,656)
free base

>  <CAS> (1,656)
1227911-45-6

>  <URL> (1,656)
http://selleckchem.com/products/gsk2334470.html

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>  <Formula> (1,657)
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>  <Name> (1,657)
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>  <Synonyms> (1,657)
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>  <Target> (1,657)
P-gp

>  <Form> (1,657)
free base

>  <CAS> (1,657)
895158-95-9

>  <URL> (1,657)
http://selleckchem.com/products/sc144.html

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M  END
>  <Mol_ID> (1,658)
2324

>  <Formula> (1,658)
C24H26N4O

>  <MolWeight> (1,658)
386.48944

>  <Cat> (1,658)
S7127

>  <Name> (1,658)
TIC10 Analogue

>  <Target> (1,658)
Akt

>  <Form> (1,658)
free base

>  <CAS> (1,658)
41276-02-2

>  <URL> (1,658)
http://selleckchem.com/products/tic10.html

$$$$
GSK525762 (I-BET-762).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,659)
2325

>  <Formula> (1,659)
C22H22ClN5O2

>  <MolWeight> (1,659)
423.89538

>  <Cat> (1,659)
S7189

>  <Name> (1,659)
Molibresib (I-BET-762)

>  <Synonyms> (1,659)
GSK525762, GSK525762A

>  <Target> (1,659)
Epigenetic Reader Domain

>  <Form> (1,659)
free base

>  <CAS> (1,659)
1260907-17-2

>  <URL> (1,659)
http://selleckchem.com/products/i-bet-762.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,660)
2326

>  <Formula> (1,660)
C16H10BrN3O2

>  <MolWeight> (1,660)
356.1735

>  <Cat> (1,660)
S7198

>  <Name> (1,660)
BIO

>  <Synonyms> (1,660)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime, 6-Bromoindirubin-3'-oxime, MLS 2052

>  <Target> (1,660)
Apoptosis related,CDK,GSK-3,JAK

>  <Form> (1,660)
free base

>  <CAS> (1,660)
667463-62-9

>  <URL> (1,660)
http://selleckchem.com/products/bio.html

$$$$
Thiamet G.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,661)
2327

>  <Formula> (1,661)
C9H16N2O4S

>  <MolWeight> (1,661)
248.29934

>  <Cat> (1,661)
S7213

>  <Name> (1,661)
Thiamet G

>  <Synonyms> (1,661)
N/A

>  <Target> (1,661)
OGA

>  <Form> (1,661)
free base

>  <CAS> (1,661)
1009816-48-1

>  <URL> (1,661)
http://selleckchem.com/products/thiamet-g.html

$$$$
OAC1.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,662)
2328

>  <Formula> (1,662)
C14H11N3O

>  <MolWeight> (1,662)
237.25664

>  <Cat> (1,662)
S7217

>  <Name> (1,662)
OAC1

>  <Synonyms> (1,662)
BAS 00287861

>  <Target> (1,662)
OCT

>  <Form> (1,662)
free base

>  <CAS> (1,662)
300586-90-7

>  <URL> (1,662)
http://selleckchem.com/products/oac1.html

$$$$
RepSox (E-616452, SJN 2511).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,663)
2329

>  <Formula> (1,663)
C17H13N5

>  <MolWeight> (1,663)
287.31862

>  <Cat> (1,663)
S7223

>  <Name> (1,663)
RepSox (E-616452)

>  <Synonyms> (1,663)
SJN 2511,ALK5 Inhibitor II

>  <Target> (1,663)
TGF-beta/Smad

>  <Form> (1,663)
free base

>  <CAS> (1,663)
446859-33-2

>  <URL> (1,663)
http://selleckchem.com/products/repsox.html

$$$$
RGFP966.cdx
csChFnd80/02212513432D

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M  END
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S7229

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RGFP966

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N/A

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HDAC

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free base

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1396841-57-8

>  <URL> (1,664)
http://selleckchem.com/products/rgfp966.html

$$$$
Ferrostatin-1 (Fer-1).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,665)
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C15H22N2O2

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S7243

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Ferrostatin-1 (Fer-1)

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N/A

>  <Target> (1,665)
Ferroptosis

>  <Form> (1,665)
free base

>  <CAS> (1,665)
347174-05-4

>  <URL> (1,665)
https://www.selleckchem.com/products/ferrostatin-1.html

$$$$
AZD2858.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,666)
2332

>  <Formula> (1,666)
C21H23N7O3S

>  <MolWeight> (1,666)
453.51742

>  <Cat> (1,666)
S7253

>  <Name> (1,666)
AZD2858

>  <Synonyms> (1,666)
N/A

>  <Target> (1,666)
GSK-3

>  <Form> (1,666)
free base

>  <CAS> (1,666)
486424-20-8

>  <URL> (1,666)
http://selleckchem.com/products/azd2858.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/02212513432D

 18 20  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,667)
2333

>  <Formula> (1,667)
C15H14O3

>  <MolWeight> (1,667)
242.26986

>  <Cat> (1,667)
S7261

>  <Name> (1,667)
Beta-Lapachone

>  <Synonyms> (1,667)
¦Â-Lapachone, ARQ-501

>  <Target> (1,667)
Topoisomerase

>  <Form> (1,667)
free base

>  <CAS> (1,667)
4707-32-8

>  <URL> (1,667)
http://selleckchem.com/products/beta-lapachone.html

$$$$
ZM39923 HCl.cdx
csChFnd80/02212513432D

 26 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,668)
2334

>  <Formula> (1,668)
C23H26ClNO

>  <MolWeight> (1,668)
367.91164

>  <Cat> (1,668)
S8004

>  <Name> (1,668)
ZM 39923 HCl

>  <Synonyms> (1,668)
N/A

>  <Target> (1,668)
JAK

>  <Form> (1,668)
HCl

>  <CAS> (1,668)
1021868-92-7

>  <URL> (1,668)
http://selleckchem.com/products/zm-39923-hcl.html

$$$$
SGC 0946.cdx
csChFnd80/02212513432D

 40 43  0  0  0  0  0  0  0  0999 V2000
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DOT1,Histone Methyltransferase

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free base

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1561178-17-3

>  <URL> (1,669)
http://selleckchem.com/products/sgc-0946.html

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Bisindolylmaleimide IX Mesylate

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PKC

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138489-18-6

>  <URL> (1,670)
http://selleckchem.com/products/ro-31-8220-mesylate.html

$$$$
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GPR

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free base

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802904-66-1

>  <URL> (1,671)
http://selleckchem.com/products/azd1981.html

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>  <Cat> (1,672)
S7018

>  <Name> (1,672)
CZC24832

>  <Synonyms> (1,672)
N/A

>  <Target> (1,672)
PI3K

>  <Form> (1,672)
free base

>  <CAS> (1,672)
1159824-67-5

>  <URL> (1,672)
http://selleckchem.com/products/czc24832.html

$$$$
SGI-1027.cdx
csChFnd80/02212513432D

 35 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 33 28  1  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,673)
2339

>  <Formula> (1,673)
C27H23N7O

>  <MolWeight> (1,673)
461.51782

>  <Cat> (1,673)
S7276

>  <Name> (1,673)
SGI-1027

>  <Synonyms> (1,673)
DNA Methyltransferase Inhibitor II

>  <Target> (1,673)
Apoptosis related,DNA Methyltransferase

>  <Form> (1,673)
free base

>  <CAS> (1,673)
1020149-73-8

>  <URL> (1,673)
http://selleckchem.com/products/sgi-1027.html

$$$$
SRPIN340.cdx
csChFnd80/02212513432D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.1876    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
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M  END
>  <Mol_ID> (1,674)
2340

>  <Formula> (1,674)
C18H18F3N3O

>  <MolWeight> (1,674)
349.3502296

>  <Cat> (1,674)
S7270

>  <Name> (1,674)
SRPIN340

>  <Synonyms> (1,674)
N/A

>  <Target> (1,674)
Serine/threonin kinase

>  <Form> (1,674)
free base

>  <CAS> (1,674)
218156-96-8

>  <URL> (1,674)
http://selleckchem.com/products/srpin340.html

$$$$
Golgicide A.cdx
csChFnd80/02212513432D

 23 26  0  0  0  0  0  0  0  0999 V2000
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    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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 12 22  1  1  0  0  0
 11 23  1  1  0  0  0
M  END
>  <Mol_ID> (1,675)
2341

>  <Formula> (1,675)
C17H14F2N2

>  <MolWeight> (1,675)
284.3032664

>  <Cat> (1,675)
S7266

>  <Name> (1,675)
Golgicide A

>  <Synonyms> (1,675)
N/A

>  <Target> (1,675)
ATPase

>  <Form> (1,675)
free base

>  <CAS> (1,675)
1139889-93-2

>  <URL> (1,675)
http://selleckchem.com/products/golgicide-a.html

$$$$
CO-1686(AVL-301).cdx
csChFnd80/02212513432D

 40 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,676)
2342

>  <Formula> (1,676)
C27H28F3N7O3

>  <MolWeight> (1,676)
555.5515296

>  <Cat> (1,676)
S7284

>  <Name> (1,676)
Rociletinib (CO-1686)

>  <Synonyms> (1,676)
AVL-301

>  <Target> (1,676)
EGFR

>  <Form> (1,676)
free base

>  <CAS> (1,676)
1374640-70-6

>  <URL> (1,676)
http://selleckchem.com/products/co-1686.html

$$$$
EHop-016.cdx
csChFnd80/02212513432D

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1333151-73-7

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1421919-75-6

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1221485-83-1

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C13H10N2

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S4303

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9-Aminoacridine

>  <Synonyms> (1,681)
Aminacrine

>  <Target> (1,681)
Anti-infection

>  <Form> (1,681)
free base

>  <CAS> (1,681)
90-45-9

>  <URL> (1,681)
http://www.selleckchem.com/products/9-aminoacridine.html

$$$$
bendroflumethiazide.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,682)
2351

>  <Formula> (1,682)
C15H14F3N3O4S2

>  <MolWeight> (1,682)
421.4145696

>  <Cat> (1,682)
S4387

>  <Name> (1,682)
Bendroflumethiazide

>  <Synonyms> (1,682)
Bendrofluazide

>  <Target> (1,682)
Others

>  <Form> (1,682)
sulfonamide 

>  <CAS> (1,682)
73-48-3

>  <URL> (1,682)
http://selleckchem.com/products/bendroflumethiazide.html

$$$$
benzthiazide.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,683)
2353

>  <Formula> (1,683)
C15H14ClN3O4S3

>  <MolWeight> (1,683)
431.93736

>  <Cat> (1,683)
S4308

>  <Name> (1,683)
Benzthiazide

>  <Synonyms> (1,683)
Benzothiazide

>  <Target> (1,683)
Others

>  <Form> (1,683)
Free Base

>  <CAS> (1,683)
91-33-8

>  <URL> (1,683)
http://www.selleckchem.com/products/benzthiazide.html

$$$$
cinoxacin.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,684)
2359

>  <Formula> (1,684)
C12H10N2O5

>  <MolWeight> (1,684)
262.2182

>  <Cat> (1,684)
S4361

>  <Name> (1,684)
Cinoxacin

>  <Synonyms> (1,684)
N/A

>  <Target> (1,684)
Bacterial

>  <Form> (1,684)
Free Base

>  <CAS> (1,684)
28657-80-9

>  <URL> (1,684)
http://selleckchem.com/products/cinoxacin.html

$$$$
clofoctol.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,685)
2360

>  <Formula> (1,685)
C21H26Cl2O

>  <MolWeight> (1,685)
365.33654

>  <Cat> (1,685)
S4394

>  <Name> (1,685)
Clofoctol

>  <Synonyms> (1,685)
N/A

>  <Target> (1,685)
Others

>  <Form> (1,685)
Free Base

>  <CAS> (1,685)
37693-01-9

>  <URL> (1,685)
http://www.selleckchem.com/products/clofoctol.html

$$$$
DicycloMine Hydrochloride.cdx
csChFnd80/02212513432D

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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,686)
2361

>  <Formula> (1,686)
C19H36ClNO2

>  <MolWeight> (1,686)
345.94764

>  <Cat> (1,686)
S4373

>  <Name> (1,686)
Dicyclomine HCl

>  <Synonyms> (1,686)
Dicycloverine HCl

>  <Target> (1,686)
Others

>  <Form> (1,686)
Hydrochloride

>  <CAS> (1,686)
67-92-5

>  <URL> (1,686)
http://www.selleckchem.com/products/dicyclomine-hcl.html

$$$$
glafenine hydrochloride.cdx
csChFnd80/02212513432D

 27 28  0  0  0  0  0  0  0  0999 V2000
    9.5661    9.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3641    8.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847    6.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6073    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8093    7.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7887    8.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6279    4.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8505    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0525    4.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0339    6.3420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   10.5045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4300    4.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4506    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6732    2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6938    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4918    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692    0.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486    2.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0302    2.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8324    2.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0097    4.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    2.0108    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4367    0.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    7.0299    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,687)
2365

>  <Formula> (1,687)
C19H18Cl2N2O4

>  <MolWeight> (1,687)
409.26322

>  <Cat> (1,687)
S4362

>  <Name> (1,687)
Glafenine HCl

>  <Synonyms> (1,687)
N/A

>  <Target> (1,687)
Others

>  <Form> (1,687)
hydrochloride

>  <CAS> (1,687)
65513-72-6

>  <URL> (1,687)
http://www.selleckchem.com/products/glafenine-hcl.html

$$$$
isoetharine mesylate.cdx
csChFnd80/02212513432D

 22 21  0  0  0  0  0  0  0  0999 V2000
    2.1000    7.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    7.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.6601    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    5.4477    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    7.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    5.4477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5960    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,688)
2367

>  <Formula> (1,688)
C14H25NO6S

>  <MolWeight> (1,688)
335.4164

>  <Cat> (1,688)
S4330

>  <Name> (1,688)
Isoetharine Mesylate

>  <Synonyms> (1,688)
N/A

>  <Target> (1,688)
Others

>  <Form> (1,688)
mesylate

>  <CAS> (1,688)
7279-75-6

>  <URL> (1,688)
http://www.selleckchem.com/products/isoetharine-mesylate.html

$$$$
isoxicam.cdx
csChFnd80/02212513432D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453    1.0698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565    1.7711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    3.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    3.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    5.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    3.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    3.1773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    5.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    3.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7647    3.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7015    4.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0041    5.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0906    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    1.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    0.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 17 20  1  0  0  0  0
  8 21  1  0  0  0  0
  7 22  2  0  0  0  0
  7 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,689)
2368

>  <Formula> (1,689)
C14H13N3O5S

>  <MolWeight> (1,689)
335.33512

>  <Cat> (1,689)
S4398

>  <Name> (1,689)
Isoxicam

>  <Synonyms> (1,689)
N/A

>  <Target> (1,689)
Others

>  <Form> (1,689)
Free Base

>  <CAS> (1,689)
34552-84-6

>  <URL> (1,689)
http://www.selleckchem.com/products/isoxicam.html

$$$$
mepenzolate bromide.cdx
csChFnd80/02212513432D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    2.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    0.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5543    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2690    0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2589    1.3753    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.8966    2.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5443    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9589    2.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2489    0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4507    1.5312    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 13  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,690)
2369

>  <Formula> (1,690)
C21H26BrNO3

>  <MolWeight> (1,690)
420.34004

>  <Cat> (1,690)
S4375

>  <Name> (1,690)
Mepenzolate Bromide

>  <Synonyms> (1,690)
N/A

>  <Target> (1,690)
Others

>  <Form> (1,690)
bromide

>  <CAS> (1,690)
76-90-4

>  <URL> (1,690)
http://www.selleckchem.com/products/mepenzolate-bromide.html

$$$$
mesoridazine besylate.cdx
csChFnd80/02212513432D

 36 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    6.2878    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6415    6.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2166    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
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   15.8973    4.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,691)
2371

>  <Formula> (1,691)
C27H32N2O4S3

>  <MolWeight> (1,691)
544.74898

>  <Cat> (1,691)
S4334

>  <Name> (1,691)
Mesoridazine Besylate

>  <Synonyms> (1,691)
N/A

>  <Target> (1,691)
Others

>  <Form> (1,691)
besylate

>  <CAS> (1,691)
32672-69-8

>  <URL> (1,691)
http://www.selleckchem.com/products/mesoridazine-besylate.html

$$$$
metaproterenol sulfate(orciprenaline sulfate).cdx
csChFnd80/02212513432D

 35 34  0  0  0  0  0  0  0  0999 V2000
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  9 10  1  0  0  0  0
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 23 24  2  0  0  0  0
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 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,692)
2372

>  <Formula> (1,692)
C22H36N2O10S

>  <MolWeight> (1,692)
520.59364

>  <Cat> (1,692)
S4335

>  <Name> (1,692)
Metaproterenol Sulfate

>  <Synonyms> (1,692)
Orciprenaline Sulfate

>  <Target> (1,692)
Others

>  <Form> (1,692)
sulfate

>  <CAS> (1,692)
5874-97-5

>  <URL> (1,692)
http://www.selleckchem.com/products/metaproterenol-sulfate.html

$$$$
metaraminol bitartrate.cdx
csChFnd80/02212513432D

 22 21  0  0  0  0  0  0  0  0999 V2000
    3.6458    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    8.4073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    7.7073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    9.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  8 11  1  1  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (1,693)
2373

>  <Formula> (1,693)
C13H19NO8

>  <MolWeight> (1,693)
317.29186

>  <Cat> (1,693)
S4336

>  <Name> (1,693)
Metaraminol Bitartrate

>  <Synonyms> (1,693)
Metaradrine Bitartrate

>  <Target> (1,693)
Others

>  <Form> (1,693)
bitartrate

>  <CAS> (1,693)
33402-03-8

>  <URL> (1,693)
http://www.selleckchem.com/products/metaraminol-bitartrate.html

$$$$
meticrane.cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,694)
2374

>  <Formula> (1,694)
C10H13NO4S2

>  <MolWeight> (1,694)
275.34452

>  <Cat> (1,694)
S4339

>  <Name> (1,694)
Meticrane

>  <Synonyms> (1,694)
N/A

>  <Target> (1,694)
Chloride Channel,Sodium Channel

>  <Form> (1,694)
Free Base

>  <CAS> (1,694)
1084-65-7

>  <URL> (1,694)
http://www.selleckchem.com/products/meticrane.html

$$$$
nialamide.cdx
csChFnd80/02212513432D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0042    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2536    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8783    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8783    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,695)
2376

>  <Formula> (1,695)
C16H18N4O2

>  <MolWeight> (1,695)
298.33972

>  <Cat> (1,695)
S4342

>  <Name> (1,695)
Nialamide

>  <Synonyms> (1,695)
N/A

>  <Target> (1,695)
MAO

>  <Form> (1,695)
Free Base

>  <CAS> (1,695)
51-12-7

>  <URL> (1,695)
http://www.selleckchem.com/products/nialamide.html

$$$$
nifenazone.cdx
csChFnd80/02212513432D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.9350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    5.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    5.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    6.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164    7.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2082    8.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7169    3.9773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2365    6.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1045    3.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9825    4.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8502    1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4191    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6380    1.1313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0649    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,696)
2377

>  <Formula> (1,696)
C17H16N4O2

>  <MolWeight> (1,696)
308.33454

>  <Cat> (1,696)
S4401

>  <Name> (1,696)
Nifenazone

>  <Synonyms> (1,696)
N/A

>  <Target> (1,696)
Others

>  <Form> (1,696)
Free Base

>  <CAS> (1,696)
2139-47-1

>  <URL> (1,696)
http://www.selleckchem.com/products/nifenazone.html

$$$$
pasiniazid.cdx
csChFnd80/02212513432D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6083    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6083    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6083    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0331    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,697)
2379

>  <Formula> (1,697)
C13H14N4O4

>  <MolWeight> (1,697)
290.27466

>  <Cat> (1,697)
S4404

>  <Name> (1,697)
Pasiniazid

>  <Synonyms> (1,697)
Paraniazide,Pasiniazide

>  <Target> (1,697)
Bacterial

>  <Form> (1,697)
Isonicotinic

>  <CAS> (1,697)
2066-89-9

>  <URL> (1,697)
http://www.selleckchem.com/products/pasiniazid.html

$$$$
pentoxifylline.cdx
csChFnd80/02212513432D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440    1.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8698    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440    3.9414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4767    5.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,698)
2380

>  <Formula> (1,698)
C13H18N4O3

>  <MolWeight> (1,698)
278.30702

>  <Cat> (1,698)
S4345

>  <Name> (1,698)
Pentoxifylline

>  <Synonyms> (1,698)
N/A

>  <Target> (1,698)
PDE

>  <Form> (1,698)
Free Base

>  <CAS> (1,698)
6493-05-6

>  <URL> (1,698)
http://www.selleckchem.com/products/pentoxifylline.html

$$$$
pimozide.cdx
csChFnd80/02212513432D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    2.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    3.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    4.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    5.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    5.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393    4.9683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927    6.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    6.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    7.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2477    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    2.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6711    2.8505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6692    4.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4592    4.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8794    2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0835    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6982    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1293    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9237    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7372    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7355    6.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5302    7.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3105    6.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
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 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 21 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 21  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,699)
2382

>  <Formula> (1,699)
C28H29F2N3O

>  <MolWeight> (1,699)
461.5461664

>  <Cat> (1,699)
S4358

>  <Name> (1,699)
Pimozide

>  <Synonyms> (1,699)
Orap, R6238

>  <Target> (1,699)
5-HT Receptor,Adrenergic Receptor,Dopamine Receptor,STAT

>  <Form> (1,699)
Free Base

>  <CAS> (1,699)
2062-78-4

>  <URL> (1,699)
http://www.selleckchem.com/products/pimozide.html

$$$$
proadifen hydrochloride .cdx
csChFnd80/02212513432D

 27 27  0  0  0  0  0  0  0  0999 V2000
    5.6871    7.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870    5.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    5.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    8.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870    8.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    3.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8803    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  3 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,700)
2383

>  <Formula> (1,700)
C23H32ClNO2

>  <MolWeight> (1,700)
389.95868

>  <Cat> (1,700)
S4381

>  <Name> (1,700)
Proadifen HCl

>  <Synonyms> (1,700)
SKF 525-A HCl

>  <Target> (1,700)
CYP450

>  <Form> (1,700)
hydrochloride

>  <CAS> (1,700)
62-68-0

>  <URL> (1,700)
http://www.selleckchem.com/products/proadifen-hcl.html

$$$$
procodazole.cdx
csChFnd80/02212513432D

 14 15  0  0  0  0  0  0  0  0999 V2000
    6.9572    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843    0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9215    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2945    1.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123    2.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891    3.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942    2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856    0.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    2.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460    3.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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M  END
>  <Mol_ID> (1,701)
2384

>  <Formula> (1,701)
C10H10N2O2

>  <MolWeight> (1,701)
190.1986

>  <Cat> (1,701)
S4408

>  <Name> (1,701)
Procodazole

>  <Synonyms> (1,701)
Propazol, 2-Benzimidazolepropionic acid, 3-(1H-benzimidazole-2) propanoic acid

>  <Target> (1,701)
Antiviral,Bacterial

>  <Form> (1,701)
Free Base

>  <CAS> (1,701)
23249-97-0

>  <URL> (1,701)
http://www.selleckchem.com/products/procodazole.html

$$$$
terfenadine.cdx
csChFnd80/02212513432D

 35 38  0  0  0  0  0  0  0  0999 V2000
    3.5000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 24  1  0  0  0  0
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 32 33  2  0  0  0  0
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 34 35  2  0  0  0  0
 35 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,702)
2389

>  <Formula> (1,702)
C32H41NO2

>  <MolWeight> (1,702)
471.67344

>  <Cat> (1,702)
S4353

>  <Name> (1,702)
Terfenadine

>  <Synonyms> (1,702)
N/A

>  <Target> (1,702)
Calcium Channel,Caspase,Histamine Receptor,NCX,Potassium Channel

>  <Form> (1,702)
Free Base

>  <CAS> (1,702)
50679-08-8

>  <URL> (1,702)
http://www.selleckchem.com/products/terfenadine.html

$$$$
Thioridazine hydrochloride.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,703)
2390

>  <Formula> (1,703)
C21H27ClN2S2

>  <MolWeight> (1,703)
407.03548

>  <Cat> (1,703)
S5563

>  <Name> (1,703)
Thioridazine hydrochloride

>  <Synonyms> (1,703)
Aldazine, Mellaril

>  <Target> (1,703)
5-HT Receptor

>  <Form> (1,703)
hydrochloride

>  <CAS> (1,703)
130-61-0

>  <URL> (1,703)
http://selleckchem.com/products/thioridazine-hydrochloride.html

$$$$
BMS-833923 (XL139).cdx
csChFnd80/02212513432D

 36 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,704)
2391

>  <Formula> (1,704)
C30H27N5O

>  <MolWeight> (1,704)
473.56828

>  <Cat> (1,704)
S7138

>  <Name> (1,704)
BMS-833923

>  <Synonyms> (1,704)
XL139

>  <Target> (1,704)
Hedgehog/Smoothened

>  <Form> (1,704)
free base

>  <CAS> (1,704)
1059734-66-5

>  <URL> (1,704)
http://selleckchem.com/products/bms-833923.html

$$$$
IOWH 032.cdx
csChFnd80/02212513432D

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>  <Formula> (1,705)
C22H15Br2N3O4

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545.1802

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S7329

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IOWH032

>  <Synonyms> (1,705)
N/A

>  <Target> (1,705)
CFTR

>  <Form> (1,705)
free base

>  <CAS> (1,705)
1191252-49-9

>  <URL> (1,705)
http://selleckchem.com/products/iowh032.html

$$$$
RVX-208(RVX-000222).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,706)
2393

>  <Formula> (1,706)
C20H22N2O5

>  <MolWeight> (1,706)
370.39908

>  <Cat> (1,706)
S7295

>  <Name> (1,706)
Apabetalone (RVX-208)

>  <Synonyms> (1,706)
RVX-000222

>  <Target> (1,706)
Epigenetic Reader Domain

>  <Form> (1,706)
free base

>  <CAS> (1,706)
1044870-39-4

>  <URL> (1,706)
http://selleckchem.com/products/rvx-208.html

$$$$
XL019.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,707)
2394

>  <Formula> (1,707)
C25H28N6O2

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>  <Cat> (1,707)
S7036

>  <Name> (1,707)
XL019

>  <Synonyms> (1,707)
N/A

>  <Target> (1,707)
JAK

>  <Form> (1,707)
free base

>  <CAS> (1,707)
945755-56-6

>  <URL> (1,707)
http://selleckchem.com/products/xl019.html

$$$$
trimipramine maleate.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,708)
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>  <Formula> (1,708)
C24H30N2O4

>  <MolWeight> (1,708)
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>  <Cat> (1,708)
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>  <Name> (1,708)
Trimipramine Maleate

>  <Synonyms> (1,708)
N/A

>  <Target> (1,708)
Others

>  <Form> (1,708)
maleate

>  <CAS> (1,708)
521-78-8

>  <URL> (1,708)
http://www.selleckchem.com/products/trimipramine-maleate.html

$$$$
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>  <Mol_ID> (1,709)
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>  <Name> (1,709)
CFTRinh-172

>  <Synonyms> (1,709)
CFTR inhibitor 172

>  <Target> (1,709)
CFTR

>  <Form> (1,709)
free base

>  <CAS> (1,709)
307510-92-5

>  <URL> (1,709)
http://selleckchem.com/products/cftrinh-172.html

$$$$
SSR128129E (SSR).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,710)
2397

>  <Formula> (1,710)
C18H15N2NaO4

>  <MolWeight> (1,710)
346.31247

>  <Cat> (1,710)
S7167

>  <Name> (1,710)
SSR128129E

>  <Synonyms> (1,710)
SSR

>  <Target> (1,710)
FGFR

>  <Form> (1,710)
free base

>  <CAS> (1,710)
848318-25-2

>  <URL> (1,710)
http://selleckchem.com/products/ssr128129e.html

$$$$
Tasisulam (LY573636).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,711)
2399

>  <Formula> (1,711)
C11H6BrCl2NO3S2

>  <MolWeight> (1,711)
415.11024

>  <Cat> (1,711)
S7326

>  <Name> (1,711)
Tasisulam

>  <Synonyms> (1,711)
LY573636

>  <Target> (1,711)
Caspase

>  <Form> (1,711)
free base

>  <CAS> (1,711)
519055-62-0

>  <URL> (1,711)
http://selleckchem.com/products/tasisulam.html

$$$$
UNC1999.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,712)
2400

>  <Formula> (1,712)
C33H43N7O2

>  <MolWeight> (1,712)
569.74022

>  <Cat> (1,712)
S7165

>  <Name> (1,712)
UNC1999

>  <Synonyms> (1,712)
N/A

>  <Target> (1,712)
Apoptosis related,Autophagy,EZH1/2,Histone Methyltransferase

>  <Form> (1,712)
free base

>  <CAS> (1,712)
1431612-23-5

>  <URL> (1,712)
http://selleckchem.com/products/unc1999.html

$$$$
GSK2606414.cdx
csChFnd80/02212513432D

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 30 32  1  0  0  0  0
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M  END
>  <Mol_ID> (1,713)
2401

>  <Formula> (1,713)
C24H20F3N5O

>  <MolWeight> (1,713)
451.4437096

>  <Cat> (1,713)
S7307

>  <Name> (1,713)
GSK2606414

>  <Synonyms> (1,713)
N/A

>  <Target> (1,713)
Apoptosis related,Autophagy,PERK

>  <Form> (1,713)
free base

>  <CAS> (1,713)
1337531-36-8

>  <URL> (1,713)
http://selleckchem.com/products/gsk2606414.html

$$$$
JIB04 (NSC693627).cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,714)
2402

>  <Formula> (1,714)
C17H13ClN4

>  <MolWeight> (1,714)
308.76492

>  <Cat> (1,714)
S7281

>  <Name> (1,714)
JIB-04

>  <Synonyms> (1,714)
NSC 693627

>  <Target> (1,714)
Apoptosis related,Histone Demethylase,JMJD

>  <Form> (1,714)
free base

>  <CAS> (1,714)
199596-05-9

>  <URL> (1,714)
http://selleckchem.com/products/jib-04.html

$$$$
ZCL 278.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,715)
2403

>  <Formula> (1,715)
C21H19BrClN5O4S2

>  <MolWeight> (1,715)
584.89366

>  <Cat> (1,715)
S7293

>  <Name> (1,715)
ZCL278

>  <Synonyms> (1,715)
N/A

>  <Target> (1,715)
Rho

>  <Form> (1,715)
free base

>  <CAS> (1,715)
587841-73-4

>  <URL> (1,715)
http://selleckchem.com/products/zcl278.html

$$$$
AVL-292.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,716)
2404

>  <Formula> (1,716)
C22H22FN5O3

>  <MolWeight> (1,716)
423.4401832

>  <Cat> (1,716)
S7173

>  <Name> (1,716)
Spebrutinib (CC-292)

>  <Synonyms> (1,716)
AVL-292

>  <Target> (1,716)
BTK

>  <Form> (1,716)
free base

>  <CAS> (1,716)
1202757-89-8

>  <URL> (1,716)
http://selleckchem.com/products/avl-292.html

$$$$
Mdivi-1.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,717)
2405

>  <Formula> (1,717)
C15H10Cl2N2O2S

>  <MolWeight> (1,717)
353.2231

>  <Cat> (1,717)
S7162

>  <Name> (1,717)
Mdivi-1

>  <Synonyms> (1,717)
Mitochondrial division inhibitor 1

>  <Target> (1,717)
Apoptosis related,Dynamin,Mitophagy

>  <Form> (1,717)
free base

>  <CAS> (1,717)
338967-87-6

>  <URL> (1,717)
http://selleckchem.com/products/mdivi-1.html

$$$$
AZ191.cdx
csChFnd80/02212513432D

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DYRK

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free base

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1594092-37-1

>  <URL> (1,718)
http://selleckchem.com/products/az191.html

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MM-102.cdx
csChFnd80/02212513432D

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>  <Formula> (1,719)
C35H49F2N7O4

>  <MolWeight> (1,719)
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>  <Cat> (1,719)
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>  <Name> (1,719)
MM-102

>  <Synonyms> (1,719)
HMTase Inhibitor IX

>  <Target> (1,719)
Histone Methyltransferase,MLL

>  <Form> (1,719)
free base

>  <CAS> (1,719)
1417329-24-8

>  <URL> (1,719)
http://selleckchem.com/products/mm-102.html

$$$$
JSH-23.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,720)
2409

>  <Formula> (1,720)
C16H20N2

>  <MolWeight> (1,720)
240.3434

>  <Cat> (1,720)
S7351

>  <Name> (1,720)
JSH-23

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N/A

>  <Target> (1,720)
NF-¦ÊB

>  <Form> (1,720)
free base

>  <CAS> (1,720)
749886-87-1

>  <URL> (1,720)
http://selleckchem.com/products/jsh-23.html

$$$$
Sorafenib.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,721)
2410

>  <Formula> (1,721)
C21H16ClF3N4O3

>  <MolWeight> (1,721)
464.8249496

>  <Cat> (1,721)
S7397

>  <Name> (1,721)
Sorafenib (BAY 43-9006)

>  <Synonyms> (1,721)
NSC-724772,BAY 43-9006

>  <Target> (1,721)
Apoptosis related,Autophagy,Ferroptosis,FLT3,PDGFR,Raf,VEGFR

>  <Form> (1,721)
Free Base

>  <CAS> (1,721)
284461-73-0

>  <URL> (1,721)
http://selleckchem.com/products/sorafenib.html

$$$$
RG2833 (RGFP109).cdx
csChFnd80/02212513432D

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HDAC

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free base

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1215493-56-3

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>  <CAS> (1,723)
939791-41-0

>  <URL> (1,723)
http://selleckchem.com/products/pf-562271-hcl.html

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NAMPT

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free base

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894187-61-2

>  <URL> (1,724)
http://selleckchem.com/products/stf-118804.html

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300801-52-9

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Caffeic Acid Phenethyl Ester

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NF-¦ÊB

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free base

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104594-70-9

>  <URL> (1,730)
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csChFnd80/02212513432D

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1243244-14-5

>  <URL> (1,731)
http://selleckchem.com/products/lgk-974.html

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AZ20.cdx
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1233339-22-4

>  <URL> (1,732)
http://selleckchem.com/products/az20.html

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1202759-32-7

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M  END
>  <Mol_ID> (1,734)
2425

>  <Formula> (1,734)
C25H20N4O2S2

>  <MolWeight> (1,734)
472.5819

>  <Cat> (1,734)
S7301

>  <Name> (1,734)
IWP-L6

>  <Synonyms> (1,734)
Porcn Inhibitor III

>  <Target> (1,734)
PORCN

>  <Form> (1,734)
free base

>  <CAS> (1,734)
1427782-89-5

>  <URL> (1,734)
http://selleckchem.com/products/iwp-l6.html

$$$$
SGC-CBP30.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,735)
2426

>  <Formula> (1,735)
C28H33ClN4O3

>  <MolWeight> (1,735)
509.03962

>  <Cat> (1,735)
S7256

>  <Name> (1,735)
SGC-CBP30

>  <Synonyms> (1,735)
N/A

>  <Target> (1,735)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (1,735)
free base

>  <CAS> (1,735)
1613695-14-9

>  <URL> (1,735)
http://selleckchem.com/products/sgc-cbp30.html

$$$$
VE-822.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,736)
2427

>  <Formula> (1,736)
C24H25N5O3S

>  <MolWeight> (1,736)
463.552

>  <Cat> (1,736)
S7102

>  <Name> (1,736)
Berzosertib (VE-822)

>  <Synonyms> (1,736)
VX970, M6620

>  <Target> (1,736)
ATM/ATR

>  <Form> (1,736)
free base

>  <CAS> (1,736)
1232416-25-9

>  <URL> (1,736)
http://selleckchem.com/products/ve-822.html

$$$$
LM-3228 AR-A014418.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,737)
2428

>  <Formula> (1,737)
C12H12N4O4S

>  <MolWeight> (1,737)
308.31308

>  <Cat> (1,737)
S7435

>  <Name> (1,737)
AR-A014418

>  <Synonyms> (1,737)
GSK-3¦Â Inhibitor VIII

>  <Target> (1,737)
GSK-3

>  <Form> (1,737)
free base

>  <CAS> (1,737)
487021-52-3

>  <URL> (1,737)
http://selleckchem.com/products/A014418.html

$$$$
LM-3151 K 02288.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,738)
2429

>  <Formula> (1,738)
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352.3838

>  <Cat> (1,738)
S7359

>  <Name> (1,738)
K02288

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N/A

>  <Target> (1,738)
TGF-beta/Smad

>  <Form> (1,738)
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>  <CAS> (1,738)
1431985-92-0

>  <URL> (1,738)
http://selleckchem.com/products/k02288.html

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>  <URL> (1,740)
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49671-76-3

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M  END
>  <Mol_ID> (1,743)
2435

>  <Formula> (1,743)
C25H30N2O5

>  <MolWeight> (1,743)
438.5161

>  <Cat> (1,743)
S7399

>  <Name> (1,743)
FLI-06

>  <Synonyms> (1,743)
N/A

>  <Target> (1,743)
Notch

>  <Form> (1,743)
free base

>  <CAS> (1,743)
313967-18-9

>  <URL> (1,743)
http://selleckchem.com/products/fli-06.html

$$$$
LEE011-2.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,744)
2436

>  <Formula> (1,744)
C23H30N8O

>  <MolWeight> (1,744)
434.5373

>  <Cat> (1,744)
S7440

>  <Name> (1,744)
Ribociclib (LEE011)

>  <Synonyms> (1,744)
N/A

>  <Target> (1,744)
CDK

>  <Form> (1,744)
free base

>  <CAS> (1,744)
1211441-98-3

>  <URL> (1,744)
http://selleckchem.com/products/lee011.html

$$$$
LM-3229 ME 0328.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,745)
2439

>  <Formula> (1,745)
C19H19N3O2

>  <MolWeight> (1,745)
321.37306

>  <Cat> (1,745)
S7438

>  <Name> (1,745)
ME0328

>  <Synonyms> (1,745)
N/A

>  <Target> (1,745)
PARP

>  <Form> (1,745)
free base

>  <CAS> (1,745)
1445251-22-8

>  <URL> (1,745)
http://selleckchem.com/products/me0328.html

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,746)
2440

>  <Formula> (1,746)
C17H30N2O5

>  <MolWeight> (1,746)
342.4305

>  <Cat> (1,746)
S7393

>  <Name> (1,746)
Aloxistatin (E64d)

>  <Synonyms> (1,746)
E-64d

>  <Target> (1,746)
COVID-19,Cysteine Protease

>  <Form> (1,746)
free base

>  <CAS> (1,746)
88321-09-9

>  <URL> (1,746)
http://selleckchem.com/products/Aloxistatin.html

$$$$
BTB06584.cdx
csChFnd80/02212513432D

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M  END
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CK-636

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CK-0944636

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Actin,Microtubule Associated

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free base

>  <CAS> (1,752)
442632-72-6

>  <URL> (1,752)
http://selleckchem.com/products/ck-636.html

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csChFnd80/02212513432D

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463.2082

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S7437

>  <Name> (1,753)
Sal003

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N/A

>  <Target> (1,753)
eIF,PERK,phosphatase

>  <Form> (1,753)
free base

>  <CAS> (1,753)
1164470-53-4

>  <URL> (1,753)
http://selleckchem.com/products/sal003.html

$$$$
LM-3264 Triapine.cdx
csChFnd80/02212513432D

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Triapine

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3-AP

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DNA/RNA Synthesis,RNR

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free base

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200933-27-3

>  <URL> (1,754)
http://selleckchem.com/products/triapine.html

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UNC669.cdx
csChFnd80/02212513432D

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UNC669

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>  <Target> (1,755)
Epigenetic Reader Domain

>  <Form> (1,755)
free base

>  <CAS> (1,755)
1314241-44-5

>  <URL> (1,755)
http://selleckchem.com/products/unc669.html

$$$$
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csChFnd80/02212513432D

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DNA/RNA Synthesis

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free base

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6960-45-8

>  <URL> (1,756)
http://selleckchem.com/products/crt0044876.html

$$$$
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1225451-84-2

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676596-65-9

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free base

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708219-39-0

>  <URL> (1,760)
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HDAC

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free base

>  <CAS> (1,763)
1403783-31-2

>  <URL> (1,763)
http://selleckchem.com/products/nexturastat-a.html

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1432660-47-3

>  <URL> (1,764)
http://selleckchem.com/products/agi-6780.html

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free base

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252017-04-2

>  <URL> (1,765)
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1285702-20-6

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TGF-beta/Smad

>  <Form> (1,767)
free base

>  <CAS> (1,767)
1062368-49-3

>  <URL> (1,767)
http://selleckchem.com/products/ml347.html

$$$$
VER-49009.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,768)
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>  <Formula> (1,768)
C19H18ClN3O4

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387.81692

>  <Cat> (1,768)
S7458

>  <Name> (1,768)
VER-49009

>  <Synonyms> (1,768)
CCT0129397

>  <Target> (1,768)
HSP (HSP90)

>  <Form> (1,768)
free base

>  <CAS> (1,768)
940289-57-6

>  <URL> (1,768)
http://selleckchem.com/products/ver-49009.html

$$$$
GS-9973.cdx
csChFnd80/02212513432D

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>  <Formula> (1,769)
C23H21N7O

>  <MolWeight> (1,769)
411.45914

>  <Cat> (1,769)
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>  <Name> (1,769)
Entospletinib (GS-9973)

>  <Synonyms> (1,769)
N/A

>  <Target> (1,769)
Syk

>  <Form> (1,769)
free base

>  <CAS> (1,769)
1229208-44-9

>  <URL> (1,769)
http://selleckchem.com/products/gs-9973.html

$$$$
K-Ras(G12C) inhibitor 6.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,770)
2465

>  <Formula> (1,770)
C17H22Cl2N2O3S

>  <MolWeight> (1,770)
405.33918

>  <Cat> (1,770)
S7333

>  <Name> (1,770)
K-Ras(G12C) inhibitor 6

>  <Synonyms> (1,770)
N/A

>  <Target> (1,770)
Ras

>  <Form> (1,770)
free base

>  <CAS> (1,770)
2060530-16-5

>  <URL> (1,770)
http://selleckchem.com/products/k-ras-g12c-inhibitor-6.html

$$$$
DMH1.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,771)
2466

>  <Formula> (1,771)
C24H20N4O

>  <MolWeight> (1,771)
380.4418

>  <Cat> (1,771)
S7146

>  <Name> (1,771)
DMH1

>  <Synonyms> (1,771)
N/A

>  <Target> (1,771)
Autophagy,TGF-beta/Smad

>  <Form> (1,771)
free base

>  <CAS> (1,771)
1206711-16-1

>  <URL> (1,771)
http://selleckchem.com/products/dmh1.html

$$$$
LDN-212854.cdx
csChFnd80/02212513432D

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    8.4702    6.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
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  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,772)
2467

>  <Formula> (1,772)
C25H22N6

>  <MolWeight> (1,772)
406.48238

>  <Cat> (1,772)
S7147

>  <Name> (1,772)
LDN-212854

>  <Synonyms> (1,772)
BMP Inhibitor III

>  <Target> (1,772)
TGF-beta/Smad

>  <Form> (1,772)
free base

>  <CAS> (1,772)
1432597-26-6

>  <URL> (1,772)
http://selleckchem.com/products/ldn-212854.html

$$$$
LB 42708.cdx
csChFnd80/02212513432D

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    5.8764    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5137    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3909    6.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    8.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1374    9.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2138    5.5942    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 23 17  1  0  0  0  0
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 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,773)
2468

>  <Formula> (1,773)
C30H27BrN4O2

>  <MolWeight> (1,773)
555.46498

>  <Cat> (1,773)
S7467

>  <Name> (1,773)
LB42708

>  <Synonyms> (1,773)
N/A

>  <Target> (1,773)
FTase,Transferase

>  <Form> (1,773)
free base

>  <CAS> (1,773)
226929-39-1

>  <URL> (1,773)
http://selleckchem.com/products/lb42708.html

$$$$
CGP 57380.cdx
csChFnd80/02212513432D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    3.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    4.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    5.0284    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,774)
2469

>  <Formula> (1,774)
C11H9FN6

>  <MolWeight> (1,774)
244.2277632

>  <Cat> (1,774)
S7421

>  <Name> (1,774)
CGP 57380

>  <Synonyms> (1,774)
N/A

>  <Target> (1,774)
Apoptosis related,MNK,Wnt/beta-catenin

>  <Form> (1,774)
free base

>  <CAS> (1,774)
522629-08-9

>  <URL> (1,774)
http://selleckchem.com/products/cgp57380.html

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/02212513432D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.8438    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4259    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2133    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688    2.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2133    0.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4810    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
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M  END
>  <Mol_ID> (1,775)
2470

>  <Formula> (1,775)
C15H26N2O5

>  <MolWeight> (1,775)
314.37734

>  <Cat> (1,775)
S7392

>  <Name> (1,775)
Loxistatin Acid (E-64C)

>  <Synonyms> (1,775)
NSC 694279, EP 475

>  <Target> (1,775)
COVID-19,Cysteine Protease

>  <Form> (1,775)
free base

>  <CAS> (1,775)
76684-89-4

>  <URL> (1,775)
http://selleckchem.com/products/loxistatin-acid-e-64c.html

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/02212513432D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,776)
2471

>  <Formula> (1,776)
C6H9NO5

>  <MolWeight> (1,776)
175.13936

>  <Cat> (1,776)
S7483

>  <Name> (1,776)
DMOG

>  <Synonyms> (1,776)
Dimethyloxalylglycine

>  <Target> (1,776)
Autophagy,HIF,Hydroxylase

>  <Form> (1,776)
free base

>  <CAS> (1,776)
89464-63-1

>  <URL> (1,776)
http://selleckchem.com/products/dmog.html

$$$$
NMS-E973.cdx
csChFnd80/02212513432D

 33 36  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (1,777)
C22H22N4O7

>  <MolWeight> (1,777)
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>  <Cat> (1,777)
S7282

>  <Name> (1,777)
NMS-E973

>  <Synonyms> (1,777)
N/A

>  <Target> (1,777)
HSP (HSP90)

>  <Form> (1,777)
free base

>  <CAS> (1,777)
1253584-84-7

>  <URL> (1,777)
http://selleckchem.com/products/nms-e973.html

$$$$
OG-L002.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,778)
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>  <Formula> (1,778)
C15H15NO

>  <MolWeight> (1,778)
225.2857

>  <Cat> (1,778)
S7237

>  <Name> (1,778)
OG-L002

>  <Synonyms> (1,778)
N/A

>  <Target> (1,778)
Histone Demethylase,LSD1

>  <Form> (1,778)
free base

>  <CAS> (1,778)
1357302-64-7

>  <URL> (1,778)
http://selleckchem.com/products/og-l002.html

$$$$
C646.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,779)
2475

>  <Formula> (1,779)
C24H19N3O6

>  <MolWeight> (1,779)
445.42416

>  <Cat> (1,779)
S7152

>  <Name> (1,779)
C646

>  <Synonyms> (1,779)
N/A

>  <Target> (1,779)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (1,779)
free base

>  <CAS> (1,779)
328968-36-1

>  <URL> (1,779)
http://selleckchem.com/products/c646.html

$$$$
UNC1215.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,780)
2476

>  <Formula> (1,780)
C32H43N5O2

>  <MolWeight> (1,780)
529.71612

>  <Cat> (1,780)
S7088

>  <Name> (1,780)
UNC1215

>  <Synonyms> (1,780)
N/A

>  <Target> (1,780)
Epigenetic Reader Domain

>  <Form> (1,780)
free base

>  <CAS> (1,780)
1415800-43-9

>  <URL> (1,780)
http://selleckchem.com/products/nuc1215.html

$$$$
LM-3093 AZD9291.cdx
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M  END
>  <Mol_ID> (1,796)
2496

>  <Formula> (1,796)
C24H20F3N5O4S

>  <MolWeight> (1,796)
531.5069096

>  <Cat> (1,796)
S7218

>  <Name> (1,796)
Alvelestat (AZD9668)

>  <Synonyms> (1,796)
Avelestat

>  <Target> (1,796)
Serine Protease

>  <Form> (1,796)
free base

>  <CAS> (1,796)
848141-11-7

>  <URL> (1,796)
http://selleckchem.com/products/avelestat-azd9668.html

$$$$
Darapladib.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,797)
2497

>  <Formula> (1,797)
C36H38F4N4O2S

>  <MolWeight> (1,797)
666.7711328

>  <Cat> (1,797)
S7520

>  <Name> (1,797)
Darapladib (SB-480848)

>  <Synonyms> (1,797)
N/A

>  <Target> (1,797)
Phospholipase (e.g. PLA)

>  <Form> (1,797)
free base

>  <CAS> (1,797)
356057-34-6

>  <URL> (1,797)
http://selleckchem.com/products/darapladib-sb-480848.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,798)
2499

>  <Formula> (1,798)
C27H32ClNO4S

>  <MolWeight> (1,798)
502.06528

>  <Cat> (1,798)
S7177

>  <Name> (1,798)
PF-543 hydrochloride

>  <Synonyms> (1,798)
N/A

>  <Target> (1,798)
Apoptosis related,Autophagy,SPHK

>  <Form> (1,798)
hydrochloride

>  <CAS> (1,798)
1706522-79-3

>  <URL> (1,798)
http://selleckchem.com/products/pf-543.html

$$$$
AZD1208.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,799)
2500

>  <Formula> (1,799)
C21H21N3O2S

>  <MolWeight> (1,799)
379.47534

>  <Cat> (1,799)
S7104

>  <Name> (1,799)
AZD1208

>  <Synonyms> (1,799)
N/A

>  <Target> (1,799)
Apoptosis related,Autophagy,Pim

>  <Form> (1,799)
free base

>  <CAS> (1,799)
1204144-28-4

>  <URL> (1,799)
http://selleckchem.com/products/azd-1208.html

$$$$
INH1.cdx
csChFnd80/02212513432D

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   10.2099    5.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9975    3.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 10 11  2  0  0  0  0
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 13  8  1  0  0  0  0
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 11 15  1  0  0  0  0
  1 16  1  0  0  0  0
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 16 18  2  0  0  0  0
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 22 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,800)
2501

>  <Formula> (1,800)
C18H16N2OS

>  <MolWeight> (1,800)
308.39744

>  <Cat> (1,800)
S7493

>  <Name> (1,800)
INH1

>  <Synonyms> (1,800)
IBT 13131

>  <Target> (1,800)
Microtubule Associated

>  <Form> (1,800)
free base

>  <CAS> (1,800)
313553-47-8

>  <URL> (1,800)
http://selleckchem.com/products/inh1.html

$$$$
PTC-209 HBr.cdx
csChFnd80/02212513432D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4220    4.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8355    3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6363    5.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    5.3847    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    5.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    1.1946    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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    7.2575    3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0644    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8735    1.6136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5239    5.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5020    2.8100    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,801)
2502

>  <Formula> (1,801)
C17H14Br3N5OS

>  <MolWeight> (1,801)
576.10296

>  <Cat> (1,801)
S7539

>  <Name> (1,801)
PTC-209 HBr

>  <Synonyms> (1,801)
N/A

>  <Target> (1,801)
BMI-1

>  <Form> (1,801)
free base

>  <CAS> (1,801)
1217022-63-3

>  <URL> (1,801)
http://selleckchem.com/products/ptc-209-hbr.html

$$$$
CX-6258 HCl .cdx
csChFnd80/02212513432D

 34 37  0  0  0  0  0  0  0  0999 V2000
    5.5195    3.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9444    3.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3071    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9379    4.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0886    2.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1730    0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4358    3.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2803    8.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0823    7.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,802)
2503

>  <Formula> (1,802)
C26H25Cl2N3O3

>  <MolWeight> (1,802)
498.401

>  <Cat> (1,802)
S7041

>  <Name> (1,802)
CX-6258 HCl

>  <Synonyms> (1,802)
N/A

>  <Target> (1,802)
Pim

>  <Form> (1,802)
Hydrochloride

>  <CAS> (1,802)
1353859-00-3

>  <URL> (1,802)
http://selleckchem.com/products/CX-6258.html

$$$$
EHT 1864.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,803)
2504

>  <Formula> (1,803)
C25H29Cl2F3N2O4S

>  <MolWeight> (1,803)
581.4749696

>  <Cat> (1,803)
S7482

>  <Name> (1,803)
EHT 1864 2HCl

>  <Synonyms> (1,803)
N/A

>  <Target> (1,803)
Rho

>  <Form> (1,803)
dihydrochloride

>  <CAS> (1,803)
754240-09-0

>  <URL> (1,803)
http://selleckchem.com/products/eht-1864.html

$$$$
LDC000067.cdx
csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
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1073485-20-7

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FPH2 (BRD-9424).cdx
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free base

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957485-64-2

>  <URL> (1,805)
http://selleckchem.com/products/fph2-brd-9424.html

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XMD8-92.cdx
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1234480-50-2

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INH6.cdx
csChFnd80/02212513432D

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1001753-24-7

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M  END
>  <Mol_ID> (1,808)
2511

>  <Formula> (1,808)
C34H37N5O4

>  <MolWeight> (1,808)
579.68868

>  <Cat> (1,808)
S7051

>  <Name> (1,808)
CGI1746

>  <Synonyms> (1,808)
N/A

>  <Target> (1,808)
BTK

>  <Form> (1,808)
free base

>  <CAS> (1,808)
910232-84-7

>  <URL> (1,808)
http://selleckchem.com/products/cgi1746.html

$$$$
PI-1840.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,809)
2512

>  <Formula> (1,809)
C22H26N4O3

>  <MolWeight> (1,809)
394.46684

>  <Cat> (1,809)
S7462

>  <Name> (1,809)
PI-1840

>  <Synonyms> (1,809)
N/A

>  <Target> (1,809)
Proteasome

>  <Form> (1,809)
free base

>  <CAS> (1,809)
1401223-22-0

>  <URL> (1,809)
http://selleckchem.com/products/pi-1840.html

$$$$
AEBSF hydrochloride .cdx
csChFnd80/02212513432D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  7 12  2  0  0  0  0
  7 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,810)
2514

>  <Formula> (1,810)
C8H11ClFNO2S

>  <MolWeight> (1,810)
239.6948432

>  <Cat> (1,810)
S7378

>  <Name> (1,810)
AEBSF HCl

>  <Synonyms> (1,810)
N/A

>  <Target> (1,810)
Serine Protease

>  <Form> (1,810)
Hydrochloride

>  <CAS> (1,810)
30827-99-7

>  <URL> (1,810)
http://selleckchem.com/products/aebsf-hcl.html

$$$$
MALT1 inhibitor.cdx
csChFnd80/02212513432D

 29 31  0  0  0  0  0  0  0  0999 V2000
    5.9558    3.1249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,811)
2515

>  <Formula> (1,811)
C19H17Cl3N4O3

>  <MolWeight> (1,811)
455.72228

>  <Cat> (1,811)
S7429

>  <Name> (1,811)
MI-2 (MALT1 inhibitor)

>  <Synonyms> (1,811)
N/A

>  <Target> (1,811)
MALT

>  <Form> (1,811)
free base

>  <CAS> (1,811)
1047953-91-2

>  <URL> (1,811)
http://selleckchem.com/products/mi-2-malt1-inhibitor.html

$$$$
TAPI-1.cdx
csChFnd80/02212513432D

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 36  2  0  0  0  0
M  END
>  <Mol_ID> (1,812)
2516

>  <Formula> (1,812)
C26H37N5O5

>  <MolWeight> (1,812)
499.60248

>  <Cat> (1,812)
S7434

>  <Name> (1,812)
TAPI-1

>  <Synonyms> (1,812)
N/A

>  <Target> (1,812)
Immunology & Inflammation related,MMP

>  <Form> (1,812)
free base

>  <CAS> (1,812)
171235-71-5

>  <URL> (1,812)
http://selleckchem.com/products/tapi-1.html

$$$$
PF-3758309.cdx
csChFnd80/02212513432D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    4.5792    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    5.6094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6714    5.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3399    5.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  1  7  1  0  0  0  0
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  6 10  1  0  0  0  0
  4 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 16 12  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 27  1  0  0  0  0
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 33 28  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,813)
2517

>  <Formula> (1,813)
C25H30N8OS

>  <MolWeight> (1,813)
490.6237

>  <Cat> (1,813)
S7094

>  <Name> (1,813)
PF-3758309

>  <Synonyms> (1,813)
PF-03758309

>  <Target> (1,813)
Apoptosis related,PAK

>  <Form> (1,813)
free base

>  <CAS> (1,813)
898044-15-0

>  <URL> (1,813)
http://selleckchem.com/products/pf-3758309.html

$$$$
CPI203 .cdx
csChFnd80/02212513432D

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    1.9184    4.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 10  1  0  0  0  0
  6 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
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  8 24  1  6  0  0  0
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 25 26  2  0  0  0  0
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M  END
>  <Mol_ID> (1,814)
2518

>  <Formula> (1,814)
C19H18ClN5OS

>  <MolWeight> (1,814)
399.89712

>  <Cat> (1,814)
S7304

>  <Name> (1,814)
CPI-203

>  <Synonyms> (1,814)
N/A

>  <Target> (1,814)
Epigenetic Reader Domain

>  <Form> (1,814)
free base

>  <CAS> (1,814)
1446144-04-2

>  <URL> (1,814)
http://selleckchem.com/products/cpi-203.html

$$$$
FH535.cdx
csChFnd80/02212513432D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
  9 21  2  0  0  0  0
  9 22  2  0  0  0  0
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M  END
>  <Mol_ID> (1,815)
2519

>  <Formula> (1,815)
C13H10Cl2N2O4S

>  <MolWeight> (1,815)
361.2005

>  <Cat> (1,815)
S7484

>  <Name> (1,815)
FH535

>  <Synonyms> (1,815)
N/A

>  <Target> (1,815)
PPAR,Wnt/beta-catenin

>  <Form> (1,815)
free base

>  <CAS> (1,815)
108409-83-2

>  <URL> (1,815)
http://selleckchem.com/products/fh535.html

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/02212513432D

 32 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
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 14  9  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 18 26  2  0  0  0  0
 20 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  2  0  0  0  0
A   32
1/2H2SO4
M  END
>  <Mol_ID> (1,816)
2520

>  <Formula> (1,816)
C20H38N6O4R

>  <MolWeight> (1,816)
426.55352

>  <Cat> (1,816)
S7380

>  <Name> (1,816)
Leupeptin Hemisulfate

>  <Synonyms> (1,816)
N/A

>  <Target> (1,816)
Cathepsin B,Cysteine Protease,Serine Protease

>  <Form> (1,816)
sulfate

>  <CAS> (1,816)
103476-89-7

>  <URL> (1,816)
http://selleckchem.com/products/leupeptin-hemisulfate.html

$$$$
Puromycin dihydrochloride.cdx
csChFnd80/02212513432D

 36 37  0  0  0  0  0  0  0  0999 V2000
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   29.2368    8.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4513    9.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9062    6.6314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0824    7.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Name> (1,817)
Puromycin (CL13900) 2HCl

>  <Synonyms> (1,817)
N/A

>  <Target> (1,817)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Selection Antibiotics for Transfected Cell

>  <Form> (1,817)
Dihydrochloride

>  <CAS> (1,817)
58-58-2

>  <URL> (1,817)
http://selleckchem.com/products/Puromycin-2HCl.html

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>  <Formula> (1,818)
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>  <MolWeight> (1,818)
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>  <Cat> (1,818)
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>  <Name> (1,818)
TMP269

>  <Synonyms> (1,818)
N/A

>  <Target> (1,818)
HDAC

>  <Form> (1,818)
free base

>  <CAS> (1,818)
1314890-29-3

>  <URL> (1,818)
http://selleckchem.com/products/tmp269.html

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>  <Mol_ID> (1,819)
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>  <Formula> (1,819)
C18H18N4O3S2

>  <MolWeight> (1,819)
402.49052

>  <Cat> (1,819)
S7546

>  <Name> (1,819)
Pritelivir (BAY 57-1293)

>  <Synonyms> (1,819)
AIC316

>  <Target> (1,819)
DNA/RNA Synthesis,HSV

>  <Form> (1,819)
free base

>  <CAS> (1,819)
348086-71-5

>  <URL> (1,819)
http://selleckchem.com/products/bay-57-1293.html

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>  <Formula> (1,820)
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>  <MolWeight> (1,820)
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>  <Cat> (1,820)
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>  <Name> (1,820)
FR 180204

>  <Synonyms> (1,820)
N/A

>  <Target> (1,820)
ERK

>  <Form> (1,820)
free base

>  <CAS> (1,820)
865362-74-9

>  <URL> (1,820)
http://selleckchem.com/products/fr180204.html

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MG149

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Tip60 HAT inhibitor

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Histone Acetyltransferase

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free base

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1243583-85-8

>  <URL> (1,821)
http://selleckchem.com/products/mg149.html

$$$$
HJC0350.cdx
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HJC0350

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N/A

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cAMP

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free base

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885434-70-8

>  <URL> (1,822)
http://selleckchem.com/products/hjc0350.html

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HO-3867

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N/A

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Apoptosis related,STAT

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free base

>  <CAS> (1,823)
1172133-28-6

>  <URL> (1,823)
http://selleckchem.com/products/ho-3867.html

$$$$
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1351761-44-8

>  <URL> (1,824)
http://selleckchem.com/products/gne-7915.html

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   10.9119    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,825)
2529

>  <Formula> (1,825)
C34H63N5O9

>  <MolWeight> (1,825)
685.89212

>  <Cat> (1,825)
S7381

>  <Name> (1,825)
Pepstatin A

>  <Synonyms> (1,825)
Pepstatin

>  <Target> (1,825)
Autophagy,Cysteine Protease,HIV Protease

>  <Form> (1,825)
free base

>  <CAS> (1,825)
26305-03-3

>  <URL> (1,825)
http://selleckchem.com/products/pepstatin-a.html

$$$$
PD173955 .cdx
csChFnd80/02212513432D

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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,826)
2530

>  <Formula> (1,826)
C21H18Cl2N4OS

>  <MolWeight> (1,826)
445.36482

>  <Cat> (1,826)
S7269

>  <Name> (1,826)
PD173955

>  <Synonyms> (1,826)
N/A

>  <Target> (1,826)
Bcr-Abl

>  <Form> (1,826)
free base

>  <CAS> (1,826)
260415-63-2

>  <URL> (1,826)
http://selleckchem.com/products/pd173955.html

$$$$
BAY 87-2243.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,827)
2531

>  <Formula> (1,827)
C26H26F3N7O2

>  <MolWeight> (1,827)
525.5255496

>  <Cat> (1,827)
S7309

>  <Name> (1,827)
BAY 87-2243

>  <Synonyms> (1,827)
N/A

>  <Target> (1,827)
Ferroptosis,HIF,Mitochondrial Metabolism,ROS

>  <Form> (1,827)
Free Base

>  <CAS> (1,827)
1227158-85-1

>  <URL> (1,827)
http://selleckchem.com/products/bay-87-2243.html

$$$$
SB-3CT.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,828)
2532

>  <Formula> (1,828)
C15H14O3S2

>  <MolWeight> (1,828)
306.39986

>  <Cat> (1,828)
S7430

>  <Name> (1,828)
SB-3CT

>  <Synonyms> (1,828)
N/A

>  <Target> (1,828)
MMP

>  <Form> (1,828)
free base

>  <CAS> (1,828)
292605-14-2

>  <URL> (1,828)
http://selleckchem.com/products/sb-3ct.html

$$$$
K-Ras(G12C) inhibitor 9.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,829)
2533

>  <Formula> (1,829)
C16H21ClIN3O4S

>  <MolWeight> (1,829)
513.77811

>  <Cat> (1,829)
S7332

>  <Name> (1,829)
K-Ras(G12C) inhibitor 9

>  <Synonyms> (1,829)
N/A

>  <Target> (1,829)
Ras

>  <Form> (1,829)
free base

>  <CAS> (1,829)
1469337-91-4

>  <URL> (1,829)
http://selleckchem.com/products/k-ras-g12c-inhibitor9.html

$$$$
SH-4-54.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,830)
2534

>  <Formula> (1,830)
C29H27F5N2O5S

>  <MolWeight> (1,830)
610.592096

>  <Cat> (1,830)
S7337

>  <Name> (1,830)
SH-4-54

>  <Synonyms> (1,830)
N/A

>  <Target> (1,830)
STAT

>  <Form> (1,830)
free base

>  <CAS> (1,830)
1456632-40-8

>  <URL> (1,830)
http://selleckchem.com/products/sh-4-54.html

$$$$
Zotarolimus.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,831)
2535

>  <Formula> (1,831)
C52H79N5O12

>  <MolWeight> (1,831)
966.20996

>  <Cat> (1,831)
S7091

>  <Name> (1,831)
Zotarolimus (ABT-578)

>  <Synonyms> (1,831)
A 179578

>  <Target> (1,831)
FKBP,mTOR

>  <Form> (1,831)
free base

>  <CAS> (1,831)
221877-54-9

>  <URL> (1,831)
http://selleckchem.com/products/zotarolimus-abt-578.html

$$$$
PD 151746 .cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,832)
2536

>  <Formula> (1,832)
C11H8FNO2S

>  <MolWeight> (1,832)
237.2501232

>  <Cat> (1,832)
S7424

>  <Name> (1,832)
PD 151746

>  <Synonyms> (1,832)
N/A

>  <Target> (1,832)
Cysteine Protease

>  <Form> (1,832)
free base

>  <CAS> (1,832)
179461-52-0

>  <URL> (1,832)
http://selleckchem.com/products/pd-151746.html

$$$$
WH-4-023.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,833)
2538

>  <Formula> (1,833)
C32H36N6O4

>  <MolWeight> (1,833)
568.66604

>  <Cat> (1,833)
S7565

>  <Name> (1,833)
WH-4-023

>  <Synonyms> (1,833)
KIN001-112, KIN112, Dual LCK/SRC inhibitor

>  <Target> (1,833)
SIK,Src

>  <Form> (1,833)
free base

>  <CAS> (1,833)
837422-57-8

>  <URL> (1,833)
http://selleckchem.com/products/wh-4-023.html

$$$$
Phosphoramidon disodium salt.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,834)
2540

>  <Formula> (1,834)
C23H34N3Na2O10P

>  <MolWeight> (1,834)
589.483461

>  <Cat> (1,834)
S7382

>  <Name> (1,834)
Phosphoramidon Disodium Salt

>  <Synonyms> (1,834)
N/A

>  <Target> (1,834)
RAAS

>  <Form> (1,834)
Disodium Salt

>  <CAS> (1,834)
164204-38-0

>  <URL> (1,834)
http://selleckchem.com/products/phosphoramidon-disodium-salt.html

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,835)
2541

>  <Formula> (1,835)
C19H17NO3

>  <MolWeight> (1,835)
307.34318

>  <Cat> (1,835)
S7310

>  <Name> (1,835)
SF1670

>  <Synonyms> (1,835)
N/A

>  <Target> (1,835)
PTEN

>  <Form> (1,835)
free base

>  <CAS> (1,835)
345630-40-2

>  <URL> (1,835)
http://selleckchem.com/products/sf1670.html

$$$$
IM-12.cdx
csChFnd80/02212513432D

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 10  6  2  0  0  0  0
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M  END
>  <Mol_ID> (1,836)
2542

>  <Formula> (1,836)
C22H20FN3O2

>  <MolWeight> (1,836)
377.4115032

>  <Cat> (1,836)
S7566

>  <Name> (1,836)
IM-12

>  <Synonyms> (1,836)
N/A

>  <Target> (1,836)
GSK-3

>  <Form> (1,836)
free base

>  <CAS> (1,836)
1129669-05-1

>  <URL> (1,836)
http://selleckchem.com/products/im-12.html

$$$$
deltarasin.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,837)
2543

>  <Formula> (1,837)
C40H37N5O

>  <MolWeight> (1,837)
603.75468

>  <Cat> (1,837)
S7224

>  <Name> (1,837)
Deltarasin

>  <Synonyms> (1,837)
N/A

>  <Target> (1,837)
PDE,Ras

>  <Form> (1,837)
free base

>  <CAS> (1,837)
1440898-61-2

>  <URL> (1,837)
http://selleckchem.com/products/deltarasin.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,838)
2544

>  <Formula> (1,838)
C20H18FN5O2

>  <MolWeight> (1,838)
379.3876232

>  <Cat> (1,838)
S7097

>  <Name> (1,838)
HSP990 (NVP-HSP990)

>  <Synonyms> (1,838)
N/A

>  <Target> (1,838)
Apoptosis related,HSP (HSP90)

>  <Form> (1,838)
free base

>  <CAS> (1,838)
934343-74-5

>  <URL> (1,838)
http://selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,839)
2545

>  <Formula> (1,839)
C15H22N2O3

>  <MolWeight> (1,839)
278.34678

>  <Cat> (1,839)
S7595

>  <Name> (1,839)
Santacruzamate A (CAY10683)

>  <Synonyms> (1,839)
N/A

>  <Target> (1,839)
HDAC

>  <Form> (1,839)
free base

>  <CAS> (1,839)
1477949-42-0

>  <URL> (1,839)
http://selleckchem.com/products/santacruzamate-a-cay10683.html

$$$$
6H05.cdx
csChFnd80/02212513432D

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Ras

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free base

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2061344-88-3

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http://selleckchem.com/products/6h05.html

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>  <Formula> (1,841)
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>  <Synonyms> (1,841)
PCM-075, NMS1286937

>  <Target> (1,841)
Apoptosis related,PLK

>  <Form> (1,841)
free base

>  <CAS> (1,841)
1034616-18-6

>  <URL> (1,841)
http://selleckchem.com/products/nms-p937-nms1286937.html

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N/A

>  <Target> (1,842)
Kinesin

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free base

>  <CAS> (1,842)
1095253-39-6

>  <URL> (1,842)
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INCB14943

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IDO/TDO

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free base

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914471-09-3

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M  END
>  <Mol_ID> (1,844)
2552

>  <Formula> (1,844)
C17H20ClF4N7O

>  <MolWeight> (1,844)
449.8336128

>  <Cat> (1,844)
S7368

>  <Name> (1,844)
GNE-9605

>  <Synonyms> (1,844)
N/A

>  <Target> (1,844)
LRRK2

>  <Form> (1,844)
free base

>  <CAS> (1,844)
1536200-31-3

>  <URL> (1,844)
http://selleckchem.com/products/gne-9605.html

$$$$
filgotinib.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,845)
2553

>  <Formula> (1,845)
C21H23N5O3S

>  <MolWeight> (1,845)
425.50402

>  <Cat> (1,845)
S7605

>  <Name> (1,845)
Filgotinib (GLPG0634)

>  <Synonyms> (1,845)
N/A

>  <Target> (1,845)
JAK

>  <Form> (1,845)
free base

>  <CAS> (1,845)
1206161-97-8

>  <URL> (1,845)
http://selleckchem.com/products/filgotinib.html

$$$$
Z-DEVD-FMK.cdx
csChFnd80/02212513432D

 47 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,846)
2554

>  <Formula> (1,846)
C31H42FN3O12

>  <MolWeight> (1,846)
667.6764832

>  <Cat> (1,846)
S7312

>  <Name> (1,846)
Z-DEVD-FMK

>  <Synonyms> (1,846)
Caspase-3 Inhibitor

>  <Target> (1,846)
Caspase

>  <Form> (1,846)
free base

>  <CAS> (1,846)
210344-95-9

>  <URL> (1,846)
http://selleckchem.com/products/z-devd-fmk.html

$$$$
PFI-3.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,847)
2555

>  <Formula> (1,847)
C19H19N3O2

>  <MolWeight> (1,847)
321.37306

>  <Cat> (1,847)
S7315

>  <Name> (1,847)
PFI-3

>  <Synonyms> (1,847)
N/A

>  <Target> (1,847)
Epigenetic Reader Domain

>  <Form> (1,847)
free base

>  <CAS> (1,847)
1819363-80-8

>  <URL> (1,847)
http://selleckchem.com/products/pfi-3.html

$$$$
LCL161.cdx
csChFnd80/02212513432D

 35 38  0  0  0  0  0  0  0  0999 V2000
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    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    4.7694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0571    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3360    6.7083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1897    8.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203    8.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1203    7.1792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2301    9.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5616    8.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9390   10.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8527    7.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1841    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2245    7.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9335    9.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6020    9.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5560    7.3069    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 26 29  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  1  1  0  0  0
M  END
>  <Mol_ID> (1,848)
2558

>  <Formula> (1,848)
C26H33FN4O3S

>  <MolWeight> (1,848)
500.6286232

>  <Cat> (1,848)
S7009

>  <Name> (1,848)
LCL161

>  <Synonyms> (1,848)
N/A

>  <Target> (1,848)
IAP,Mitochondrial Metabolism

>  <Form> (1,848)
free base

>  <CAS> (1,848)
1005342-46-0

>  <URL> (1,848)
http://selleckchem.com/products/lcl161.html

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/02212513432D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,849)
2559

>  <Formula> (1,849)
C15H17ClIN3O3

>  <MolWeight> (1,849)
449.67125

>  <Cat> (1,849)
S7331

>  <Name> (1,849)
K-Ras(G12C) inhibitor 12

>  <Synonyms> (1,849)
N/A

>  <Target> (1,849)
Ras

>  <Form> (1,849)
free base

>  <CAS> (1,849)
1469337-95-8

>  <URL> (1,849)
http://selleckchem.com/products/k-ras-g12c-inhibitor-12.html

$$$$
Tasquinimod .cdx
csChFnd80/02212513432D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,850)
2560

>  <Formula> (1,850)
C20H17F3N2O4

>  <MolWeight> (1,850)
406.3551896

>  <Cat> (1,850)
S7617

>  <Name> (1,850)
Tasquinimod

>  <Synonyms> (1,850)
ABR-215050

>  <Target> (1,850)
HDAC

>  <Form> (1,850)
free base

>  <CAS> (1,850)
254964-60-8

>  <URL> (1,850)
http://selleckchem.com/products/tasquinimod.html

$$$$
Anacardic Acid.cdx
csChFnd80/02212513432D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,851)
2562

>  <Formula> (1,851)
C22H36O3

>  <MolWeight> (1,851)
348.51944

>  <Cat> (1,851)
S7582

>  <Name> (1,851)
Anacardic Acid

>  <Synonyms> (1,851)
6-pentadecylsalicylic Acid

>  <Target> (1,851)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (1,851)
free base

>  <CAS> (1,851)
16611-84-0

>  <URL> (1,851)
http://selleckchem.com/products/anacardic-acid.html

$$$$
GNF5837.cdx
csChFnd80/02212513432D

 39 43  0  0  0  0  0  0  0  0999 V2000
    9.6702    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702    3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    5.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4652    4.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4652    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6776    2.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8901    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8901    4.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6776    5.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3075    5.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3075    2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2216    2.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0445    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2216    5.1668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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GNF-5837

>  <Synonyms> (1,852)
N/A

>  <Target> (1,852)
Trk receptor

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free base

>  <CAS> (1,852)
1033769-28-6

>  <URL> (1,852)
http://selleckchem.com/products/gnf-5837.html

$$$$
WS6 .cdx
csChFnd80/02212513432D

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2565

>  <Formula> (1,853)
C29H31F3N6O3

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568.5900496

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S7442

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WS6

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N/A

>  <Target> (1,853)
I¦ÊB/IKK

>  <Form> (1,853)
free base

>  <CAS> (1,853)
1421227-53-3

>  <URL> (1,853)
http://selleckchem.com/products/ws6.html

$$$$
MG 101.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,854)
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>  <Formula> (1,854)
C20H37N3O4

>  <MolWeight> (1,854)
383.52548

>  <Cat> (1,854)
S7386

>  <Name> (1,854)
MG-101 (ALLN)

>  <Synonyms> (1,854)
Calpain inhibitor-1, Ac-LLnL-CHO

>  <Target> (1,854)
Cysteine Protease

>  <Form> (1,854)
Oxalate

>  <CAS> (1,854)
110044-82-1

>  <URL> (1,854)
http://selleckchem.com/products/mg-101-alln.html

$$$$
Splitomicin.cdx
csChFnd80/02212513432D

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2567

>  <Formula> (1,855)
C13H10O2

>  <MolWeight> (1,855)
198.2173

>  <Cat> (1,855)
S7593

>  <Name> (1,855)
Splitomicin

>  <Synonyms> (1,855)
N/A

>  <Target> (1,855)
HDAC

>  <Form> (1,855)
free base

>  <CAS> (1,855)
5690-03-9

>  <URL> (1,855)
http://selleckchem.com/products/splitomicin.html

$$$$
LY2874455.cdx
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M  END
>  <Mol_ID> (1,856)
2568

>  <Formula> (1,856)
C21H19Cl2N5O2

>  <MolWeight> (1,856)
444.31386

>  <Cat> (1,856)
S7057

>  <Name> (1,856)
LY2874455

>  <Synonyms> (1,856)
N/A

>  <Target> (1,856)
FGFR,VEGFR

>  <Form> (1,856)
free base

>  <CAS> (1,856)
1254473-64-7

>  <URL> (1,856)
http://selleckchem.com/products/ly2874455.html

$$$$
URMC-099.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,857)
2569

>  <Formula> (1,857)
C27H27N5

>  <MolWeight> (1,857)
421.53678

>  <Cat> (1,857)
S7343

>  <Name> (1,857)
URMC-099

>  <Synonyms> (1,857)
N/A

>  <Target> (1,857)
Autophagy,Bcr-Abl,LRRK2,Mixed Lineage Kinase

>  <Form> (1,857)
free base

>  <CAS> (1,857)
1229582-33-5

>  <URL> (1,857)
http://selleckchem.com/products/urmc-099.html

$$$$
UMI-77 .cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,858)
2570

>  <Formula> (1,858)
C18H14BrNO5S2

>  <MolWeight> (1,858)
468.34146

>  <Cat> (1,858)
S7531

>  <Name> (1,858)
UMI-77

>  <Synonyms> (1,858)
N/A

>  <Target> (1,858)
Bcl-2

>  <Form> (1,858)
free base

>  <CAS> (1,858)
518303-20-3

>  <URL> (1,858)
http://selleckchem.com/products/umi-77.html

$$$$
PFI-2.cdx
csChFnd80/02212513432D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,859)
2571

>  <Formula> (1,859)
C23H25F4N3O3S

>  <MolWeight> (1,859)
499.5215128

>  <Cat> (1,859)
S7294

>  <Name> (1,859)
PFI-2 HCl

>  <Synonyms> (1,859)
N/A

>  <Target> (1,859)
Histone Methyltransferase,SETD

>  <Form> (1,859)
Hydrochloride

>  <CAS> (1,859)
1627607-87-7

>  <URL> (1,859)
http://selleckchem.com/products/pfi-2.html

$$$$
MI-3.cdx
csChFnd80/02212513432D

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MI-3 (Menin-MLL Inhibitor)

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Histone Methyltransferase,MLL

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free base

>  <CAS> (1,860)
1271738-59-0

>  <URL> (1,860)
http://selleckchem.com/products/mi-3-menin-mll-inhibitor.html

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>  <Formula> (1,861)
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>  <Name> (1,861)
GSK650394

>  <Synonyms> (1,861)
N/A

>  <Target> (1,861)
SGK

>  <Form> (1,861)
free base

>  <CAS> (1,861)
890842-28-1

>  <URL> (1,861)
http://selleckchem.com/products/gsk650394.html

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FLT3

>  <Form> (1,862)
free base

>  <CAS> (1,862)
1457983-28-6

>  <URL> (1,862)
http://selleckchem.com/products/g-749.html

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1352608-82-2

>  <URL> (1,863)
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>  <Formula> (1,869)
C28H30F3N7O3

>  <MolWeight> (1,869)
569.5781096

>  <Cat> (1,869)
S7441

>  <Name> (1,869)
WS3

>  <Synonyms> (1,869)
N/A

>  <Target> (1,869)
I¦ÊB/IKK

>  <Form> (1,869)
free base

>  <CAS> (1,869)
1421227-52-2

>  <URL> (1,869)
http://selleckchem.com/products/ws3.html

$$$$
Cerdulatinib (PRT-062070).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,870)
2586

>  <Formula> (1,870)
C20H28ClN7O3S

>  <MolWeight> (1,870)
481.99942

>  <Cat> (1,870)
S7634

>  <Name> (1,870)
Cerdulatinib (PRT062070) hydrochloride

>  <Synonyms> (1,870)
PRT2070 hydrochloride

>  <Target> (1,870)
JAK,Syk

>  <Form> (1,870)
hydrochloride

>  <CAS> (1,870)
1369761-01-2

>  <URL> (1,870)
http://selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

$$$$
CID755673.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,871)
2587

>  <Formula> (1,871)
C12H11NO3

>  <MolWeight> (1,871)
217.22064

>  <Cat> (1,871)
S7188

>  <Name> (1,871)
CID755673

>  <Synonyms> (1,871)
N/A

>  <Target> (1,871)
CaMK,PKD

>  <Form> (1,871)
free base

>  <CAS> (1,871)
521937-07-5

>  <URL> (1,871)
http://selleckchem.com/products/cid755673.html

$$$$
Obeticholic acid.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,872)
2588

>  <Formula> (1,872)
C26H44O4

>  <MolWeight> (1,872)
420.62516

>  <Cat> (1,872)
S7660

>  <Name> (1,872)
Obeticholic Acid

>  <Synonyms> (1,872)
INT-747, 6-ECDCA, 6-Ethylchenodeoxycholic acid

>  <Target> (1,872)
Autophagy,FXR

>  <Form> (1,872)
free base

>  <CAS> (1,872)
459789-99-2

>  <URL> (1,872)
http://selleckchem.com/products/obeticholic-acid.html

$$$$
SB225002.cdx
csChFnd80/02212513432D

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  4  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,873)
2590

>  <Formula> (1,873)
C13H10BrN3O4

>  <MolWeight> (1,873)
352.1402

>  <Cat> (1,873)
S7651

>  <Name> (1,873)
SB225002

>  <Synonyms> (1,873)
N/A

>  <Target> (1,873)
CXCR

>  <Form> (1,873)
free base

>  <CAS> (1,873)
182498-32-4

>  <URL> (1,873)
http://selleckchem.com/products/sb225002.html

$$$$
MI-2 (Menin-MLL inhibitor).cdx
csChFnd80/02212513432D

 25 28  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
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  8  9  1  0  0  0  0
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 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 21 24  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,874)
2591

>  <Formula> (1,874)
C18H25N5S2

>  <MolWeight> (1,874)
375.5546

>  <Cat> (1,874)
S7618

>  <Name> (1,874)
MI-2 (Menin-MLL Inhibitor)

>  <Synonyms> (1,874)
N/A

>  <Target> (1,874)
Histone Methyltransferase,MLL

>  <Form> (1,874)
free base

>  <CAS> (1,874)
1271738-62-5

>  <URL> (1,874)
http://selleckchem.com/products/mi-2-menin-mll-inhibitor.html

$$$$
3469-LCZ696.cdx
csChFnd80/02212513432D

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    2.4333    8.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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A   66
5/2H2O
M  END
>  <Mol_ID> (1,875)
2592

>  <Formula> (1,875)
C48H58N6Na3O8R+3

>  <MolWeight> (1,875)
915.97883

>  <Cat> (1,875)
S7678

>  <Name> (1,875)
Sacubitril/valsartan (LCZ696)

>  <Synonyms> (1,875)
Sacubitril, Valsartan

>  <Target> (1,875)
Angiotensin Receptor,Apoptosis related,Neprilysin

>  <Form> (1,875)
Sodium salt hydrate

>  <CAS> (1,875)
936623-90-4

>  <URL> (1,875)
http://selleckchem.com/products/lcz696.html

$$$$
DTP3.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,876)
2594

>  <Formula> (1,876)
C26H35N7O5

>  <MolWeight> (1,876)
525.6

>  <Cat> (1,876)
S7637

>  <Name> (1,876)
DTP3

>  <Synonyms> (1,876)
N/A

>  <Target> (1,876)
DNA/RNA Synthesis,JNK,NF-¦ÊB

>  <Form> (1,876)
free base

>  <CAS> (1,876)
1809784-29-9

>  <URL> (1,876)
http://selleckchem.com/products/dtp3.html

$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,877)
2595

>  <Formula> (1,877)
C49H54F2N8O6

>  <MolWeight> (1,877)
888.9998664

>  <Cat> (1,877)
S7579

>  <Name> (1,877)
Ledipasvir (GS5885)

>  <Synonyms> (1,877)
N/A

>  <Target> (1,877)
COVID-19,HCV Protease

>  <Form> (1,877)
free base

>  <CAS> (1,877)
1256388-51-8

>  <URL> (1,877)
http://selleckchem.com/products/ledipasvir-gs5885.html

$$$$
KPT-335.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,878)
2596

>  <Formula> (1,878)
C18H12F6N6O

>  <MolWeight> (1,878)
442.3178992

>  <Cat> (1,878)
S7707

>  <Name> (1,878)
Verdinexor (KPT-335)

>  <Synonyms> (1,878)
ATG-527

>  <Target> (1,878)
CRM1

>  <Form> (1,878)
free base

>  <CAS> (1,878)
1392136-43-4

>  <URL> (1,878)
http://selleckchem.com/products/verdinexor-kpt-335.html

$$$$
SP2509.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,879)
2598

>  <Formula> (1,879)
C19H20ClN3O5S

>  <MolWeight> (1,879)
437.8972

>  <Cat> (1,879)
S7680

>  <Name> (1,879)
SP2509

>  <Synonyms> (1,879)
HCI-2509

>  <Target> (1,879)
Apoptosis related,Autophagy,Histone Demethylase,LSD1

>  <Form> (1,879)
free base

>  <CAS> (1,879)
1423715-09-6

>  <URL> (1,879)
http://selleckchem.com/products/sp2509.html

$$$$
GSK1324726A (I-BET726).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,880)
2599

>  <Formula> (1,880)
C25H23ClN2O3

>  <MolWeight> (1,880)
434.91472

>  <Cat> (1,880)
S7620

>  <Name> (1,880)
GSK1324726A (I-BET726)

>  <Synonyms> (1,880)
N/A

>  <Target> (1,880)
Epigenetic Reader Domain

>  <Form> (1,880)
free base

>  <CAS> (1,880)
1300031-52-0

>  <URL> (1,880)
http://selleckchem.com/products/gsk1324726a-i-bet726.html

$$$$
Lomitapide mesylate.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,881)
2600

>  <Formula> (1,881)
C40H41F6N3O5S

>  <MolWeight> (1,881)
789.8260592

>  <Cat> (1,881)
S7633

>  <Name> (1,881)
Lomitapide Mesylate

>  <Synonyms> (1,881)
AEGR-733 Mesylate,BMS-2138 Mesylate

>  <Target> (1,881)
MTP

>  <Form> (1,881)
Mesylate

>  <CAS> (1,881)
202914-84-9

>  <URL> (1,881)
http://selleckchem.com/products/lomitapide-mesylate.html

$$$$
ML141.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,882)
2602

>  <Formula> (1,882)
C22H21N3O3S

>  <MolWeight> (1,882)
407.48544

>  <Cat> (1,882)
S7686

>  <Name> (1,882)
ML141

>  <Synonyms> (1,882)
CID-2950007

>  <Target> (1,882)
Apoptosis related,p38 MAPK,Rho

>  <Form> (1,882)
free base

>  <CAS> (1,882)
71203-35-5

>  <URL> (1,882)
http://selleckchem.com/products/ml141.html

$$$$
BRD4770.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,883)
2603

>  <Formula> (1,883)
C25H23N3O3

>  <MolWeight> (1,883)
413.46842

>  <Cat> (1,883)
S7591

>  <Name> (1,883)
BRD4770

>  <Synonyms> (1,883)
N/A

>  <Target> (1,883)
G9a/GLP,Histone Methyltransferase

>  <Form> (1,883)
free base

>  <CAS> (1,883)
1374601-40-7

>  <URL> (1,883)
http://selleckchem.com/products/brd4770.html

$$$$
PX-478 2HCl.cdx
csChFnd80/02212513432D

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   25.5043    4.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,884)
2604

>  <Formula> (1,884)
C13H20Cl4N2O3

>  <MolWeight> (1,884)
394.1215

>  <Cat> (1,884)
S7612

>  <Name> (1,884)
PX-478 2HCl

>  <Synonyms> (1,884)
N/A

>  <Target> (1,884)
Apoptosis related,HIF

>  <Form> (1,884)
dihydrochloride

>  <CAS> (1,884)
685898-44-6

>  <URL> (1,884)
http://selleckchem.com/products/px-478-2hcl.html

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,885)
2605

>  <Formula> (1,885)
C22H22O8

>  <MolWeight> (1,885)
414.40528

>  <Cat> (1,885)
S7668

>  <Name> (1,885)
Picropodophyllin (PPP)

>  <Synonyms> (1,885)
AXL1717

>  <Target> (1,885)
Apoptosis related,IGF-1R

>  <Form> (1,885)
free base

>  <CAS> (1,885)
477-47-4

>  <URL> (1,885)
http://selleckchem.com/products/picropodophyllin-ppp.html

$$$$
YK-4-279.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,886)
2606

>  <Formula> (1,886)
C17H13Cl2NO4

>  <MolWeight> (1,886)
366.19542

>  <Cat> (1,886)
S7679

>  <Name> (1,886)
YK-4-279

>  <Synonyms> (1,886)
N/A

>  <Target> (1,886)
DNA/RNA Synthesis

>  <Form> (1,886)
free base

>  <CAS> (1,886)
1037184-44-3

>  <URL> (1,886)
http://selleckchem.com/products/yk-4-279.html

$$$$
Reversine.cdx
csChFnd80/02212513432D

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>  <MolWeight> (1,892)
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>  <Cat> (1,892)
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>  <Name> (1,892)
LMK-235

>  <Synonyms> (1,892)
N/A

>  <Target> (1,892)
HDAC

>  <Form> (1,892)
free base

>  <CAS> (1,892)
1418033-25-6

>  <URL> (1,892)
http://selleckchem.com/products/lmk-235.html

$$$$
PF-431396.cdx
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>  <Mol_ID> (1,893)
2613

>  <Formula> (1,893)
C22H21F3N6O3S

>  <MolWeight> (1,893)
506.5007496

>  <Cat> (1,893)
S7644

>  <Name> (1,893)
PF-431396

>  <Synonyms> (1,893)
N/A

>  <Target> (1,893)
FAK,Pyk2

>  <Form> (1,893)
free base

>  <CAS> (1,893)
717906-29-1

>  <URL> (1,893)
http://selleckchem.com/products/pf-431396.html

$$$$
BMH-21.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,894)
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>  <Formula> (1,894)
C21H20N4O2

>  <MolWeight> (1,894)
360.4091

>  <Cat> (1,894)
S7718

>  <Name> (1,894)
BMH-21

>  <Synonyms> (1,894)
N/A

>  <Target> (1,894)
DNA/RNA Synthesis

>  <Form> (1,894)
free base

>  <CAS> (1,894)
896705-16-1

>  <URL> (1,894)
http://selleckchem.com/products/bmh-21.html

$$$$
PND-1186 (VS-471).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,895)
2615

>  <Formula> (1,895)
C25H26F3N5O3

>  <MolWeight> (1,895)
501.5008496

>  <Cat> (1,895)
S7653

>  <Name> (1,895)
PND-1186 (VS-4718)

>  <Synonyms> (1,895)
SR-2156

>  <Target> (1,895)
Apoptosis related,FAK

>  <Form> (1,895)
free base

>  <CAS> (1,895)
1061353-68-1

>  <URL> (1,895)
http://selleckchem.com/products/pnd-1186-vs-4718.html

$$$$
TAI-1.cdx
csChFnd80/02212513432D

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>  <Target> (1,900)
Apoptosis related,EGFR,HER2

>  <Form> (1,900)
free base

>  <CAS> (1,900)
1092364-38-9

>  <URL> (1,900)
http://selleckchem.com/products/poziotinib-hm781-36b.html

$$$$
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N/A

>  <Target> (1,901)
CMV,Histone Demethylase,JMJD

>  <Form> (1,901)
free base

>  <CAS> (1,901)
1222800-79-4

>  <URL> (1,901)
http://selleckchem.com/products/ml324.html

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>  <Synonyms> (1,902)
N/A

>  <Target> (1,902)
HDAC

>  <Form> (1,902)
free base

>  <CAS> (1,902)
910462-43-0

>  <URL> (1,902)
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1609960-31-7

>  <URL> (1,903)
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>  <CAS> (1,904)
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>  <URL> (1,904)
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phosphatase

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1404456-53-6

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Epigenetic Reader Domain

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free base

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919973-83-4

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http://selleckchem.com/products/of-1.html

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>  <CAS> (1,907)
955977-50-1

>  <URL> (1,907)
http://selleckchem.com/products/pi-3065.html

$$$$
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>  <Cat> (1,908)
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>  <Synonyms> (1,908)
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>  <CAS> (1,908)
1230487-00-9

>  <URL> (1,908)
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$$$$
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    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6743    1.2728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 23 25  1  0  0  0  0
 15 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,909)
2629

>  <Formula> (1,909)
C22H30ClN3O3S2

>  <MolWeight> (1,909)
484.0749

>  <Cat> (1,909)
S7465

>  <Name> (1,909)
FTI 277 HCl

>  <Synonyms> (1,909)
N/A

>  <Target> (1,909)
Anti-infection,Apoptosis related,FTase,Transferase

>  <Form> (1,909)
hydrochloride salt

>  <CAS> (1,909)
180977-34-8

>  <URL> (1,909)
http://selleckchem.com/products/fti-277-hcl.html

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/02212513432D

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    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,910)
2631

>  <Formula> (1,910)
C24H28Cl2N2O4

>  <MolWeight> (1,910)
479.39612

>  <Cat> (1,910)
S7720

>  <Name> (1,910)
SBE 13 HCl

>  <Synonyms> (1,910)
N/A

>  <Target> (1,910)
PLK

>  <Form> (1,910)
hydrochloride

>  <CAS> (1,910)
1052532-15-6

>  <URL> (1,910)
http://selleckchem.com/products/sbe-13-hcl.html

$$$$
Bikinin.cdx
csChFnd80/02212513432D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,911)
2632

>  <Formula> (1,911)
C9H9BrN2O3

>  <MolWeight> (1,911)
273.08336

>  <Cat> (1,911)
S7722

>  <Name> (1,911)
Bikinin

>  <Synonyms> (1,911)
N/A

>  <Target> (1,911)
GSK-3

>  <Form> (1,911)
free base

>  <CAS> (1,911)
188011-69-0

>  <URL> (1,911)
http://selleckchem.com/products/bikinin.html

$$$$
Salirasib.cdx
csChFnd80/02212513432D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 13 14  2  0  0  0  0
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M  CFW  17 B_NG_STER 1
M  END
>  <Mol_ID> (1,912)
2633

>  <Formula> (1,912)
C22H30O2S

>  <MolWeight> (1,912)
358.5374

>  <Cat> (1,912)
S7684

>  <Name> (1,912)
Salirasib

>  <Synonyms> (1,912)
Farnesylthiosalicylic acid, FTS

>  <Target> (1,912)
Autophagy,PPMTase,Ras

>  <Form> (1,912)
free base

>  <CAS> (1,912)
162520-00-5

>  <URL> (1,912)
http://selleckchem.com/products/salirasib.html

$$$$
SD208.cdx
csChFnd80/02212513432D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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  8 13  1  0  0  0  0
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 23 13  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,913)
2634

>  <Formula> (1,913)
C17H10ClFN6

>  <MolWeight> (1,913)
352.7529032

>  <Cat> (1,913)
S7624

>  <Name> (1,913)
SD-208

>  <Synonyms> (1,913)
N/A

>  <Target> (1,913)
TGF-beta/Smad

>  <Form> (1,913)
free base

>  <CAS> (1,913)
627536-09-8

>  <URL> (1,913)
http://selleckchem.com/products/sd-208.html

$$$$
CCG-1423.cdx
csChFnd80/02212513432D

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>  <MolWeight> (1,917)
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>  <Cat> (1,917)
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>  <Name> (1,917)
RN486

>  <Synonyms> (1,917)
N/A

>  <Target> (1,917)
BTK

>  <Form> (1,917)
free base

>  <CAS> (1,917)
1242156-23-5

>  <URL> (1,917)
http://selleckchem.com/products/rn486.html

$$$$

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>  <Mol_ID> (1,918)
2642

>  <Formula> (1,918)
C24H29FN6O5

>  <MolWeight> (1,918)
500.5226632

>  <Cat> (1,918)
S7765

>  <Name> (1,918)
Dovitinib (TKI258) Lactate monohydrate

>  <Synonyms> (1,918)
CHIR258

>  <Target> (1,918)
c-Kit,FGFR,FLT3,PDGFR,VEGFR

>  <Form> (1,918)
Lactate monohydrate

>  <CAS> (1,918)
915769-50-5 (monohydrate)

>  <URL> (1,918)
http://selleckchem.com/products/dovitinib-tki258-lactate.html

$$$$
BLZ945.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,919)
2643

>  <Formula> (1,919)
C20H22N4O3S

>  <MolWeight> (1,919)
398.47868

>  <Cat> (1,919)
S7725

>  <Name> (1,919)
BLZ945

>  <Synonyms> (1,919)
Sotuletinib

>  <Target> (1,919)
CSF-1R

>  <Form> (1,919)
free base

>  <CAS> (1,919)
953769-46-5

>  <URL> (1,919)
http://selleckchem.com/products/blz945.html

$$$$
Calpeptin.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,920)
2644

>  <Formula> (1,920)
C20H30N2O4

>  <MolWeight> (1,920)
362.4632

>  <Cat> (1,920)
S7396

>  <Name> (1,920)
Calpeptin

>  <Synonyms> (1,920)
N/A

>  <Target> (1,920)
Apoptosis related,Cysteine Protease

>  <Form> (1,920)
free base

>  <CAS> (1,920)
117591-20-5

>  <URL> (1,920)
http://selleckchem.com/products/calpeptin.html

$$$$
LY2090314.cdx
csChFnd80/02212513432D

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603288-22-8

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FGFR

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1265229-25-1

>  <URL> (1,922)
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Histone Methyltransferase,SETD

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1620401-82-2

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http://selleckchem.com/products/unc0379.html

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AhR

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free base

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301326-22-7

>  <URL> (1,924)
http://selleckchem.com/products/ch-223191.html

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>  <Mol_ID> (1,928)
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C20H25N5O3

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S7748

>  <Name> (1,928)
EPZ015666 (GSK3235025)

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GSK3235025

>  <Target> (1,928)
Histone Methyltransferase,PRMT

>  <Form> (1,928)
free base

>  <CAS> (1,928)
1616391-65-1

>  <URL> (1,928)
http://selleckchem.com/products/epz015666.html

$$$$
ANA-12.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,929)
2655

>  <Formula> (1,929)
C22H21N3O3S

>  <MolWeight> (1,929)
407.48544

>  <Cat> (1,929)
S7745

>  <Name> (1,929)
ANA-12

>  <Synonyms> (1,929)
N/A

>  <Target> (1,929)
Trk receptor

>  <Form> (1,929)
free base

>  <CAS> (1,929)
219766-25-3

>  <URL> (1,929)
http://selleckchem.com/products/ana-12.html

$$$$
LM-3573.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,930)
2656

>  <Formula> (1,930)
C22H28ClN7O3S

>  <MolWeight> (1,930)
506.02082

>  <Cat> (1,930)
S7782

>  <Name> (1,930)
Dasatinib Monohydrate

>  <Synonyms> (1,930)
BMS-354825 Monohydrate

>  <Target> (1,930)
Bcr-Abl,c-Kit,Src

>  <Form> (1,930)
Monohydrate

>  <CAS> (1,930)
863127-77-9

>  <URL> (1,930)
http://selleckchem.com/products/dasatinib-monohydrate.html

$$$$
LM-3572.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,931)
2657

>  <Formula> (1,931)
C22H27FN4O2

>  <MolWeight> (1,931)
398.4737832

>  <Cat> (1,931)
S7781

>  <Name> (1,931)
Sunitinib (SU11248)

>  <Synonyms> (1,931)
SU11248

>  <Target> (1,931)
Apoptosis related,Autophagy,c-Kit,IRE1,PDGFR,VEGFR

>  <Form> (1,931)
free base

>  <CAS> (1,931)
557795-19-4

>  <URL> (1,931)
http://selleckchem.com/products/sunitinib.html

$$$$
Elacridar.cdx
csChFnd80/02212513432D

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>  <MolWeight> (1,932)
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S7772

>  <Name> (1,932)
Elacridar (GF120918)

>  <Synonyms> (1,932)
GW120918, GG918, GW0918

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P-gp

>  <Form> (1,932)
free base

>  <CAS> (1,932)
143664-11-3

>  <URL> (1,932)
http://selleckchem.com/products/elacridar-gf120918.html

$$$$
Erlotinib free Base.cdx
csChFnd80/02212513432D

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2659

>  <Formula> (1,933)
C22H23N3O4

>  <MolWeight> (1,933)
393.43572

>  <Cat> (1,933)
S7786

>  <Name> (1,933)
Erlotinib (OSI-774)

>  <Synonyms> (1,933)
CP358774, NSC 718781, Tarceva

>  <Target> (1,933)
Autophagy,EGFR

>  <Form> (1,933)
free base

>  <CAS> (1,933)
183321-74-6

>  <URL> (1,933)
http://selleckchem.com/products/erlotinib.html

$$$$
CL-387785.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,934)
2660

>  <Formula> (1,934)
C18H13BrN4O

>  <MolWeight> (1,934)
381.22602

>  <Cat> (1,934)
S7557

>  <Name> (1,934)
CL-387785 (EKI-785)

>  <Synonyms> (1,934)
WAY-EKI 785

>  <Target> (1,934)
EGFR

>  <Form> (1,934)
free base

>  <CAS> (1,934)
194423-06-8

>  <URL> (1,934)
http://selleckchem.com/products/cl-387785-eki-785.html

$$$$
S-crizotinib.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,935)
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>  <Formula> (1,935)
C21H22Cl2FN5O

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>  <Cat> (1,935)
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>  <Name> (1,935)
(S)-crizotinib

>  <Synonyms> (1,935)
N/A

>  <Target> (1,935)
MTH1,NUDIX

>  <Form> (1,935)
free base

>  <CAS> (1,935)
1374356-45-2

>  <URL> (1,935)
http://selleckchem.com/products/s-crizotinib.html

$$$$
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307543-71-1

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1286739-19-2

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117048-59-6

>  <URL> (1,939)
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>  <Synonyms> (1,940)
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Sirtuin

>  <Form> (1,940)
free base

>  <CAS> (1,940)
1093403-33-8

>  <URL> (1,940)
http://selleckchem.com/products/srt2104-gsk2245840.html

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Ro-3306.cdx
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Ro-3306

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N/A

>  <Target> (1,941)
Apoptosis related,Bcl-2,CDK

>  <Form> (1,941)
free base

>  <CAS> (1,941)
872573-93-8

>  <URL> (1,941)
http://selleckchem.com/products/ro-3306.html

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BRD73954.cdx
csChFnd80/02212513432D

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2668

>  <Formula> (1,942)
C16H16N2O3

>  <MolWeight> (1,942)
284.30984

>  <Cat> (1,942)
S7726

>  <Name> (1,942)
BRD73954

>  <Synonyms> (1,942)
N/A

>  <Target> (1,942)
HDAC

>  <Form> (1,942)
free base

>  <CAS> (1,942)
1440209-96-0

>  <URL> (1,942)
http://selleckchem.com/products/brd73954.html

$$$$
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csChFnd80/02212513432D

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>  <Formula> (1,943)
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>  <Name> (1,943)
Afatinib (BIBW2992) Dimaleate

>  <Synonyms> (1,943)
N/A

>  <Target> (1,943)
Autophagy,EGFR,HER2

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Dimaleate

>  <CAS> (1,943)
850140-73-7

>  <URL> (1,943)
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$$$$
LY2409881.cdx
csChFnd80/02212513432D

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    3.1594    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
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  6 11  1  0  0  0  0
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 15 18  1  0  0  0  0
 11 19  1  0  0  0  0
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 27 24  1  0  0  0  0
  8 27  1  0  0  0  0
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 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,947)
2674

>  <Formula> (1,947)
C19H22N6O3S

>  <MolWeight> (1,947)
414.48138

>  <Cat> (1,947)
S7798

>  <Name> (1,947)
GNE-317

>  <Synonyms> (1,947)
N/A

>  <Target> (1,947)
PI3K

>  <Form> (1,947)
free base

>  <CAS> (1,947)
1394076-92-6

>  <URL> (1,947)
http://selleckchem.com/products/gne-317.html

$$$$
CB-839.cdx
csChFnd80/02212513432D

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   13.2103    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4196    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    3.1607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9361    4.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    4.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112    5.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    2.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8444    2.1068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6281    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0687    0.0137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8828    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1828    8.2466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.0952    7.7342    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.5828    5.8218    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 25 10  1  0  0  0  0
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 27 29  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,948)
2675

>  <Formula> (1,948)
C26H24F3N7O3S

>  <MolWeight> (1,948)
571.5740696

>  <Cat> (1,948)
S7655

>  <Name> (1,948)
Telaglenastat (CB-839)

>  <Synonyms> (1,948)
N/A

>  <Target> (1,948)
Autophagy,Glutaminase

>  <Form> (1,948)
free base

>  <CAS> (1,948)
1439399-58-2

>  <URL> (1,948)
http://selleckchem.com/products/cb-839.html

$$$$
LDN-214117.cdx
csChFnd80/02212513432D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 14  8  1  0  0  0  0
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 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,949)
2676

>  <Formula> (1,949)
C25H29N3O3

>  <MolWeight> (1,949)
419.51606

>  <Cat> (1,949)
S7627

>  <Name> (1,949)
LDN-214117

>  <Synonyms> (1,949)
N/A

>  <Target> (1,949)
TGF-beta/Smad

>  <Form> (1,949)
free base

>  <CAS> (1,949)
1627503-67-6

>  <URL> (1,949)
http://selleckchem.com/products/ldn-214117.html

$$$$
Purvalanol A.cdx
csChFnd80/02212513432D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,950)
2678

>  <Formula> (1,950)
C19H25ClN6O

>  <MolWeight> (1,950)
388.8944

>  <Cat> (1,950)
S7793

>  <Name> (1,950)
Purvalanol A

>  <Synonyms> (1,950)
N/A

>  <Target> (1,950)
Apoptosis related,Autophagy,CDK

>  <Form> (1,950)
free base

>  <CAS> (1,950)
212844-53-6

>  <URL> (1,950)
http://selleckchem.com/products/purvalanol-a.html

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c-Kit,FLT3,PDGFR,VEGFR

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>  <CAS> (1,951)
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>  <URL> (1,951)
http://selleckchem.com/products/azd2932.html

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PARP

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free base

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90417-38-2

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TA2516

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MMP

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free base

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154039-60-8

>  <URL> (1,953)
http://selleckchem.com/products/marimastat.html

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free base

>  <CAS> (1,954)
22862-76-6

>  <URL> (1,954)
http://selleckchem.com/products/anisomycin.html

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free base

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326914-06-1

>  <URL> (1,955)
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Casein Kinase

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301836-43-1

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free base

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934526-89-3

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902135-91-5

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   11.9826    2.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3564    2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2767    3.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0286    5.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0656    1.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 25  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
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M  END
>  <Mol_ID> (1,963)
2693

>  <Formula> (1,963)
C31H33FN6O3

>  <MolWeight> (1,963)
556.6305232

>  <Cat> (1,963)
S7799

>  <Name> (1,963)
Pexmetinib (ARRY-614)

>  <Synonyms> (1,963)
N/A

>  <Target> (1,963)
p38 MAPK,Tie-2

>  <Form> (1,963)
free base

>  <CAS> (1,963)
945614-12-0

>  <URL> (1,963)
http://selleckchem.com/products/pexmetinib-arry-614.html

$$$$
Pyridostatin.cdx
csChFnd80/02212513432D

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 49 50  2  0  0  0  0
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M  END
>  <Mol_ID> (1,964)
2694

>  <Formula> (1,964)
C33H33F3N8O7

>  <MolWeight> (1,964)
710.6597296

>  <Cat> (1,964)
S7444

>  <Name> (1,964)
Pyridostatin (RR82) Trifluoroacetate Salt

>  <Synonyms> (1,964)
N/A

>  <Target> (1,964)
G-quadruplex

>  <Form> (1,964)
trifluoroacetat

>  <CAS> (1,964)
1472611-44-1

>  <URL> (1,964)
http://selleckchem.com/products/pyridostatin-trifluoroacetate-salt.html

$$$$
GSK J1.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,965)
2695

>  <Formula> (1,965)
C22H23N5O2

>  <MolWeight> (1,965)
389.45032

>  <Cat> (1,965)
S7581

>  <Name> (1,965)
GSK J1

>  <Synonyms> (1,965)
N/A

>  <Target> (1,965)
Histone Demethylase,JMJD

>  <Form> (1,965)
free base

>  <CAS> (1,965)
1373422-53-7

>  <URL> (1,965)
http://selleckchem.com/products/gsk-j1.html

$$$$
BG45.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,966)
2696

>  <Formula> (1,966)
C11H10N4O

>  <MolWeight> (1,966)
214.2233

>  <Cat> (1,966)
S7689

>  <Name> (1,966)
BG45

>  <Synonyms> (1,966)
N/A

>  <Target> (1,966)
HDAC

>  <Form> (1,966)
free base

>  <CAS> (1,966)
926259-99-6

>  <URL> (1,966)
http://selleckchem.com/products/bg45.html

$$$$
HTH-01-015.cdx
csChFnd80/02212513432D

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AMPK

>  <Form> (1,967)
free base

>  <CAS> (1,967)
1613724-42-7

>  <URL> (1,967)
http://selleckchem.com/products/hth-01-015.html

$$$$
PLX3397.cdx
csChFnd80/02212513432D

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S7818

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Pexidartinib (PLX3397)

>  <Synonyms> (1,968)
N/A

>  <Target> (1,968)
Apoptosis related,c-Kit,CSF-1R,FLT3

>  <Form> (1,968)
free base

>  <CAS> (1,968)
1029044-16-3

>  <URL> (1,968)
http://selleckchem.com/products/pexidartinib-plx3397.html

$$$$
BVD-523.cdx
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>  <Formula> (1,969)
C21H22Cl2N4O2

>  <MolWeight> (1,969)
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>  <Cat> (1,969)
S7854

>  <Name> (1,969)
Ulixertinib (BVD-523)

>  <Synonyms> (1,969)
VRT752271

>  <Target> (1,969)
ERK

>  <Form> (1,969)
free base

>  <CAS> (1,969)
869886-67-9

>  <URL> (1,969)
http://selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
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>  <Name> (1,970)
Tenofovir Alafenamide (GS-7340)

>  <Synonyms> (1,970)
N/A

>  <Target> (1,970)
Reverse Transcriptase

>  <Form> (1,970)
free base

>  <CAS> (1,970)
379270-37-8

>  <URL> (1,970)
http://selleckchem.com/products/tenofovir-alafenamide-gs-7340.html

$$$$
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BPTES

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Glutaminase

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free base

>  <CAS> (1,971)
314045-39-1

>  <URL> (1,971)
http://selleckchem.com/products/bptes.html

$$$$
Licochalcone A.cdx
csChFnd80/02212513432D

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C21H22O4

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Licochalcone A

>  <Synonyms> (1,972)
N/A

>  <Target> (1,972)
Estrogen/progestogen Receptor

>  <Form> (1,972)
free base

>  <CAS> (1,972)
58749-22-7

>  <URL> (1,972)
http://selleckchem.com/products/licochalcone-a.html

$$$$
E3330.cdx
csChFnd80/02212513432D

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2703

>  <Formula> (1,973)
C21H30O6

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S7445

>  <Name> (1,973)
APX-3330

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E3330

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DNA/RNA Synthesis,NF-¦ÊB

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free base

>  <CAS> (1,973)
136164-66-4

>  <URL> (1,973)
http://selleckchem.com/products/e3330.html

$$$$
Endoxifen HCl.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,974)
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>  <Formula> (1,974)
C25H28ClNO2

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>  <Name> (1,974)
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>  <Synonyms> (1,974)
N/A

>  <Target> (1,974)
Estrogen/progestogen Receptor

>  <Form> (1,974)
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>  <CAS> (1,974)
1032008-74-4

>  <URL> (1,974)
http://selleckchem.com/products/endoxifen-hcl.html

$$$$
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199807-35-7

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KC7F2

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N/A

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HIF

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free base

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927822-86-4

>  <URL> (1,976)
http://selleckchem.com/products/kc7f2.html

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csChFnd80/02212513432D

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S7975

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Favipiravir (T-705)

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N/A

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COVID-19,DNA/RNA Synthesis,Influenza Virus

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free base

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259793-96-9

>  <URL> (1,977)
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ERK

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M  END
>  <Mol_ID> (1,987)
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>  <Formula> (1,987)
C21H18FN5O5S

>  <MolWeight> (1,987)
471.4615232

>  <Cat> (1,987)
S7170

>  <Name> (1,987)
Avutometinib

>  <Synonyms> (1,987)
RO5126766,CH5126766,VS 6766, CKI-27, R-7304, RG-7304

>  <Target> (1,987)
MEK,Raf

>  <Form> (1,987)
free base

>  <CAS> (1,987)
946128-88-7

>  <URL> (1,987)
http://selleckchem.com/products/ro5126766-ch5126766.html

$$$$
ABC294640.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,988)
2718

>  <Formula> (1,988)
C23H25ClN2O

>  <MolWeight> (1,988)
380.9104

>  <Cat> (1,988)
S7174

>  <Name> (1,988)
Opaganib (ABC294640)

>  <Synonyms> (1,988)
N/A

>  <Target> (1,988)
SPHK

>  <Form> (1,988)
free base

>  <CAS> (1,988)
915385-81-8

>  <URL> (1,988)
http://selleckchem.com/products/abc294640.html

$$$$
Spautin-1.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,989)
2719

>  <Formula> (1,989)
C15H11F2N3

>  <MolWeight> (1,989)
271.2647464

>  <Cat> (1,989)
S7888

>  <Name> (1,989)
Spautin-1

>  <Synonyms> (1,989)
N/A

>  <Target> (1,989)
Apoptosis related,Autophagy,DUB

>  <Form> (1,989)
free base

>  <CAS> (1,989)
1262888-28-7

>  <URL> (1,989)
http://selleckchem.com/products/spautin-1.html

$$$$
GSK621.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,990)
2720

>  <Formula> (1,990)
C26H20ClN3O5

>  <MolWeight> (1,990)
489.9071

>  <Cat> (1,990)
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>  <Name> (1,990)
GSK621

>  <Synonyms> (1,990)
N/A

>  <Target> (1,990)
AMPK

>  <Form> (1,990)
free base

>  <CAS> (1,990)
1346607-05-3

>  <URL> (1,990)
http://selleckchem.com/products/gsk621.html

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>  <Target> (1,991)
PKM

>  <Form> (1,991)
free base

>  <CAS> (1,991)
1203494-49-8

>  <URL> (1,991)
http://selleckchem.com/products/dasa-58.html

$$$$
6-Thio-dG.cdx
csChFnd80/02212513432D

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6-Thio-dG

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¦Â-TGdR

>  <Target> (1,992)
DNA/RNA Synthesis

>  <Form> (1,992)
free base

>  <CAS> (1,992)
789-61-7

>  <URL> (1,992)
http://selleckchem.com/products/6-thio-dg.html

$$$$
FIIN-2.cdx
csChFnd80/02212513432D

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>  <Formula> (1,993)
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>  <Name> (1,993)
FIIN-2

>  <Synonyms> (1,993)
N/A

>  <Target> (1,993)
FGFR

>  <Form> (1,993)
free base

>  <CAS> (1,993)
1633044-56-0

>  <URL> (1,993)
http://selleckchem.com/products/fiin-2.html

$$$$
Coelenterazine.cdx
csChFnd80/02212513432D

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Coelenterazine

>  <Synonyms> (1,994)
N/A

>  <Target> (1,994)
Dyes

>  <Form> (1,994)
free base

>  <CAS> (1,994)
55779-48-1

>  <URL> (1,994)
http://selleckchem.com/products/coelenterazine.html

$$$$
SKF38393.cdx
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M  END
>  <Mol_ID> (1,995)
2725

>  <Formula> (1,995)
C16H18ClNO2

>  <MolWeight> (1,995)
291.77262

>  <Cat> (1,995)
S7993

>  <Name> (1,995)
SKF38393 HCl

>  <Synonyms> (1,995)
N/A

>  <Target> (1,995)
Dopamine Receptor

>  <Form> (1,995)
Hydrochloride

>  <CAS> (1,995)
62717-42-4

>  <URL> (1,995)
http://selleckchem.com/products/skf38393-hcl.html

$$$$
ORY-1001.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,996)
2726

>  <Formula> (1,996)
C15H24Cl2N2

>  <MolWeight> (1,996)
303.27046

>  <Cat> (1,996)
S7795

>  <Name> (1,996)
Iadademstat (ORY-1001) 2HCl

>  <Synonyms> (1,996)
RG-6016

>  <Target> (1,996)
Histone Demethylase,LSD1

>  <Form> (1,996)
dihydrochloride

>  <CAS> (1,996)
1431326-61-2

>  <URL> (1,996)
http://selleckchem.com/products/ory-1001-rg-6016.html

$$$$
VTX-2337.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,997)
2727

>  <Formula> (1,997)
C28H34N4O2

>  <MolWeight> (1,997)
458.59516

>  <Cat> (1,997)
S7161

>  <Name> (1,997)
Motolimod (VTX-2337)

>  <Synonyms> (1,997)
N/A

>  <Target> (1,997)
TLR

>  <Form> (1,997)
free base

>  <CAS> (1,997)
926927-61-9

>  <URL> (1,997)
http://selleckchem.com/products/motolimod-vtx-2337.html

$$$$
NCT-501.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (1,998)
2729

>  <Formula> (1,998)
C21H32N6O3

>  <MolWeight> (1,998)
416.51718

>  <Cat> (1,998)
S7941

>  <Name> (1,998)
NCT-501

>  <Synonyms> (1,998)
N/A

>  <Target> (1,998)
Dehydrogenase

>  <Form> (1,998)
free base

>  <CAS> (1,998)
1802088-50-1

>  <URL> (1,998)
http://selleckchem.com/products/nct-501.html

$$$$
EPI-001.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (1,999)
2730

>  <Formula> (1,999)
C21H27ClO5

>  <MolWeight> (1,999)
394.88908

>  <Cat> (1,999)
S7955

>  <Name> (1,999)
EPI-001

>  <Synonyms> (1,999)
N/A

>  <Target> (1,999)
Androgen Receptor,PPAR

>  <Form> (1,999)
free base

>  <CAS> (1,999)
227947-06-0

>  <URL> (1,999)
http://selleckchem.com/products/epi-001.html

$$$$
AP-III-a4.cdx
csChFnd80/02212513432D

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459147-39-8

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free base

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944842-54-0

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>  <URL> (2,003)
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934493-76-2

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431898-65-6

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  2  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,008)
2740

>  <Formula> (2,008)
C11H8N2O3S2

>  <MolWeight> (2,008)
280.32282

>  <Cat> (2,008)
S7763

>  <Name> (2,008)
D-Luciferin

>  <Synonyms> (2,008)
Firefly luciferin

>  <Target> (2,008)
Dyes

>  <Form> (2,008)
free base

>  <CAS> (2,008)
2591-17-5

>  <URL> (2,008)
http://selleckchem.com/products/d-luciferin.html

$$$$
LJI308.cdx
csChFnd80/02212513432D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    4.8455    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 12 19  1  0  0  0  0
 11 20  1  0  0  0  0
 10 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,009)
2741

>  <Formula> (2,009)
C21H18F2N2O2

>  <MolWeight> (2,009)
368.3766264

>  <Cat> (2,009)
S7871

>  <Name> (2,009)
LJI308

>  <Synonyms> (2,009)
N/A

>  <Target> (2,009)
S6 Kinase

>  <Form> (2,009)
free base

>  <CAS> (2,009)
1627709-94-7

>  <URL> (2,009)
http://selleckchem.com/products/lji308.html

$$$$
FG-2216.cdx
csChFnd80/02212513432D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,010)
2742

>  <Formula> (2,010)
C12H9ClN2O4

>  <MolWeight> (2,010)
280.66386

>  <Cat> (2,010)
S7979

>  <Name> (2,010)
FG-2216

>  <Synonyms> (2,010)
N/A

>  <Target> (2,010)
HIF

>  <Form> (2,010)
free base

>  <CAS> (2,010)
223387-75-5

>  <URL> (2,010)
http://selleckchem.com/products/fg-2216.html

$$$$
PX-12.cdx
csChFnd80/02212513432D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.1326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    2.3451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    2.3451    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3544    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,011)
2744

>  <Formula> (2,011)
C7H12N2S2

>  <MolWeight> (2,011)
188.31358

>  <Cat> (2,011)
S7947

>  <Name> (2,011)
PX-12

>  <Synonyms> (2,011)
DB05448, 1-methyl propyl 2-imidazolyl disulfide

>  <Target> (2,011)
COVID-19,Thioredoxin

>  <Form> (2,011)
free base

>  <CAS> (2,011)
141400-58-0

>  <URL> (2,011)
http://selleckchem.com/products/px-12.html

$$$$
SGC707.cdx
csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 15  1  0  0  0  0
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 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,012)
2746

>  <Formula> (2,012)
C16H18N4O2

>  <MolWeight> (2,012)
298.33972

>  <Cat> (2,012)
S7832

>  <Name> (2,012)
SGC707

>  <Synonyms> (2,012)
N/A

>  <Target> (2,012)
Histone Methyltransferase,PRMT

>  <Form> (2,012)
free base

>  <CAS> (2,012)
1687736-54-4

>  <URL> (2,012)
http://selleckchem.com/products/sgc707.html

$$$$
KD025 (SLx-2119).cdx
csChFnd80/02212513432D

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   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,013)
2747

>  <Formula> (2,013)
C26H24N6O2

>  <MolWeight> (2,013)
452.50776

>  <Cat> (2,013)
S7936

>  <Name> (2,013)
Belumosudil (KD025)

>  <Synonyms> (2,013)
SLx-2119

>  <Target> (2,013)
ROCK

>  <Form> (2,013)
free base

>  <CAS> (2,013)
911417-87-3

>  <URL> (2,013)
http://selleckchem.com/products/kd025-(slx-2119).html

$$$$
GSK2879552.cdx
csChFnd80/02212513432D

 29 30  0  0  0  0  0  0  0  0999 V2000
    4.4018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0391    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4391    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7391    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6515    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8597    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0680    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0680    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2804    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9093    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1217    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3341    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3341    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1217    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9093    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5424    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5424    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   22.0755    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
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 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
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 24 19  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (2,014)
2748

>  <Formula> (2,014)
C23H30Cl2N2O2

>  <MolWeight> (2,014)
437.4025

>  <Cat> (2,014)
S7796

>  <Name> (2,014)
GSK2879552 2HCl

>  <Synonyms> (2,014)
N/A

>  <Target> (2,014)
Histone Demethylase,LSD1

>  <Form> (2,014)
dihydrochloride

>  <CAS> (2,014)
1902123-72-1

>  <URL> (2,014)
http://selleckchem.com/products/gsk2879552-2hcl.html

$$$$
Q-VD-OPh.cdx
csChFnd80/02212513432D

 37 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4333    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6500    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
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 29 30  1  0  0  0  0
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 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,015)
2749

>  <Formula> (2,015)
C26H25F2N3O6

>  <MolWeight> (2,015)
513.4900064

>  <Cat> (2,015)
S7311

>  <Name> (2,015)
Q-VD-Oph

>  <Synonyms> (2,015)
Quinoline-Val-Asp-Difluorophenoxymethylketone

>  <Target> (2,015)
Caspase,HIV

>  <Form> (2,015)
free base

>  <CAS> (2,015)
1135695-98-5

>  <URL> (2,015)
http://selleckchem.com/products/q-vd-oph.html

$$$$
STA-21.cdx
csChFnd80/02212513432D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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  1 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,016)
2750

>  <Formula> (2,016)
C19H14O4

>  <MolWeight> (2,016)
306.31206

>  <Cat> (2,016)
S7951

>  <Name> (2,016)
Ochromycinone (STA-21)

>  <Synonyms> (2,016)
N/A

>  <Target> (2,016)
STAT

>  <Form> (2,016)
free base

>  <CAS> (2,016)
111540-00-2

>  <URL> (2,016)
http://selleckchem.com/products/sta-21.html

$$$$
CC-223.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,017)
2751

>  <Formula> (2,017)
C21H27N5O3

>  <MolWeight> (2,017)
397.47078

>  <Cat> (2,017)
S7886

>  <Name> (2,017)
Onatasertib (CC 223)

>  <Synonyms> (2,017)
ATG-008

>  <Target> (2,017)
mTOR

>  <Form> (2,017)
free base

>  <CAS> (2,017)
1228013-30-6

>  <URL> (2,017)
http://selleckchem.com/products/cc-223.html

$$$$
BEC Hydrochloride.cdx
csChFnd80/02212513432D

 13 11  0  0  0  0  0  0  0  0999 V2000
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C5H13BClNO4S

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>  <Name> (2,018)
BEC HCl

>  <Synonyms> (2,018)
N/A

>  <Target> (2,018)
Arginase

>  <Form> (2,018)
hydrochloride salt

>  <CAS> (2,018)
222638-67-7

>  <URL> (2,018)
http://selleckchem.com/products/bec-hydrochloride.html

$$$$
AZD3965.cdx
csChFnd80/02212513432D

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>  <Formula> (2,019)
C21H24F3N5O5S

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>  <Name> (2,019)
AZD3965

>  <Synonyms> (2,019)
N/A

>  <Target> (2,019)
MCT

>  <Form> (2,019)
free base

>  <CAS> (2,019)
1448671-31-5

>  <URL> (2,019)
http://selleckchem.com/products/azd3965.html

$$$$
PD-1PD-L1 inhibitor 1.cdx
csChFnd80/02212513432D

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>  <Formula> (2,020)
C29H33NO5

>  <MolWeight> (2,020)
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>  <Cat> (2,020)
S7911

>  <Name> (2,020)
BMS-1 (PD-1/PD-L1 inhibitor 1)

>  <Synonyms> (2,020)
PD1-PDL1-IN1

>  <Target> (2,020)
PD-1/PD-L1

>  <Form> (2,020)
free base

>  <CAS> (2,020)
1675201-83-8

>  <URL> (2,020)
http://selleckchem.com/products/pd-1-pd-l1-inhibitor-1.html

$$$$
LJH685.cdx
csChFnd80/02212513432D

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>  <Name> (2,021)
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>  <Synonyms> (2,021)
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>  <Target> (2,021)
S6 Kinase

>  <Form> (2,021)
free base

>  <CAS> (2,021)
1627710-50-2

>  <URL> (2,021)
http://selleckchem.com/products/ljh685.html

$$$$
GSK2141795.cdx
csChFnd80/02212513432D

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71145-03-4

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PPAR

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1645286-75-4

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>  <Target> (2,027)
GLUT

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free base

>  <CAS> (2,027)
1223397-11-2

>  <URL> (2,027)
http://selleckchem.com/products/wzb117.html

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MLN2480.cdx
csChFnd80/02212513432D

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C17H12Cl2F3N7O2S

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Tovorafenib (MLN2480)

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BIIB-024, TAK580, AMG-2112819, BSK1369, DAY-101

>  <Target> (2,028)
Raf

>  <Form> (2,028)
free base

>  <CAS> (2,028)
1096708-71-2

>  <URL> (2,028)
http://selleckchem.com/products/mln2480.html

$$$$
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C22H22F3N3O3S2

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Epigenetic Reader Domain

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free base

>  <CAS> (2,029)
1714146-59-4

>  <URL> (2,029)
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1383716-40-2

>  <URL> (2,030)
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  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,031)
2766

>  <Formula> (2,031)
C9H8N4O5

>  <MolWeight> (2,031)
252.18362

>  <Cat> (2,031)
S7829

>  <Name> (2,031)
CB1954

>  <Synonyms> (2,031)
Tretazicar, NSC 115829

>  <Target> (2,031)
DNA alkylator

>  <Form> (2,031)
free base

>  <CAS> (2,031)
21919-05-1

>  <URL> (2,031)
http://selleckchem.com/products/cb1954.html

$$$$
ETC-1002.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,032)
2768

>  <Formula> (2,032)
C19H36O5

>  <MolWeight> (2,032)
344.48614

>  <Cat> (2,032)
S7953

>  <Name> (2,032)
ETC-1002

>  <Synonyms> (2,032)
Bempedoic acid, ESP-55016

>  <Target> (2,032)
AMPK,ATP-citrate lyase,LDL

>  <Form> (2,032)
free base

>  <CAS> (2,032)
738606-46-7

>  <URL> (2,032)
http://selleckchem.com/products/etc-1002.html

$$$$
Pluripotin (SC1).cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,033)
2769

>  <Formula> (2,033)
C27H25F3N8O2

>  <MolWeight> (2,033)
550.5350096

>  <Cat> (2,033)
S7752

>  <Name> (2,033)
Pluripotin (SC1)

>  <Synonyms> (2,033)
N/A

>  <Target> (2,033)
ERK,S6 Kinase

>  <Form> (2,033)
free base

>  <CAS> (2,033)
839707-37-8

>  <URL> (2,033)
http://selleckchem.com/products/pluripotin-sc1.html

$$$$
4-Hydroxytamoxifen (4-HT, Afimoxifene).cdx
csChFnd80/02212513432D

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M  CFW   9 B_NG_STER 3
M  END
>  <Mol_ID> (2,034)
2770

>  <Formula> (2,034)
C26H29NO2

>  <MolWeight> (2,034)
387.51396

>  <Cat> (2,034)
S7827

>  <Name> (2,034)
4-Hydroxytamoxifen (Afimoxifene)

>  <Synonyms> (2,034)
Afimoxifene

>  <Target> (2,034)
CRISPR/Cas9,Estrogen/progestogen Receptor

>  <Form> (2,034)
free base

>  <CAS> (2,034)
68392-35-8

>  <URL> (2,034)
http://selleckchem.com/products/4-hydroxytamoxifen-4-ht-afimoxifene.html

$$$$
PLX7904.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,035)
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>  <Formula> (2,035)
C24H22F2N6O3S

>  <MolWeight> (2,035)
512.5316864

>  <Cat> (2,035)
S7964

>  <Name> (2,035)
PLX7904

>  <Synonyms> (2,035)
PB04

>  <Target> (2,035)
Raf

>  <Form> (2,035)
free base

>  <CAS> (2,035)
1393465-84-3

>  <URL> (2,035)
http://selleckchem.com/products/plx7904.html

$$$$
SCR7.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,036)
2772

>  <Formula> (2,036)
C18H12N4OS

>  <MolWeight> (2,036)
332.37908

>  <Cat> (2,036)
S7742

>  <Name> (2,036)
SCR7

>  <Synonyms> (2,036)
N/A

>  <Target> (2,036)
CRISPR/Cas9,DNA/RNA Synthesis

>  <Form> (2,036)
free base

>  <CAS> (2,036)
14892-97-8

>  <URL> (2,036)
http://selleckchem.com/products/scr7.html

$$$$
DEET.cdx
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>  <Mol_ID> (2,037)
2775

>  <Formula> (2,037)
C12H17NO

>  <MolWeight> (2,037)
191.26948

>  <Cat> (2,037)
S4521

>  <Name> (2,037)
DEET

>  <Synonyms> (2,037)
N,N-Diethyl-meta-toluamide, diethyltoluamide

>  <Target> (2,037)
Anti-infection

>  <Form> (2,037)
free base

>  <CAS> (2,037)
134-62-3

>  <URL> (2,037)
http://selleckchem.com/products/deet.html

$$$$
A-366.cdx
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>  <Mol_ID> (2,038)
2777

>  <Formula> (2,038)
C19H27N3O2

>  <MolWeight> (2,038)
329.43658

>  <Cat> (2,038)
S7572

>  <Name> (2,038)
A-366

>  <Synonyms> (2,038)
N/A

>  <Target> (2,038)
G9a/GLP,Histone Methyltransferase

>  <Form> (2,038)
free base

>  <CAS> (2,038)
1527503-11-2

>  <URL> (2,038)
http://selleckchem.com/products/a-366.html

$$$$
Tyloxapol.cdx
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 54 57  1  0  0  0  0
 55 58  1  0  0  0  0
 56 59  1  0  0  0  0
 57 60  1  0  0  0  0
A   61
m
A   62
m
A   63
m
A   64
n
A   65
m=6-8;n<=5
M  END
>  <Mol_ID> (2,039)
2779

>  <Formula> (2,039)
C51H80O6R5

>  <MolWeight> (2,039)
789.1773

>  <Cat> (2,039)
S4578

>  <Name> (2,039)
Tyloxapol

>  <Synonyms> (2,039)
Triton WR1339

>  <Target> (2,039)
Others

>  <Form> (2,039)
free base

>  <CAS> (2,039)
25301-02-4

>  <URL> (2,039)
http://selleckchem.com/products/tyloxapol.html

$$$$
Halothane.cdx
csChFnd80/02212513432D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,040)
2780

>  <Formula> (2,040)
C2HBrClF3

>  <MolWeight> (2,040)
197.3815496

>  <Cat> (2,040)
S4570

>  <Name> (2,040)
Halothane

>  <Synonyms> (2,040)
Narcotane

>  <Target> (2,040)
Others

>  <Form> (2,040)
free base

>  <CAS> (2,040)
151-67-7

>  <URL> (2,040)
http://selleckchem.com/products/halothane.html

$$$$
SKF96365.cdx
csChFnd80/02212513432D

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    1.1326    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5575    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5575    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9824    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4072    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6197    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0445    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2570    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8326   10.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326   10.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  6  9  1  0  0  0  0
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 17 18  1  0  0  0  0
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 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,041)
2783

>  <Formula> (2,041)
C22H27ClN2O3

>  <MolWeight> (2,041)
402.91438

>  <Cat> (2,041)
S7999

>  <Name> (2,041)
SKF96365

>  <Synonyms> (2,041)
N/A

>  <Target> (2,041)
TRP Channel

>  <Form> (2,041)
hydrochloride

>  <CAS> (2,041)
130495-35-1

>  <URL> (2,041)
http://selleckchem.com/products/skf96365.html

$$$$
S4600 Benzyl alcohol.cdx
csChFnd80/02212513432D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    4.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,042)
2784

>  <Formula> (2,042)
C7H8O

>  <MolWeight> (2,042)
108.13782

>  <Cat> (2,042)
S4600

>  <Name> (2,042)
Benzyl alcohol

>  <Synonyms> (2,042)
Phenylmethanol, Benzenemethanol, Phenylcarbinol, Benzoyl alcohol

>  <Target> (2,042)
Others

>  <Form> (2,042)
free base

>  <CAS> (2,042)
100-51-6

>  <URL> (2,042)
http://selleckchem.com/products/benzyl-alcohol.html

$$$$
S4599 Benzyl benzoate.cdx
csChFnd80/02212513432D

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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
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  8 10  1  0  0  0  0
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 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,043)
2785

>  <Formula> (2,043)
C14H12O2

>  <MolWeight> (2,043)
212.24388

>  <Cat> (2,043)
S4599

>  <Name> (2,043)
Benzyl benzoate

>  <Synonyms> (2,043)
Ascabiol, Novoscabin, Scabitox, Benzoic acid benzyl ester

>  <Target> (2,043)
Parasite

>  <Form> (2,043)
free base

>  <CAS> (2,043)
120-51-4

>  <URL> (2,043)
http://selleckchem.com/products/benzyl-benzoate.html

$$$$
L755507.cdx
csChFnd80/02212513432D

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4485    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6568    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6568    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4443    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4443    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2361    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2361    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  2  7  1  0  0  0  0
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 14 15  1  0  0  0  0
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 18 19  2  0  0  0  0
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 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 31 24  1  0  0  0  0
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 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (2,044)
2786

>  <Formula> (2,044)
C30H40N4O6S

>  <MolWeight> (2,044)
584.7268

>  <Cat> (2,044)
S7974

>  <Name> (2,044)
L755507

>  <Synonyms> (2,044)
N/A

>  <Target> (2,044)
Adrenergic Receptor,CRISPR/Cas9

>  <Form> (2,044)
free base

>  <CAS> (2,044)
159182-43-1

>  <URL> (2,044)
http://selleckchem.com/products/l755507.html

$$$$
S4695 D panthenol.cdx
csChFnd80/02212513432D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.3124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,045)
2788

>  <Formula> (2,045)
C9H19NO4

>  <MolWeight> (2,045)
205.25146

>  <Cat> (2,045)
S4695

>  <Name> (2,045)
D panthenol

>  <Synonyms> (2,045)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (2,045)
Vitamin

>  <Form> (2,045)
free base

>  <CAS> (2,045)
81-13-0

>  <URL> (2,045)
http://selleckchem.com/products/d-panthenol.html

$$$$
TRx0237 (LMTX).cdx
csChFnd80/02212513432D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.4100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8478    1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2478    1.4082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2478    2.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2478    0.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6478    1.4082    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,046)
2789

>  <Formula> (2,046)
C18H27N3O6S3

>  <MolWeight> (2,046)
477.61848

>  <Cat> (2,046)
S7762

>  <Name> (2,046)
TRx0237 (LMTX) mesylate

>  <Synonyms> (2,046)
Hydromethylthionine mesylate

>  <Target> (2,046)
Microtubule Associated

>  <Form> (2,046)
Dimesylate

>  <CAS> (2,046)
1236208-20-0

>  <URL> (2,046)
http://selleckchem.com/products/trx0237-lmtx-mesylate.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/02212513432D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6403    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1058    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    2.2144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9535    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2022    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8024    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,047)
2790

>  <Formula> (2,047)
C29H50O2

>  <MolWeight> (2,047)
430.7061

>  <Cat> (2,047)
S4686

>  <Name> (2,047)
Vitamin E

>  <Synonyms> (2,047)
Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (2,047)
COX,VEGFR

>  <Form> (2,047)
free base

>  <CAS> (2,047)
59-02-9

>  <URL> (2,047)
http://selleckchem.com/products/vitamin-e.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/02212513432D

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,048)
2791

>  <Formula> (2,048)
C26H27F4N3O7

>  <MolWeight> (2,048)
569.5020928

>  <Cat> (2,048)
S7775

>  <Name> (2,048)
Emricasan (IDN-6556)

>  <Synonyms> (2,048)
PF 03491390, PF-03491390

>  <Target> (2,048)
Antiviral,Caspase

>  <Form> (2,048)
free base

>  <CAS> (2,048)
254750-02-2

>  <URL> (2,048)
http://selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/02212513432D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.1703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   10.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.6631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    7.1703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    5.9579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9883    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6859    1.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1965    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
M  END
>  <Mol_ID> (2,049)
2792

>  <Formula> (2,049)
C26H28N4O4S

>  <MolWeight> (2,049)
492.58992

>  <Cat> (2,049)
S7625

>  <Name> (2,049)
Niraparib (MK-4827) tosylate

>  <Synonyms> (2,049)
Niraparib tosylate, MK 4827 tosylate, ZEJULA

>  <Target> (2,049)
Apoptosis related,PARP

>  <Form> (2,049)
4-?methylbenzen

>  <CAS> (2,049)
1038915-73-9

>  <URL> (2,049)
http://selleckchem.com/products/mk-4827-niraparib-tosylate.html

$$$$
S4706 Eugenol.cdx
csChFnd80/02212513432D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0462    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422    3.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    4.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,050)
2793

>  <Formula> (2,050)
C10H12O2

>  <MolWeight> (2,050)
164.20108

>  <Cat> (2,050)
S4706

>  <Name> (2,050)
Eugenol

>  <Synonyms> (2,050)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (2,050)
Immunology & Inflammation related

>  <Form> (2,050)
Free Base

>  <CAS> (2,050)
97-53-0

>  <URL> (2,050)
http://selleckchem.com/products/eugenol.html

$$$$
Rivastigmine.cdx
csChFnd80/02212513432D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  6  0  0  0
M  END
>  <Mol_ID> (2,051)
2794

>  <Formula> (2,051)
C14H22N2O2

>  <MolWeight> (2,051)
250.33668

>  <Cat> (2,051)
S4687

>  <Name> (2,051)
Rivastigmine

>  <Synonyms> (2,051)
SDZ-ENA 713, Exelon

>  <Target> (2,051)
AChR

>  <Form> (2,051)
free base

>  <CAS> (2,051)
123441-03-2

>  <URL> (2,051)
http://selleckchem.com/products/rivastigmine.html

$$$$
Epoxomicin.cdx
csChFnd80/02212513432D

 39 39  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4028    3.2566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.2127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7899    0.8180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5211    0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    0.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1608    2.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0607    3.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5818    5.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2031    5.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7524    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9494    0.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2691    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1471    1.3947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4159    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5094    2.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4817    6.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.9127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    0.8127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.2127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  6  0  0  0
 16 13  1  1  0  0  0
  9 13  1  0  0  0  0
 11 19  1  0  0  0  0
  9  2  1  1  0  0  0
 22 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  6  0  0  0
 20 27  2  0  0  0  0
 29 30  1  0  0  0  0
 30 28  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  6  0  0  0
 28 35  2  0  0  0  0
 21 28  1  0  0  0  0
 29 36  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 29 37  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,052)
2795

>  <Formula> (2,052)
C28H50N4O7

>  <MolWeight> (2,052)
554.7192

>  <Cat> (2,052)
S7038

>  <Name> (2,052)
Epoxomicin (BU-4061T)

>  <Synonyms> (2,052)
Aids010837

>  <Target> (2,052)
Apoptosis related,Proteasome

>  <Form> (2,052)
free base

>  <CAS> (2,052)
134381-21-8

>  <URL> (2,052)
http://selleckchem.com/products/epoxomicin-bu-4061t.html

$$$$
PRIMA-1.cdx
csChFnd80/02212513432D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  0  0  0  0
  5  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,053)
2796

>  <Formula> (2,053)
C9H15NO3

>  <MolWeight> (2,053)
185.2203

>  <Cat> (2,053)
S7723

>  <Name> (2,053)
PRIMA-1

>  <Synonyms> (2,053)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (2,053)
p53

>  <Form> (2,053)
free base

>  <CAS> (2,053)
5608-24-2

>  <URL> (2,053)
http://selleckchem.com/products/prima-1.html

$$$$
LY333531.cdx
csChFnd80/02212513432D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.1134    7.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5892    7.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057    9.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8628   10.1448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155    9.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    9.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3332    9.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    6.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6161    6.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024    6.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424    5.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    4.7206    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.4330    5.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3392    4.7709    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
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    8.9795    6.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4377    7.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9749    5.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7112    6.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2747    7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9072    8.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    3.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114    3.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7052    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5852    2.5053    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  1  0  0  0  0
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 30 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,054)
2797

>  <Formula> (2,054)
C28H29ClN4O3

>  <MolWeight> (2,054)
505.00786

>  <Cat> (2,054)
S7663

>  <Name> (2,054)
Ruboxistaurin (LY333531) HCl

>  <Synonyms> (2,054)
Ruboxistaurin hydrochloride,  LY333531 hydrochloride

>  <Target> (2,054)
PKC

>  <Form> (2,054)
hydrochloride

>  <CAS> (2,054)
169939-93-9

>  <URL> (2,054)
http://selleckchem.com/products/ly333531.html

$$$$
FRAX486.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,055)
2798

>  <Formula> (2,055)
C25H23Cl2FN6O

>  <MolWeight> (2,055)
513.3941232

>  <Cat> (2,055)
S7807

>  <Name> (2,055)
FRAX486

>  <Synonyms> (2,055)
N/A

>  <Target> (2,055)
PAK

>  <Form> (2,055)
free base

>  <CAS> (2,055)
1232030-35-1

>  <URL> (2,055)
http://selleckchem.com/products/frax486.html

$$$$
SIS3.cdx
csChFnd80/02212513432D

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    8.0792    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,056)
2799

>  <Formula> (2,056)
C28H28ClN3O3

>  <MolWeight> (2,056)
489.99322

>  <Cat> (2,056)
S7959

>  <Name> (2,056)
SIS3 HCl

>  <Synonyms> (2,056)
N/A

>  <Target> (2,056)
TGF-beta/Smad

>  <Form> (2,056)
hydrochloride

>  <CAS> (2,056)
521984-48-5

>  <URL> (2,056)
https://www.selleckchem.com/products/sis3-hcl.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/02212513432D

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    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
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M  END
>  <Mol_ID> (2,057)
2800

>  <Formula> (2,057)
C8H12O4

>  <MolWeight> (2,057)
172.17848

>  <Cat> (2,057)
S4712

>  <Name> (2,057)
Diethylmaleate

>  <Synonyms> (2,057)
Diethyl ester, Maleic acid diethyl ester

>  <Target> (2,057)
NF-¦ÊB,Nrf2

>  <Form> (2,057)
Free Base

>  <CAS> (2,057)
141-05-9

>  <URL> (2,057)
http://selleckchem.com/products/diethylmaleate.html

$$$$
AZD8835.cdx
csChFnd80/02212513432D

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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
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M  END
>  <Mol_ID> (2,058)
2801

>  <Formula> (2,058)
C22H31N9O3

>  <MolWeight> (2,058)
469.54004

>  <Cat> (2,058)
S7966

>  <Name> (2,058)
AZD8835

>  <Synonyms> (2,058)
N/A

>  <Target> (2,058)
PI3K

>  <Form> (2,058)
free base

>  <CAS> (2,058)
1620576-64-8

>  <URL> (2,058)
http://selleckchem.com/products/azd8835.html

$$$$
BAY-61-3606.cdx
csChFnd80/02212513432D

 31 32  0  0  0  0  0  0  0  0999 V2000
   16.9421    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7296    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7296    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9421    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1545    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1545    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9421    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3670    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7918    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6416    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4291    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6416    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   27.1075    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   27.1075    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
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 18 19  2  0  0  0  0
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 13 17  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 28  1  0  0  0  0
 15 20  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,059)
2802

>  <Formula> (2,059)
C20H20Cl2N6O3

>  <MolWeight> (2,059)
463.3172

>  <Cat> (2,059)
S7006

>  <Name> (2,059)
BAY-61-3606

>  <Synonyms> (2,059)
N/A

>  <Target> (2,059)
Apoptosis related,Syk

>  <Form> (2,059)
dihydrochloride

>  <CAS> (2,059)
648903-57-5

>  <URL> (2,059)
http://selleckchem.com/products/bay-61-3606.html

$$$$
LOXO-101.cdx
csChFnd80/02212513432D

 36 39  0  0  0  0  0  0  0  0999 V2000
    5.1544    6.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    5.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5792    5.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    6.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7127    2.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7172    7.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 14  1  0  0  0  0
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 22 10  1  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 17 31  1  1  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,060)
2803

>  <Formula> (2,060)
C21H24F2N6O6S

>  <MolWeight> (2,060)
526.5136664

>  <Cat> (2,060)
S7960

>  <Name> (2,060)
Larotrectinib (LOXO-101) sulfate

>  <Synonyms> (2,060)
ARRY-470, Larotrectinib

>  <Target> (2,060)
Apoptosis related,Trk receptor

>  <Form> (2,060)
sulfate

>  <CAS> (2,060)
1223405-08-0

>  <URL> (2,060)
http://selleckchem.com/products/loxo-101.html

$$$$
BMS-911543.cdx
csChFnd80/02212513432D

 32 37  0  0  0  0  0  0  0  0999 V2000
    6.8547    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0671    1.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2795    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    3.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7274    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
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 23  6  1  0  0  0  0
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 30 26  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,061)
2804

>  <Formula> (2,061)
C23H28N8O

>  <MolWeight> (2,061)
432.52142

>  <Cat> (2,061)
S7144

>  <Name> (2,061)
BMS-911543

>  <Target> (2,061)
JAK

>  <Form> (2,061)
free base

>  <CAS> (2,061)
1271022-90-2

>  <URL> (2,061)
http://selleckchem.com/products/bms-911543.html

$$$$
S4707 Oleic Acid.cdx
csChFnd80/02212513432D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,062)
2806

>  <Formula> (2,062)
C18H34O2

>  <MolWeight> (2,062)
282.46136

>  <Cat> (2,062)
S4707

>  <Name> (2,062)
Oleic Acid

>  <Synonyms> (2,062)
Oleate, 9-Octadecenoic Acid, Elaidoic acid

>  <Target> (2,062)
ATPase

>  <Form> (2,062)
Free Base

>  <CAS> (2,062)
112-80-1

>  <URL> (2,062)
http://selleckchem.com/products/oleic-acid.html

$$$$
S4709 Latanoprost.cdx
csChFnd80/02212513432D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.2373    7.3057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4598    6.1253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3483    8.4038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    6.4739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9670    4.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7173    9.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    4.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    3.3023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356   11.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
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 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
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 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
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 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,063)
2807

>  <Formula> (2,063)
C26H40O5

>  <MolWeight> (2,063)
432.5928

>  <Cat> (2,063)
S4709

>  <Name> (2,063)
Latanoprost

>  <Synonyms> (2,063)
Xalatan, PhXA41, PHXA-41

>  <Target> (2,063)
GPR,Immunology & Inflammation related,RAR/RXR

>  <Form> (2,063)
Free Base

>  <CAS> (2,063)
130209-82-4

>  <URL> (2,063)
http://selleckchem.com/products/latanoprost.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,064)
2808

>  <Formula> (2,064)
C15H14O6

>  <MolWeight> (2,064)
290.26806

>  <Cat> (2,064)
S3974

>  <Name> (2,064)
(+)-Catechin hydrate

>  <Synonyms> (2,064)
N/A

>  <Target> (2,064)
COX

>  <Form> (2,064)
hydrate

>  <CAS> (2,064)
225937-10-0

>  <URL> (2,064)
http://selleckchem.com/products/catechin-hydrate.html

$$$$
GGTI 298.cdx
csChFnd80/02212513432D

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    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 22  1  0  0  0  0
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M  END
>  <Mol_ID> (2,065)
2809

>  <Formula> (2,065)
C29H34F3N3O5S

>  <MolWeight> (2,065)
593.6575696

>  <Cat> (2,065)
S7466

>  <Name> (2,065)
GGTI 298 TFA salt

>  <Synonyms> (2,065)
N/A

>  <Target> (2,065)
Transferase

>  <Form> (2,065)
trifluoroacetat

>  <CAS> (2,065)
1217457-86-7

>  <URL> (2,065)
http://selleckchem.com/products/ggti-298.html

$$$$
OICR-9429.cdx
csChFnd80/02212513432D

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Histone Methyltransferase,WDR5

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1801787-56-3

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>  <Formula> (2,067)
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>  <Synonyms> (2,067)
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>  <Target> (2,067)
Bcl-2

>  <Form> (2,067)
free base

>  <CAS> (2,067)
1909226-00-1

>  <URL> (2,067)
http://selleckchem.com/products/bda-366.html

$$$$
untitled.cdx
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>  <Formula> (2,068)
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>  <Cat> (2,068)
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>  <Name> (2,068)
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CGM-097

>  <Target> (2,068)
MDM2/MDMX

>  <Form> (2,068)
free base

>  <CAS> (2,068)
1313363-54-0

>  <URL> (2,068)
http://selleckchem.com/products/nvp-cgm097.html

$$$$
LY2801653 (Merestinib).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,069)
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>  <Formula> (2,069)
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>  <MolWeight> (2,069)
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>  <Cat> (2,069)
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>  <Name> (2,069)
Merestinib (LY2801653)

>  <Synonyms> (2,069)
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>  <Target> (2,069)
Axl,c-Met,DDR,FLT3,Mertk,ROS1

>  <Form> (2,069)
free base

>  <CAS> (2,069)
1206799-15-6

>  <URL> (2,069)
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$$$$
CA-074 methyl ester.cdx
csChFnd80/02212513432D

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    4.8497    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4622    2.1756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6746    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.8756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3119    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    4.2756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3119    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    0.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    2.8756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8033    2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7401    3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0401    4.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6707    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0944    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4259    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4663    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    6.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 11  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,070)
2816

>  <Formula> (2,070)
C19H31N3O6

>  <MolWeight> (2,070)
397.46594

>  <Cat> (2,070)
S7420

>  <Name> (2,070)
CA-074 methyl ester (CA-074 Me)

>  <Synonyms> (2,070)
Cathepsin B Inhibitor IV

>  <Target> (2,070)
Cathepsin B,Cysteine Protease

>  <Form> (2,070)
free base

>  <CAS> (2,070)
147859-80-1

>  <URL> (2,070)
http://selleckchem.com/products/ca-074-methyl-ester.html

$$$$
CC-115.cdx
csChFnd80/02212513432D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.4282    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4904    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 13  1  0  0  0  0
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  7 22  2  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  2  0  0  0  0
 25  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,071)
2817

>  <Formula> (2,071)
C16H16N8O

>  <MolWeight> (2,071)
336.35124

>  <Cat> (2,071)
S7891

>  <Name> (2,071)
CC-115

>  <Synonyms> (2,071)
N/A

>  <Target> (2,071)
DNA-PK,mTOR

>  <Form> (2,071)
free base

>  <CAS> (2,071)
1228013-15-7

>  <URL> (2,071)
http://selleckchem.com/products/cc-115.html

$$$$
Y-39983 HCl.cdx
csChFnd80/02212513432D

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    9.6794    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8919    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5292    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7416    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9541    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1665    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1665    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9541    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7222   28.4575    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.4575    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 19  1  0  0  0  0
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 19 22  1  1  0  0  0
M  END
>  <Mol_ID> (2,072)
2818

>  <Formula> (2,072)
C16H18Cl2N4O

>  <MolWeight> (2,072)
353.24632

>  <Cat> (2,072)
S7935

>  <Name> (2,072)
Y-39983 HCl

>  <Synonyms> (2,072)
Y-33075 HCl

>  <Target> (2,072)
ROCK

>  <Form> (2,072)
dihydrochloride

>  <CAS> (2,072)
173897-44-4

>  <URL> (2,072)
http://selleckchem.com/products/y-39983-hcl.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/02212513432D

 14 15  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
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  8  3  1  0  0  0  0
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  4 11  1  0  0  0  0
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M  END
>  <Mol_ID> (2,073)
2819

>  <Formula> (2,073)
C10H17NO3

>  <MolWeight> (2,073)
199.24688

>  <Cat> (2,073)
S7724

>  <Name> (2,073)
Eprenetapopt (APR-246)

>  <Synonyms> (2,073)
PRIMA-1MET

>  <Target> (2,073)
Apoptosis related,Autophagy,p53

>  <Form> (2,073)
free base

>  <CAS> (2,073)
5291-32-7

>  <URL> (2,073)
http://selleckchem.com/products/apr-246-prima-1met.html

$$$$
NSC12.cdx
csChFnd80/02212513432D

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    1.2124    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 23 27  1  0  0  0  0
 22 28  1  0  0  0  0
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   10.7286    8.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3286    8.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6286    9.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3286   10.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6286   11.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2286   11.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5286   10.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2286    9.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   27.4593    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   27.4593    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 22 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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M  END
>  <Mol_ID> (2,078)
2824

>  <Formula> (2,078)
C25H40Cl2N4O3

>  <MolWeight> (2,078)
515.5161

>  <Cat> (2,078)
S7820

>  <Name> (2,078)
EPZ020411 2HCl

>  <Synonyms> (2,078)
N/A

>  <Target> (2,078)
Histone Methyltransferase,PRMT

>  <Form> (2,078)
dihydrochloride

>  <CAS> (2,078)
2070015-25-5

>  <URL> (2,078)
http://selleckchem.com/products/epz020411.html

$$$$

csChFnd80/02212513432D

  1  0  0  0  0  0  0  0  0  0999 V2000
   30.0250  -27.2750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (2,079)
2826

>  <Formula> (2,079)
R

>  <Cat> (2,079)
S2305

>  <Name> (2,079)
Grape Seed Extract

>  <Synonyms> (2,079)
N/A

>  <Target> (2,079)
Others

>  <Form> (2,079)
Polyphenols

>  <CAS> (2,079)
84929-27-1

>  <URL> (2,079)
http://selleckchem.com/products/Grape-Seed-Extract.html

$$$$
BP-1-102.cdx
csChFnd80/02212513432D

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    1.2169   12.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2134   15.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4295    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6419    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6418    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    8.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 40  1  0  0  0  0
 40 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 31  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 33 38  1  0  0  0  0
 32 39  1  0  0  0  0
 40 41  1  0  0  0  0
 30 42  2  0  0  0  0
 30 43  2  0  0  0  0
M  END
>  <Mol_ID> (2,080)
2827

>  <Formula> (2,080)
C29H27F5N2O6S

>  <MolWeight> (2,080)
626.591496

>  <Cat> (2,080)
S7769

>  <Name> (2,080)
BP-1-102

>  <Synonyms> (2,080)
N/A

>  <Target> (2,080)
STAT

>  <Form> (2,080)
free base

>  <CAS> (2,080)
1334493-07-0

>  <URL> (2,080)
http://selleckchem.com/products/bp-1-102.html

$$$$
OTS514.cdx
csChFnd80/02212513432D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4508    1.4747    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  7  9  1  6  0  0  0
  8 10  1  0  0  0  0
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 11 12  2  0  0  0  0
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M  END
>  <Mol_ID> (2,081)
2828

>  <Formula> (2,081)
C21H21ClN2O2S

>  <MolWeight> (2,081)
400.92164

>  <Cat> (2,081)
S7652

>  <Name> (2,081)
OTS514 hydrochloride

>  <Synonyms> (2,081)
N/A

>  <Target> (2,081)
Apoptosis related,TOPK

>  <Form> (2,081)
hydrochloride

>  <CAS> (2,081)
2319647-76-0

>  <URL> (2,081)
http://selleckchem.com/products/ots514.html

$$$$
SH5-07 (SH-5-07).cdx
csChFnd80/02212513432D

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free base

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1619903-54-6

>  <URL> (2,084)
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383150-41-2

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1015474-32-4

>  <URL> (2,086)
http://selleckchem.com/products/cc-122.html

$$$$
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>  <Name> (2,087)
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>  <Synonyms> (2,087)
N/A

>  <Target> (2,087)
CDK

>  <Form> (2,087)
free base

>  <CAS> (2,087)
1453834-21-3

>  <URL> (2,087)
http://selleckchem.com/products/ldc4297-ldc044297.html

$$$$
CP21R7 (CP21).cdx
csChFnd80/02212513432D

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2837

>  <Formula> (2,088)
C19H15N3O2

>  <MolWeight> (2,088)
317.3413

>  <Cat> (2,088)
S7954

>  <Name> (2,088)
CP21R7 (CP21)

>  <Synonyms> (2,088)
N/A

>  <Target> (2,088)
GSK-3,Wnt/beta-catenin

>  <Form> (2,088)
free base

>  <CAS> (2,088)
125314-13-8

>  <URL> (2,088)
http://selleckchem.com/products/cp21r7-cp21.html

$$$$
YC-1.cdx
csChFnd80/02212513432D

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2838

>  <Formula> (2,089)
C19H16N2O2

>  <MolWeight> (2,089)
304.34254

>  <Cat> (2,089)
S7958

>  <Name> (2,089)
Lificiguat (YC-1)

>  <Synonyms> (2,089)
N/A

>  <Target> (2,089)
Guanylate Cyclase,HIF

>  <Form> (2,089)
free base

>  <CAS> (2,089)
170632-47-0

>  <URL> (2,089)
http://selleckchem.com/products/lificiguat-yc-1.html

$$$$
Bioymifi.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,090)
2839

>  <Formula> (2,090)
C22H12BrN3O4S

>  <MolWeight> (2,090)
494.31738

>  <Cat> (2,090)
S7942

>  <Name> (2,090)
Bioymifi

>  <Synonyms> (2,090)
N/A

>  <Target> (2,090)
TNF-alpha

>  <Form> (2,090)
free base

>  <CAS> (2,090)
1420071-30-2

>  <URL> (2,090)
http://selleckchem.com/products/bioymifi.html

$$$$
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M  END
>  <Mol_ID> (2,091)
2840

>  <Formula> (2,091)
C26H31ClN6O2

>  <MolWeight> (2,091)
495.01634

>  <Cat> (2,091)
S7824

>  <Name> (2,091)
Nazartinib (EGF816)

>  <Synonyms> (2,091)
NVS-816

>  <Target> (2,091)
EGFR

>  <Form> (2,091)
free base

>  <CAS> (2,091)
1508250-71-2

>  <URL> (2,091)
http://selleckchem.com/products/nazartinib-egf816-nvs-816.html

$$$$
OTS964.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,092)
2841

>  <Formula> (2,092)
C23H26Cl2N2O2S

>  <MolWeight> (2,092)
465.43574

>  <Cat> (2,092)
S7648

>  <Name> (2,092)
OTS964

>  <Synonyms> (2,092)
N/A

>  <Target> (2,092)
Apoptosis related,Autophagy,CDK,TOPK

>  <Form> (2,092)
dihydrochloride

>  <CAS> (2,092)
1338545-07-5

>  <URL> (2,092)
http://selleckchem.com/products/ots964.html

$$$$
PRT-060318 (PRT318).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,093)
2842

>  <Formula> (2,093)
C18H26Cl2N6O

>  <MolWeight> (2,093)
413.34464

>  <Cat> (2,093)
S7738

>  <Name> (2,093)
PRT-060318 2HCl

>  <Synonyms> (2,093)
PRT318

>  <Target> (2,093)
Syk

>  <Form> (2,093)
Dihydrochloride

>  <CAS> (2,093)
1194961-19-7 (free base)

>  <URL> (2,093)
http://selleckchem.com/products/prt-060318-prt318-3hcl.html

$$$$
CFI-400945.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,094)
2843

>  <Formula> (2,094)
C33H34N4O3

>  <MolWeight> (2,094)
534.64806

>  <Cat> (2,094)
S7552

>  <Name> (2,094)
CFI-400945

>  <Synonyms> (2,094)
N/A

>  <Target> (2,094)
PLK

>  <Form> (2,094)
free base

>  <CAS> (2,094)
1338806-73-7

>  <URL> (2,094)
http://selleckchem.com/products/cfi-400945.html

$$$$
A-196.cdx
csChFnd80/02212513432D

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>  <Formula> (2,095)
C18H16Cl2N4

>  <MolWeight> (2,095)
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>  <Cat> (2,095)
S7983

>  <Name> (2,095)
A-196

>  <Synonyms> (2,095)
N/A

>  <Target> (2,095)
Histone Methyltransferase,SETD

>  <Form> (2,095)
free base

>  <CAS> (2,095)
1982372-88-2

>  <URL> (2,095)
http://selleckchem.com/products/a-196.html

$$$$
Marinopyrrole A (Maritoclax).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,096)
2845

>  <Formula> (2,096)
C22H12Cl4N2O4

>  <MolWeight> (2,096)
510.15368

>  <Cat> (2,096)
S7126

>  <Name> (2,096)
Marinopyrrole A (Maritoclax)

>  <Synonyms> (2,096)
N/A

>  <Target> (2,096)
Bcl-2

>  <Form> (2,096)
free base

>  <CAS> (2,096)
1227962-62-0

>  <URL> (2,096)
http://selleckchem.com/products/marinopyrrole-a-maritoclax.html

$$$$
Gilteritinib (ASP2215).cdx
csChFnd80/02212513432D

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2846

>  <Formula> (2,097)
C29H44N8O3

>  <MolWeight> (2,097)
552.71146

>  <Cat> (2,097)
S7754

>  <Name> (2,097)
Gilteritinib (ASP2215)

>  <Synonyms> (2,097)
N/A

>  <Target> (2,097)
Axl,FLT3

>  <Form> (2,097)
free base

>  <CAS> (2,097)
1254053-43-4

>  <URL> (2,097)
http://selleckchem.com/products/gilteritinib-asp2215.html

$$$$
S3669 Carmustine.cdx
csChFnd80/02212513432D

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>  <Formula> (2,098)
C5H9Cl2N3O2

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S3669

>  <Name> (2,098)
Carmustine

>  <Synonyms> (2,098)
bis-chloroethylnitrosourea, BCNU, BiCNU

>  <Target> (2,098)
DNA/RNA Synthesis

>  <Form> (2,098)
free base

>  <CAS> (2,098)
154-93-8

>  <URL> (2,098)
http://selleckchem.com/products/carmustine.html

$$$$
3PO.cdx
csChFnd80/02212513432D

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2851

>  <Formula> (2,099)
C13H10N2O

>  <MolWeight> (2,099)
210.2313

>  <Cat> (2,099)
S7639

>  <Name> (2,099)
3PO

>  <Synonyms> (2,099)
3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one

>  <Target> (2,099)
PFKFB

>  <Form> (2,099)
free base

>  <CAS> (2,099)
18550-98-6

>  <URL> (2,099)
http://selleckchem.com/products/3po.html

$$$$
S3681.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,100)
2855

>  <Formula> (2,100)
C31H52O3

>  <MolWeight> (2,100)
472.74278

>  <Cat> (2,100)
S3681

>  <Name> (2,100)
Vitamin E Acetate

>  <Synonyms> (2,100)
Tocopherol acetate

>  <Target> (2,100)
Vitamin

>  <Form> (2,100)
free base

>  <CAS> (2,100)
58-95-7

>  <URL> (2,100)
http://selleckchem.com/products/vitamin-e-acetate.html

$$$$
S5144 Neferine.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,101)
2858

>  <Formula> (2,101)
C38H44N2O6

>  <MolWeight> (2,101)
624.76576

>  <Cat> (2,101)
S5144

>  <Name> (2,101)
Neferine

>  <Synonyms> (2,101)
(R)-1,2-Dimethoxyaporphine

>  <Target> (2,101)
Akt,Apoptosis related,Autophagy,HIV,NF-¦ÊB,Nrf2

>  <Form> (2,101)
free base

>  <CAS> (2,101)
2292-16-2

>  <URL> (2,101)
http://selleckchem.com/products/neferine.html

$$$$
S5145 Protoporphyrin IX.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,102)
2860

>  <Formula> (2,102)
C34H34N4O4

>  <MolWeight> (2,102)
562.65816

>  <Cat> (2,102)
S5145

>  <Name> (2,102)
Protoporphyrin IX

>  <Synonyms> (2,102)
PPIX

>  <Target> (2,102)
Others

>  <Form> (2,102)
free base

>  <CAS> (2,102)
553-12-8

>  <URL> (2,102)
http://selleckchem.com/products/protoporphyrin-ix.html

$$$$
S5141 Pyrithioxin.cdx
csChFnd80/02212513432D

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    6.0646    5.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846    3.4870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4945    4.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7094    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9194    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9294    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045    1.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1343    3.5043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1393    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9344    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2896    2.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3542    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,103)
2861

>  <Formula> (2,103)
C16H20N2O4S2

>  <MolWeight> (2,103)
368.471

>  <Cat> (2,103)
S5141

>  <Name> (2,103)
Pyrithioxin

>  <Synonyms> (2,103)
Bonifen, Encefabol, Pyritinol, Vitamin B6 disulfide

>  <Target> (2,103)
Others

>  <Form> (2,103)
free base

>  <CAS> (2,103)
1098-97-1

>  <URL> (2,103)
http://selleckchem.com/products/pyrithioxin.html

$$$$
S5169 2,6-Dihydroxyanthraquinone.cdx
csChFnd80/02212513432D

 18 20  0  0  0  0  0  0  0  0999 V2000
    7.2709    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4861    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    3.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594    3.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    4.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  5 16  1  0  0  0  0
  1 16  2  0  0  0  0
 10 17  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,104)
2863

>  <Formula> (2,104)
C14H8O4

>  <MolWeight> (2,104)
240.21092

>  <Cat> (2,104)
S5169

>  <Name> (2,104)
2,6-Dihydroxyanthraquinone

>  <Synonyms> (2,104)
Anthraflavic acid, Anthraflavin

>  <Target> (2,104)
P450 (e.g. CYP17)

>  <Form> (2,104)
free base

>  <CAS> (2,104)
84-60-6

>  <URL> (2,104)
http://selleckchem.com/products/2-6-dihydroxyanthraquinone.html

$$$$
S5130 Taurocholic acid sodium salt hydrate.cdx
csChFnd80/02212513432D

 42 43  0  0  0  0  0  0  0  0999 V2000
    6.0831    2.9610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3191    3.6455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8888    3.6664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0831    1.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3401    5.0074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6321    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    2.9262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8888    5.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2843    0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6321    5.4683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1179    5.7268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4657    6.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    4.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    1.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4654    3.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    4.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0371    6.7042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1179    7.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4548    7.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1364    7.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    1.5363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8528    8.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2496    8.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6688    9.9308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1644    7.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0932   10.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5263   11.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951   11.8374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3130   11.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9720   13.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0419   10.4964    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9504    4.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4309    2.2207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980    2.1091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7608    3.3119    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   17.2400   10.5307    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.0321    5.4683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 36  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 37  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 38  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 39  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 11 42  1  6  0  0  0
A   40
?xH2O?
M  END
>  <Mol_ID> (2,105)
2865

>  <Formula> (2,105)
C26H44NNaO7RS

>  <MolWeight> (2,105)
537.68483

>  <Cat> (2,105)
S5130

>  <Name> (2,105)
Taurocholic acid sodium salt hydrate

>  <Synonyms> (2,105)
Sodium taurocholate hydrate

>  <Target> (2,105)
Others

>  <Form> (2,105)
sodium salt, hydrate

>  <CAS> (2,105)
345909-26-4

>  <URL> (2,105)
http://selleckchem.com/products/taurocholic-acid-sodium-salt-hydrate.html

$$$$
S5133 Sodium erythorbate.cdx
csChFnd80/02212513432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.7641    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    3.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4641    4.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    4.4431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8092    3.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    5.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2340    4.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  1  6  0  0  0
 12 14  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,106)
2868

>  <Formula> (2,106)
C6H7NaO6

>  <MolWeight> (2,106)
198.10595

>  <Cat> (2,106)
S5133

>  <Name> (2,106)
Sodium erythorbate

>  <Synonyms> (2,106)
D-Isoascorbate, Erythorbic acid sodium salt, Araboascorbic acid monosodium salt, Erbit N, Eribate N, Isoascorbate C sodium, Sodium isoascorbate

>  <Target> (2,106)
Others

>  <Form> (2,106)
sodium salt

>  <CAS> (2,106)
6381-77-7

>  <URL> (2,106)
http://selleckchem.com/products/sodium-erythorbate.html

$$$$
S5171 Atrazine.cdx
csChFnd80/02212513432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6371    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.0088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    2.1018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    4.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2639    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    4.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,107)
2873

>  <Formula> (2,107)
C8H14ClN5

>  <MolWeight> (2,107)
215.68326

>  <Cat> (2,107)
S5171

>  <Name> (2,107)
Atrazine

>  <Synonyms> (2,107)
Chromozin, Oleogesaprim, Aktikon, Gesaprim

>  <Target> (2,107)
AP-1

>  <Form> (2,107)
free base

>  <CAS> (2,107)
1912-24-9

>  <URL> (2,107)
http://selleckchem.com/products/atrazine.html

$$$$
S5111 7-Ethylcamptothecin.cdx
csChFnd80/02212513432D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.0251    1.9038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0251    4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2250    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0882    5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094    4.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978    4.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    2.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557    3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    2.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1327    2.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    4.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840    6.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287    1.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
 20 22  2  0  0  0  0
 13 23  2  0  0  0  0
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 25 26  1  0  0  0  0
  4 25  1  0  0  0  0
 27 28  1  0  0  0  0
 19 27  1  1  0  0  0
M  END
>  <Mol_ID> (2,108)
2878

>  <Formula> (2,108)
C22H20N2O4

>  <MolWeight> (2,108)
376.4052

>  <Cat> (2,108)
S5111

>  <Name> (2,108)
7-Ethylcamptothecin

>  <Synonyms> (2,108)
N/A

>  <Target> (2,108)
Topoisomerase

>  <Form> (2,108)
free base

>  <CAS> (2,108)
78287-27-1

>  <URL> (2,108)
http://selleckchem.com/products/7-ethylcamptothecin.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/02212513432D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6298    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2651    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,109)
2882

>  <Formula> (2,109)
C10H12O5

>  <MolWeight> (2,109)
212.19928

>  <Cat> (2,109)
S5113

>  <Name> (2,109)
Propyl gallate

>  <Synonyms> (2,109)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (2,109)
PPAR

>  <Form> (2,109)
free base

>  <CAS> (2,109)
121-79-9

>  <URL> (2,109)
http://selleckchem.com/products/propyl-gallate.html

$$$$
S5163 7-Methoxycoumarin.cdx
csChFnd80/02212513432D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710    2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2978    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5024    0.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 10  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,110)
2885

>  <Formula> (2,110)
C10H8O3

>  <MolWeight> (2,110)
176.16872

>  <Cat> (2,110)
S5163

>  <Name> (2,110)
7-Methoxycoumarin

>  <Synonyms> (2,110)
Herniarin, Herniarine

>  <Target> (2,110)
Others

>  <Form> (2,110)
free base

>  <CAS> (2,110)
531-59-9

>  <URL> (2,110)
http://selleckchem.com/products/7-methoxycoumarin.html

$$$$
S5122 Abietic Acid.cdx
csChFnd80/02212513432D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4284    4.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107    2.4053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6355    2.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    5.1993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2177    5.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515    1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    6.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    4.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9036    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    5.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603    7.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    6.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    7.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4958    6.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    8.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    5.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  5 22  1  6  0  0  0
  1 23  1  6  0  0  0
  2 24  1  1  0  0  0
M  END
>  <Mol_ID> (2,111)
2888

>  <Formula> (2,111)
C20H30O2

>  <MolWeight> (2,111)
302.451

>  <Cat> (2,111)
S5122

>  <Name> (2,111)
Abietic Acid

>  <Synonyms> (2,111)
Sylvic acid, Abietate, L-Abietic acid, Rosin Acid

>  <Target> (2,111)
Lipoxygenase

>  <Form> (2,111)
free base

>  <CAS> (2,111)
514-10-3

>  <URL> (2,111)
http://selleckchem.com/products/abietic-acid.html

$$$$
S5159 Doxycycline.cdx
csChFnd80/02212513432D

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    7.2561    4.0359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4718    1.9287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0450    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229    5.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4952    0.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    0.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8938    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3123    1.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    1.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
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  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
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  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 14  2  0  0  0  0
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 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 22  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,112)
2894

>  <Formula> (2,112)
C22H24N2O8

>  <MolWeight> (2,112)
444.43456

>  <Cat> (2,112)
S5159

>  <Name> (2,112)
Doxycycline

>  <Synonyms> (2,112)
Vibramycin, Doxytetracycline, Doxiciclina, Doxycyclinum

>  <Target> (2,112)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial,MMP

>  <Form> (2,112)
free base

>  <CAS> (2,112)
564-25-0

>  <URL> (2,112)
http://selleckchem.com/products/doxycycline.html

$$$$
UNC0642.cdx
csChFnd80/02212513432D

 39 43  0  0  0  0  0  0  0  0999 V2000
    5.0373    4.4900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2497    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5244    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6124    7.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    6.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9900    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,113)
2896

>  <Formula> (2,113)
C29H44F2N6O2

>  <MolWeight> (2,113)
546.6954664

>  <Cat> (2,113)
S7230

>  <Name> (2,113)
UNC0642

>  <Synonyms> (2,113)
N/A

>  <Target> (2,113)
G9a/GLP,Histone Methyltransferase

>  <Form> (2,113)
free base

>  <CAS> (2,113)
1481677-78-4

>  <URL> (2,113)
http://selleckchem.com/products/unc0642.html

$$$$
S5033 Terconazole.cdx
csChFnd80/02212513432D

 36 40  0  0  0  0  0  0  0  0999 V2000
   14.3228    6.8085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2596    5.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4554    7.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3860    5.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3091    9.0237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3877   11.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6228    8.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    3.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8270    4.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3495    9.9605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    2.1022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7801   11.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0967    9.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6290    6.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7637    3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6264    4.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4166    3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2534    7.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0462    5.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1332    3.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5658    5.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8946    5.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561    6.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0699    2.6469    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  1  0  0  0
  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  1  2  1  6  0  0  0
  9  2  1  0  0  0  0
 14  2  2  0  0  0  0
  5  3  1  0  0  0  0
 17  4  1  0  0  0  0
 10  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6 13  2  0  0  0  0
  6 12  1  0  0  0  0
 22  7  1  0  0  0  0
  8 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19  8  1  0  0  0  0
 15  9  2  0  0  0  0
 27  9  1  0  0  0  0
 12 10  2  0  0  0  0
 11 21  1  0  0  0  0
 26 11  1  0  0  0  0
 20 11  1  0  0  0  0
 29 14  1  0  0  0  0
 15 25  1  0  0  0  0
 16 23  1  0  0  0  0
 24 16  2  0  0  0  0
 17 31  1  1  0  0  0
 17 22  1  0  0  0  0
 20 18  1  0  0  0  0
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 23 33  2  0  0  0  0
 24 32  1  0  0  0  0
 25 29  2  0  0  0  0
 34 25  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  1  0  0  0  0
 28 31  1  0  0  0  0
 30 28  1  0  0  0  0
 32 30  2  0  0  0  0
 33 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,114)
2897

>  <Formula> (2,114)
C26H31Cl2N5O3

>  <MolWeight> (2,114)
532.46204

>  <Cat> (2,114)
S5033

>  <Name> (2,114)
Terconazole

>  <Synonyms> (2,114)
Terazol 3, Terazol 7, Triaconazole, Gyno-Terazol,R42470

>  <Target> (2,114)
Fungal

>  <Form> (2,114)
free base

>  <CAS> (2,114)
67915-31-5

>  <URL> (2,114)
http://selleckchem.com/products/terconazole.html

$$$$
S5049 Thiocolchicoside.cdx
csChFnd80/02212513432D

 39 42  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    8.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    8.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7617    9.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    5.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3415    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8286    9.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692   11.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    5.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8286   10.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341   11.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0456   12.7720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7415    4.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  9 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  1  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
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 14 20  1  0  0  0  0
 15 36  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 23 20  1  1  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
 27 38  1  1  0  0  0
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 28 30  1  0  0  0  0
 30 32  1  6  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,115)
2898

>  <Formula> (2,115)
C27H33NO10S

>  <MolWeight> (2,115)
563.61662

>  <Cat> (2,115)
S5049

>  <Name> (2,115)
Thiocolchicoside

>  <Synonyms> (2,115)
Thiocolchicine 2-glucoside analog, Coltramyl

>  <Target> (2,115)
GABA Receptor

>  <Form> (2,115)
Phenolic glycosides

>  <CAS> (2,115)
602-41-5

>  <URL> (2,115)
http://selleckchem.com/products/thiocolchicoside.html

$$$$
S5059 Pixantrone Maleate.cdx
csChFnd80/02212513432D

 40 40  0  0  0  0  0  0  0  0999 V2000
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    2.4249    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.1832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  2  0  0  0  0
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M  END
>  <Mol_ID> (2,116)
2903

>  <Formula> (2,116)
C25H27N5O10

>  <MolWeight> (2,116)
557.50938

>  <Cat> (2,116)
S5059

>  <Name> (2,116)
Pixantrone Maleate

>  <Synonyms> (2,116)
BBR-2778

>  <Target> (2,116)
Topoisomerase

>  <Form> (2,116)
dimaleate

>  <CAS> (2,116)
144675-97-8

>  <URL> (2,116)
http://selleckchem.com/products/pixantrone-maleate.html

$$$$
S5083 Lentinan.cdx
csChFnd80/02212513432D

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A   80
n
A   81
n
M  END
>  <Mol_ID> (2,117)
2907

>  <Formula> (2,117)
C42H70O35R2

>  <MolWeight> (2,117)
1134.9842

>  <Cat> (2,117)
S5083

>  <Name> (2,117)
Lentinan

>  <Synonyms> (2,117)
A823605, Bromoduline

>  <Target> (2,117)
Fungal,Immunology & Inflammation related

>  <Form> (2,117)
Polysaccharides

>  <CAS> (2,117)
37339-90-5

>  <URL> (2,117)
http://selleckchem.com/products/lentinan.html

$$$$
S5089 4-Isopropylbenzaldehyde.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,118)
2910

>  <Formula> (2,118)
C10H12O

>  <MolWeight> (2,118)
148.20168

>  <Cat> (2,118)
S5089

>  <Name> (2,118)
4-Isopropylbenzaldehyde

>  <Synonyms> (2,118)
Cuminaldehyde, Cuminic aldehyde, Cuminal

>  <Target> (2,118)
Others

>  <Form> (2,118)
free base

>  <CAS> (2,118)
122-03-2

>  <URL> (2,118)
http://selleckchem.com/products/4-isopropylbenzaldehyde.html

$$$$
S5091 Geranyl acetate.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,119)
2912

>  <Formula> (2,119)
C12H20O2

>  <MolWeight> (2,119)
196.286

>  <Cat> (2,119)
S5091

>  <Name> (2,119)
Geranyl acetate

>  <Synonyms> (2,119)
Geraniol acetate, Geranyl ethanoate

>  <Target> (2,119)
Others

>  <Form> (2,119)
free base

>  <CAS> (2,119)
105-87-3

>  <URL> (2,119)
http://selleckchem.com/products/geranyl-acetate.html

$$$$
S5200 Diaveridine.cdx
csChFnd80/02212513432D

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    4.8587    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7191    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,120)
2915

>  <Formula> (2,120)
C13H16N4O2

>  <MolWeight> (2,120)
260.29174

>  <Cat> (2,120)
S5200

>  <Name> (2,120)
Diaveridine

>  <Synonyms> (2,120)
AI3-23935, CCRIS-3784

>  <Target> (2,120)
DHFR

>  <Form> (2,120)
free base

>  <CAS> (2,120)
5355-16-8

>  <URL> (2,120)
http://selleckchem.com/products/diaveridine.html

$$$$
S5202 Quinocetone.cdx
csChFnd80/02212513432D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6327    4.2006    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6327    1.3902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8434    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    5.5909    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6327    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2652    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6868    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8976    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6868    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1085    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8976    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1085    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  4  2  0  0  0  0
  9  2  1  0  0  0  0
  2  6  1  0  0  0  0
  4  3  1  0  0  0  0
  7  3  1  0  0  0  0
 13  4  1  0  0  0  0
  6  5  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 10  7  1  0  0  0  0
 12  7  2  0  0  0  0
 11 10  2  0  0  0  0
 14 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  2  0  0  0  0
 20 15  2  0  0  0  0
 19 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 19 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,121)
2917

>  <Formula> (2,121)
C18H14N2O3

>  <MolWeight> (2,121)
306.31536

>  <Cat> (2,121)
S5202

>  <Name> (2,121)
Quinocetone

>  <Synonyms> (2,121)
N/A

>  <Target> (2,121)
Bacterial

>  <Form> (2,121)
free base

>  <CAS> (2,121)
81810-66-4

>  <URL> (2,121)
http://selleckchem.com/products/quinocetone.html

$$$$
S5209 Enoxacin Sesquihydrate.cdx
csChFnd80/02212513432D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0541    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    4.8912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9054    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7092    0.4160    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
  5 24  1  0  0  0  0
A   23
?1.5H2O?
M  END
>  <Mol_ID> (2,122)
2920

>  <Formula> (2,122)
C15H17FN4O3R

>  <MolWeight> (2,122)
320.3188832

>  <Cat> (2,122)
S5209

>  <Name> (2,122)
Enoxacin Sesquihydrate

>  <Synonyms> (2,122)
Enoxacin hydrate

>  <Target> (2,122)
Bacterial

>  <Form> (2,122)
sesquihydrate

>  <CAS> (2,122)
84294-96-2

>  <URL> (2,122)
http://selleckchem.com/products/enoxacin-sesquihydrate.html

$$$$
S5210 Sulfamethazine Sodium Salt.cdx
csChFnd80/02212513432D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,123)
2921

>  <Formula> (2,123)
C12H13N4NaO2S

>  <MolWeight> (2,123)
300.31199

>  <Cat> (2,123)
S5210

>  <Name> (2,123)
Sulfamethazine Sodium Salt

>  <Synonyms> (2,123)
Sulfadimethyldiazine Sodium Salt

>  <Target> (2,123)
Anti-infection

>  <Form> (2,123)
sodium salt

>  <CAS> (2,123)
1981-58-4

>  <URL> (2,123)
http://selleckchem.com/products/sulfamethazine-sodium-salt.html

$$$$
S5211 4-Aminosalicylic acid.cdx
csChFnd80/02212513432D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.1858    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1943    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    3.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216    1.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486    3.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    2.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,124)
2922

>  <Formula> (2,124)
C7H7NO3

>  <MolWeight> (2,124)
153.13538

>  <Cat> (2,124)
S5211

>  <Name> (2,124)
4-Aminosalicylic acid

>  <Synonyms> (2,124)
Para-aminosalicylic acid, Aminosalicylic acid, 4-aminosalicylate

>  <Target> (2,124)
Bacterial

>  <Form> (2,124)
free base

>  <CAS> (2,124)
65-49-6

>  <URL> (2,124)
http://selleckchem.com/products/4-aminosalicylic-acid.html

$$$$
GDC-0810.cdx
csChFnd80/02212513432D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    8.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 11  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 13 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 13  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,125)
2925

>  <Formula> (2,125)
C26H20ClFN2O2

>  <MolWeight> (2,125)
446.9006032

>  <Cat> (2,125)
S7855

>  <Name> (2,125)
Brilanestrant (GDC-0810)

>  <Synonyms> (2,125)
ARN-810

>  <Target> (2,125)
Estrogen/progestogen Receptor

>  <Form> (2,125)
free base

>  <CAS> (2,125)
1365888-06-7

>  <URL> (2,125)
http://selleckchem.com/products/brilanestrant-gdc-0810-arn-810.html

$$$$
S5045 Nomilin.cdx
csChFnd80/02212513432D

 39 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,126)
2927

>  <Formula> (2,126)
C28H34O9

>  <MolWeight> (2,126)
514.56416

>  <Cat> (2,126)
S5045

>  <Name> (2,126)
Nomilin

>  <Synonyms> (2,126)
N/A

>  <Target> (2,126)
Apoptosis related

>  <Form> (2,126)
free base

>  <CAS> (2,126)
1063-77-0

>  <URL> (2,126)
http://selleckchem.com/products/nomilin.html

$$$$
S5052 Granisetron.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,127)
2928

>  <Formula> (2,127)
C18H24N4O

>  <MolWeight> (2,127)
312.40936

>  <Cat> (2,127)
S5052

>  <Name> (2,127)
Granisetron

>  <Synonyms> (2,127)
Sancuso, Kevatril, Granisetronum, Sustol

>  <Target> (2,127)
5-HT Receptor

>  <Form> (2,127)
Serotonin 5-HT3 receptor

>  <CAS> (2,127)
109889-09-0

>  <URL> (2,127)
http://selleckchem.com/products/granisetron.html

$$$$
S5058 Revaprazan Hydrochloride.cdx
csChFnd80/02212513432D

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 10  2  1  0  0  0  0
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 11  4  1  0  0  0  0
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 16  5  1  0  0  0  0
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 22  6  1  0  0  0  0
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M  END
>  <Mol_ID> (2,128)
2929

>  <Formula> (2,128)
C22H24ClFN4

>  <MolWeight> (2,128)
398.9041632

>  <Cat> (2,128)
S5058

>  <Name> (2,128)
Revaprazan Hydrochloride

>  <Synonyms> (2,128)
YH1885

>  <Target> (2,128)
ATPase,Proton Pump

>  <Form> (2,128)
HCl

>  <CAS> (2,128)
178307-42-1

>  <URL> (2,128)
http://selleckchem.com/products/revaprazan-hydrochloride.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/02212513432D

 56 59  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,129)
2930

>  <Formula> (2,129)
C40H52Cl2N8O6

>  <MolWeight> (2,129)
811.79688

>  <Cat> (2,129)
S5062

>  <Name> (2,129)
Daclatasvir Dihydrochloride

>  <Synonyms> (2,129)
N/A

>  <Target> (2,129)
HCV Protease

>  <Form> (2,129)
dihydrochloride

>  <CAS> (2,129)
1009119-65-6

>  <URL> (2,129)
https://www.selleckchem.com/products/daclatasvir-dihydrochloride.html

$$$$
S5074 Argatroban Monohydrate.cdx
csChFnd80/02212513432D

 36 37  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    6.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,130)
2932

>  <Formula> (2,130)
C23H38N6O6S

>  <MolWeight> (2,130)
526.64942

>  <Cat> (2,130)
S5074

>  <Name> (2,130)
Argatroban Monohydrate

>  <Synonyms> (2,130)
Argatroban hydrate, Argipidine,MCI-9038 Monohydrate

>  <Target> (2,130)
Thrombin

>  <Form> (2,130)
Thrombin inhibitors

>  <CAS> (2,130)
141396-28-3

>  <URL> (2,130)
http://selleckchem.com/products/argatroban-monohydrate.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/02212513432D

 34 35  0  0  0  0  0  0  0  0999 V2000
   16.9741    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 22 23  1  0  0  0  0
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  3 10  1  0  0  0  0
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M  END
>  <Mol_ID> (2,131)
2934

>  <Formula> (2,131)
C21H17ClF4N4O4

>  <MolWeight> (2,131)
500.8306928

>  <Cat> (2,131)
S5077

>  <Name> (2,131)
Regorafenib (BAY-734506) Monohydrate

>  <Synonyms> (2,131)
Fluoro-sorafenib, Resihance, Stivarga, regorafaenib monohydrate

>  <Target> (2,131)
c-Kit,c-RET,PDGFR,Raf,VEGFR

>  <Form> (2,131)
monohydrate

>  <CAS> (2,131)
1019206-88-2

>  <URL> (2,131)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S5304 2-Acetylphenothiazine.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,132)
2942

>  <Formula> (2,132)
C14H11NOS

>  <MolWeight> (2,132)
241.30824

>  <Cat> (2,132)
S5304

>  <Name> (2,132)
2-Acetylphenothiazine (ML171)

>  <Synonyms> (2,132)
2-APT

>  <Target> (2,132)
NADPH-oxidase

>  <Form> (2,132)
free base

>  <CAS> (2,132)
6631-94-3

>  <URL> (2,132)
http://selleckchem.com/products/2-acetylphenothiazine-ml171.html

$$$$
S4862 Squalene.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,133)
2946

>  <Formula> (2,133)
C30H50

>  <MolWeight> (2,133)
410.718

>  <Cat> (2,133)
S4862

>  <Name> (2,133)
Squalene

>  <Synonyms> (2,133)
Spinacene, Supraene, trans-Squalene

>  <Target> (2,133)
Fungal

>  <Form> (2,133)
free base

>  <CAS> (2,133)
111-02-4

>  <URL> (2,133)
http://selleckchem.com/products/squalene.html

$$$$
S4941 Farnesol.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,134)
2947

>  <Formula> (2,134)
C15H26O

>  <MolWeight> (2,134)
222.36634

>  <Cat> (2,134)
S4941

>  <Name> (2,134)
Farnesol

>  <Synonyms> (2,134)
N/A

>  <Target> (2,134)
Antibiotics

>  <Form> (2,134)
free base

>  <CAS> (2,134)
4602-84-0

>  <URL> (2,134)
http://selleckchem.com/products/farnesol.html

$$$$
S4957 Linalool.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,135)
2949

>  <Formula> (2,135)
C10H18O

>  <MolWeight> (2,135)
154.24932

>  <Cat> (2,135)
S4957

>  <Name> (2,135)
Linalool

>  <Synonyms> (2,135)
Phantol

>  <Target> (2,135)
NMDAR

>  <Form> (2,135)
free base

>  <CAS> (2,135)
78-70-6

>  <URL> (2,135)
http://selleckchem.com/products/linalool.html

$$$$
S5027 Mebeverine Hydrochloride.cdx
csChFnd80/02212513432D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  1  0  0  0  0
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M  END
>  <Mol_ID> (2,136)
2955

>  <Formula> (2,136)
C25H36ClNO5

>  <MolWeight> (2,136)
466.01004

>  <Cat> (2,136)
S5027

>  <Name> (2,136)
Mebeverine Hydrochloride

>  <Synonyms> (2,136)
Duspatalin Hydrochloride, Duspatal Hydrochloride, Colofac Hydrochloride

>  <Target> (2,136)
Others

>  <Form> (2,136)
hydrochloride

>  <CAS> (2,136)
2753-45-9

>  <URL> (2,136)
http://selleckchem.com/products/mebeverine-hydrochlo.html

$$$$
S5029 Etofylline.cdx
csChFnd80/02212513432D

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    3.6381    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2133    3.4986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,137)
2956

>  <Formula> (2,137)
C9H12N4O3

>  <MolWeight> (2,137)
224.21658

>  <Cat> (2,137)
S5029

>  <Name> (2,137)
Etofylline

>  <Synonyms> (2,137)
Aethophyllinum, Cordalin, Oxyphylline

>  <Target> (2,137)
Others

>  <Form> (2,137)
Methylxanthines

>  <CAS> (2,137)
519-37-9

>  <URL> (2,137)
http://selleckchem.com/products/etofylline.html

$$$$
S5032 Mephenesin.cdx
csChFnd80/02212513432D

 13 13  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,138)
2957

>  <Formula> (2,138)
C10H14O3

>  <MolWeight> (2,138)
182.21636

>  <Cat> (2,138)
S5032

>  <Name> (2,138)
Mephenesin

>  <Synonyms> (2,138)
Decontractyl, Cresoxydiol, Memphenesin, Mephedan

>  <Target> (2,138)
NMDAR

>  <Form> (2,138)
free base

>  <CAS> (2,138)
59-47-2

>  <URL> (2,138)
http://selleckchem.com/products/mephenesin.html

$$$$
S5040 Tiamulin.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,139)
2959

>  <Formula> (2,139)
C28H47NO4S

>  <MolWeight> (2,139)
493.74208

>  <Cat> (2,139)
S5040

>  <Name> (2,139)
Tiamulin

>  <Synonyms> (2,139)
N/A

>  <Target> (2,139)
Ribosomal Peptidyl Transferase

>  <Form> (2,139)
free base

>  <CAS> (2,139)
55297-95-5

>  <URL> (2,139)
http://selleckchem.com/products/tiamulin.html

$$$$
S5082VitaminK2.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,140)
2965

>  <Formula> (2,140)
C31H40O2

>  <MolWeight> (2,140)
444.6481

>  <Cat> (2,140)
S5082

>  <Name> (2,140)
Vitamin K2

>  <Synonyms> (2,140)
Menaquinone

>  <Target> (2,140)
Vitamin

>  <Form> (2,140)
free base

>  <CAS> (2,140)
863-61-6

>  <URL> (2,140)
http://selleckchem.com/products/vitamin-k2.html

$$$$
S5306 Forchlorfenuron.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,141)
2970

>  <Formula> (2,141)
C12H10ClN3O

>  <MolWeight> (2,141)
247.6803

>  <Cat> (2,141)
S5306

>  <Name> (2,141)
Forchlorfenuron (CPPU)

>  <Synonyms> (2,141)
KT-30

>  <Target> (2,141)
Others

>  <Form> (2,141)
free base

>  <CAS> (2,141)
68157-60-8

>  <URL> (2,141)
http://selleckchem.com/products/forchlorfenuron.html

$$$$
S5060 Metadoxine.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,142)
2982

>  <Formula> (2,142)
C13H18N2O6

>  <MolWeight> (2,142)
298.29182

>  <Cat> (2,142)
S5060

>  <Name> (2,142)
Metadoxine

>  <Synonyms> (2,142)
Metadoxil, Metasin, pyridoxine-pyrrolidone carboxylat

>  <Target> (2,142)
5-HT Receptor

>  <Form> (2,142)
salt

>  <CAS> (2,142)
74536-44-0

>  <URL> (2,142)
http://selleckchem.com/products/metadoxine.html

$$$$
S5269 J147.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,143)
2988

>  <Formula> (2,143)
C18H17F3N2O2

>  <MolWeight> (2,143)
350.3349896

>  <Cat> (2,143)
S5269

>  <Name> (2,143)
J147

>  <Synonyms> (2,143)
N/A

>  <Target> (2,143)
MAO

>  <Form> (2,143)
free base

>  <CAS> (2,143)
1146963-51-0

>  <URL> (2,143)
http://selleckchem.com/products/j147.html

$$$$
S5273 Canrenone.cdx
csChFnd80/02212513432D

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    8.1535    6.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284    2.1168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7948    4.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871    7.5609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113    2.7975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0284    0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    2.1622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8897    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715    1.5103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789    3.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    1.4277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  6  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  1  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  6  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,144)
2989

>  <Formula> (2,144)
C22H28O3

>  <MolWeight> (2,144)
340.45592

>  <Cat> (2,144)
S5273

>  <Name> (2,144)
Canrenone

>  <Synonyms> (2,144)
Aldadiene, SC-9376, RP-11614, 6,7-Dehydro-7¦Á-desthioacetylspironolactone

>  <Target> (2,144)
Mineralocorticoid Receptor

>  <Form> (2,144)
free base

>  <CAS> (2,144)
976-71-6

>  <URL> (2,144)
http://selleckchem.com/products/canrenone.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/02212513432D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.3849    5.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    5.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662    4.0557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5592    6.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    5.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    3.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    2.9478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3717    7.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    7.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1143    5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    2.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0133    1.8154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2045    2.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1285    7.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    9.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674    0.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    1.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.1273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    2.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    5.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,145)
2993

>  <Formula> (2,145)
C10H16N5O8P

>  <MolWeight> (2,145)
365.236501

>  <Cat> (2,145)
S5284

>  <Name> (2,145)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (2,145)
5'-Adenylic acid, 5'-AMP

>  <Target> (2,145)
AMPK

>  <Form> (2,145)
hydrate

>  <CAS> (2,145)
18422-05-4

>  <URL> (2,145)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5308 7-(Diethylamino)coumarin-3-carboxylic acid.cdx
csChFnd80/02212513432D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0068    4.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0068    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2232    4.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    4.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    2.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2232    2.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470    4.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    4.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6477    4.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466    2.0836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6670    2.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8019    4.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6477    6.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421    2.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,146)
2994

>  <Formula> (2,146)
C14H15NO4

>  <MolWeight> (2,146)
261.2732

>  <Cat> (2,146)
S5308

>  <Name> (2,146)
7-(Diethylamino)coumarin-3-carboxylic acid

>  <Synonyms> (2,146)
7-DCCA

>  <Target> (2,146)
Others

>  <Form> (2,146)
free base

>  <CAS> (2,146)
50995-74-9

>  <URL> (2,146)
http://selleckchem.com/products/7-diethylamino-coumarin-3-carboxylic-acid.html

$$$$
S5310 4,4'-DIMETHOXYBENZIL.cdx
csChFnd80/02212513432D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8607    2.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0786    2.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538    2.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897    0.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359    2.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    4.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5145    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    4.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7325    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9282    2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9393    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1573    0.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3641    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,147)
2995

>  <Formula> (2,147)
C16H14O4

>  <MolWeight> (2,147)
270.27996

>  <Cat> (2,147)
S5310

>  <Name> (2,147)
4,4'-Dimethoxybenzil

>  <Synonyms> (2,147)
p-Anisil

>  <Target> (2,147)
Others

>  <Form> (2,147)
free base

>  <CAS> (2,147)
1226-42-2

>  <URL> (2,147)
http://selleckchem.com/products/dimethoxybenzil.html

$$$$
S5312  Urolithin A.cdx
csChFnd80/02212513432D

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.0494    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2490    5.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2576    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572    6.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  2  7  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
  5 15  2  0  0  0  0
 12 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,148)
2997

>  <Formula> (2,148)
C13H8O4

>  <MolWeight> (2,148)
228.20022

>  <Cat> (2,148)
S5312

>  <Name> (2,148)
Urolithin A

>  <Synonyms> (2,148)
3,8-Dihydroxy Urolithin; 2',7-Dihydroxy-3,4-benzocoumarin

>  <Target> (2,148)
Mitophagy

>  <Form> (2,148)
free base

>  <CAS> (2,148)
1143-70-0

>  <URL> (2,148)
http://selleckchem.com/products/urolithin-a.html

$$$$
S5315  PRT4165.cdx
csChFnd80/02212513432D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.1014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
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BMI-1,E3 Ligase

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free base

>  <CAS> (2,149)
31083-55-3

>  <URL> (2,149)
http://selleckchem.com/products/prt4165.html

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1,2,4,5-Benzenetetraamine tetrahydrochloride, FAK inhibitor 14

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FAK

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tetrahydrochloride

>  <CAS> (2,150)
4506-66-5

>  <URL> (2,150)
http://selleckchem.com/products/y15.html

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Cisapride (R 51619)

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Kaudalit, Kinestase, Prepulsid, Presid, Pridesia, Propulsid

>  <Target> (2,151)
5-HT Receptor

>  <Form> (2,151)
Benzamide 

>  <CAS> (2,151)
81098-60-4

>  <URL> (2,151)
http://selleckchem.com/products/cisapride.html

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UNC-926

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Epigenetic Reader Domain

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free base

>  <CAS> (2,152)
1184136-10-4

>  <URL> (2,152)
http://selleckchem.com/products/unc-926.html

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Akt

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free base

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871361-88-5

>  <URL> (2,153)
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>  <Synonyms> (2,154)
N/A

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ROS

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148081-72-5

>  <URL> (2,154)
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  6  1  2  0  0  0  0
  2  6  1  0  0  0  0
  5  2  2  0  0  0  0
  4  3  2  0  0  0  0
  8  3  1  0  0  0  0
  7  4  1  0  0  0  0
  5  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
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 17 15  1  0  0  0  0
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M  END
>  <Mol_ID> (2,155)
3014

>  <Formula> (2,155)
C12H17N5O

>  <MolWeight> (2,155)
247.29628

>  <Cat> (2,155)
S5316

>  <Name> (2,155)
NU2058

>  <Synonyms> (2,155)
O(6)-Cyclohexylmethylguanine

>  <Target> (2,155)
CDK

>  <Form> (2,155)
free base

>  <CAS> (2,155)
161058-83-9

>  <URL> (2,155)
http://selleckchem.com/products/nu2058.html

$$$$
S5318 Acacetin.cdx
csChFnd80/02212513432D

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    3.6500    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7138    4.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9318    6.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1470    5.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
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 11 13  1  0  0  0  0
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 13 15  2  0  0  0  0
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 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,156)
3016

>  <Formula> (2,156)
C16H12O5

>  <MolWeight> (2,156)
284.26348

>  <Cat> (2,156)
S5318

>  <Name> (2,156)
Acacetin

>  <Synonyms> (2,156)
Linarigenin, 5,7-dihydroxy-4'-methoxyflavone, 4'-Methoxyapigenin

>  <Target> (2,156)
Immunology & Inflammation related

>  <Form> (2,156)
free base

>  <CAS> (2,156)
480-44-4

>  <URL> (2,156)
http://selleckchem.com/products/acacetin.html

$$$$
S5490 Disopyramide.cdx
csChFnd80/02212513432D

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    4.0124    6.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5876    2.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  0  0  0  0
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  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
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  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,157)
3017

>  <Formula> (2,157)
C21H29N3O

>  <MolWeight> (2,157)
339.47446

>  <Cat> (2,157)
S5490

>  <Name> (2,157)
Disopyramide

>  <Synonyms> (2,157)
N/A

>  <Target> (2,157)
Sodium Channel

>  <Form> (2,157)
Antiarrhythmic agent 

>  <CAS> (2,157)
3737-09-5

>  <URL> (2,157)
http://selleckchem.com/products/disopyramide.html

$$$$
S5233 Fenretinide.cdx
csChFnd80/02212513432D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.4121    2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    2.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1087    3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  8  1  0  0  0  0
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  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
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M  END
>  <Mol_ID> (2,158)
3018

>  <Formula> (2,158)
C26H33NO2

>  <MolWeight> (2,158)
391.54572

>  <Cat> (2,158)
S5233

>  <Name> (2,158)
Fenretinide (NSC 374551)

>  <Synonyms> (2,158)
4-hydroxy(phenyl)retinamide, 4-HPR, MK-4016

>  <Target> (2,158)
Retinoid Receptor

>  <Form> (2,158)
free base

>  <CAS> (2,158)
65646-68-6

>  <URL> (2,158)
http://selleckchem.com/products/fenretinide.html

$$$$
S5271 Suloctidil.cdx
csChFnd80/02212513432D

 23 23  0  0  0  0  0  0  0  0999 V2000
    6.0640    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6544    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4897    2.1142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6544    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,159)
3022

>  <Formula> (2,159)
C20H35NOS

>  <MolWeight> (2,159)
337.563

>  <Cat> (2,159)
S5271

>  <Name> (2,159)
Suloctidil

>  <Synonyms> (2,159)
N/A

>  <Target> (2,159)
Fungal

>  <Form> (2,159)
free base

>  <CAS> (2,159)
54767-75-8

>  <URL> (2,159)
http://selleckchem.com/products/suloctidil.html

$$$$
S5279 Fendiline hydrochloride.cdx
csChFnd80/02212513432D

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    7.2031    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,160)
3023

>  <Formula> (2,160)
C23H26ClN

>  <MolWeight> (2,160)
351.91224

>  <Cat> (2,160)
S5279

>  <Name> (2,160)
Fendiline hydrochloride

>  <Synonyms> (2,160)
N/A

>  <Target> (2,160)
Calcium Channel,Ras

>  <Form> (2,160)
hydrochloride

>  <CAS> (2,160)
13636-18-5

>  <URL> (2,160)
http://selleckchem.com/products/fendiline-hydrochloride.html

$$$$
S5286 Ramatroban.cdx
csChFnd80/02212513432D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.9247    5.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243    4.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    6.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374    6.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926    3.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1367    3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    5.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    7.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456    5.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1611    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3494    4.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    5.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316    7.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5539    6.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    6.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7611    5.7699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4591    6.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0638    4.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9694    5.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7475    8.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8473    6.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4477    9.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5476    8.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8444    9.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5420   10.6207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  6  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,161)
3025

>  <Formula> (2,161)
C21H21FN2O4S

>  <MolWeight> (2,161)
416.4658432

>  <Cat> (2,161)
S5286

>  <Name> (2,161)
Ramatroban

>  <Synonyms> (2,161)
BAY u 3405

>  <Target> (2,161)
Prostaglandin Receptor

>  <Form> (2,161)
free base

>  <CAS> (2,161)
116649-85-5

>  <URL> (2,161)
http://selleckchem.com/products/ramatroban.html

$$$$
S5293 Nimustine Hydrochloride.cdx
csChFnd80/02212513432D

 19 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 14  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,162)
3029

>  <Formula> (2,162)
C9H14Cl2N6O2

>  <MolWeight> (2,162)
309.15246

>  <Cat> (2,162)
S5293

>  <Name> (2,162)
Nimustine Hydrochloride

>  <Synonyms> (2,162)
Nidran hydrochloride

>  <Target> (2,162)
DNA/RNA Synthesis

>  <Form> (2,162)
hydrochloride

>  <CAS> (2,162)
55661-38-6

>  <URL> (2,162)
http://selleckchem.com/products/nimustine-hydrochloride.html

$$$$
S5297 Vidarabine monohydrate.cdx
csChFnd80/02212513432D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.1810    6.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    7.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396    5.6018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3610    8.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    8.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    6.6489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    5.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    4.4758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2016    9.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369    9.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9393    7.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    3.7712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7177    3.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.9415    8.7566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   10.8537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1880    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  1  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,163)
3032

>  <Formula> (2,163)
C10H15N5O5

>  <MolWeight> (2,163)
285.2566

>  <Cat> (2,163)
S5297

>  <Name> (2,163)
Vidarabine monohydrate

>  <Synonyms> (2,163)
Spongoadenosine monohydrate, Vira-A monohydrate

>  <Target> (2,163)
DNA/RNA Synthesis

>  <Form> (2,163)
hydrate

>  <CAS> (2,163)
24356-66-9

>  <URL> (2,163)
http://selleckchem.com/products/vidarabine-monohydrate.html

$$$$
S5298 Amoxicillin trihydrate.cdx
csChFnd80/02212513432D

 29 28  0  0  0  0  0  0  0  0999 V2000
   17.2020    7.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1920    6.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7536    4.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5718    3.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6081    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6162    4.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7439    2.5076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4144    2.9461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1883    1.5644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0089    2.9576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0189    1.9676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6658    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6759    1.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0382    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3236    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9612    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090    3.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6190    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3336    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3124    3.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5626    6.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   29.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   19.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 15 21  2  0  0  0  0
 12 22  2  0  0  0  0
  3 23  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
  2 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,164)
3033

>  <Formula> (2,164)
C16H25N3O8S

>  <MolWeight> (2,164)
419.45

>  <Cat> (2,164)
S5298

>  <Name> (2,164)
Amoxicillin trihydrate

>  <Synonyms> (2,164)
Amoxil trihydrate, Amoxipen trihydrate, Moxaline trihydrate

>  <Target> (2,164)
Antibiotics,Bacterial

>  <Form> (2,164)
trihydrate

>  <CAS> (2,164)
61336-70-7

>  <URL> (2,164)
http://selleckchem.com/products/amoxicillin-trihydrate.html

$$$$
S5345 Nerolidol.cdx
csChFnd80/02212513432D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,165)
3042

>  <Formula> (2,165)
C15H26O

>  <MolWeight> (2,165)
222.36634

>  <Cat> (2,165)
S5345

>  <Name> (2,165)
Nerolidol

>  <Synonyms> (2,165)
Peruviol

>  <Target> (2,165)
Parasite

>  <Form> (2,165)
free base

>  <CAS> (2,165)
7212-44-4

>  <URL> (2,165)
http://selleckchem.com/products/nerolidol.html

$$$$
S5447 Triprolidine hydrochloride monohydrate.cdx
csChFnd80/02212513432D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6234    5.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    6.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    6.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    3.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    7.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    5.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    8.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    6.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    6.3065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    5.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4159    7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5100    6.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7945    7.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0921    2.3496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9065    0.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,166)
3051

>  <Formula> (2,166)
C19H25ClN2O

>  <MolWeight> (2,166)
332.8676

>  <Cat> (2,166)
S5447

>  <Name> (2,166)
Triprolidine Hydrochloride

>  <Synonyms> (2,166)
N/A

>  <Target> (2,166)
Histamine Receptor

>  <Form> (2,166)
hydrochloride, hydrate

>  <CAS> (2,166)
6138-79-0

>  <URL> (2,166)
http://selleckchem.com/products/triprolidine-hydrochloride.html

$$$$
S5479 Cloperastine hydrochloride.cdx
csChFnd80/02212513432D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6526    2.8106    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8649    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    4.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    2.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313    2.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    7.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    0.0276    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    6.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    8.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295    7.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3025    9.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295    8.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5455    3.3321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,167)
3053

>  <Formula> (2,167)
C20H25Cl2NO

>  <MolWeight> (2,167)
366.3246

>  <Cat> (2,167)
S5479

>  <Name> (2,167)
Cloperastine hydrochloride

>  <Synonyms> (2,167)
HT-11 hydrochloride

>  <Target> (2,167)
Histamine Receptor

>  <Form> (2,167)
hydrochloride

>  <CAS> (2,167)
14984-68-0

>  <URL> (2,167)
http://selleckchem.com/products/cloperastine-hydrochloride.html

$$$$
S5481 Molindone hydrochloride.cdx
csChFnd80/02212513432D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8866    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911    4.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    4.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911    2.3598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0206    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    4.1805    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6416    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4206    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    6.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    6.2764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    6.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    8.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    8.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    9.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,168)
3054

>  <Formula> (2,168)
C16H25ClN2O2

>  <MolWeight> (2,168)
312.8349

>  <Cat> (2,168)
S5481

>  <Name> (2,168)
Molindone hydrochloride

>  <Synonyms> (2,168)
N/A

>  <Target> (2,168)
Dopamine Receptor

>  <Form> (2,168)
hydrochloride

>  <CAS> (2,168)
15622-65-8

>  <URL> (2,168)
http://selleckchem.com/products/molindone-hydrochloride.html

$$$$
S5492 Econazole.cdx
csChFnd80/02212513432D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    3.7835    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    6.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4866    1.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    6.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0023    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7023    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5832    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,169)
3055

>  <Formula> (2,169)
C18H15Cl3N2O

>  <MolWeight> (2,169)
381.6835

>  <Cat> (2,169)
S5492

>  <Name> (2,169)
Econazole

>  <Synonyms> (2,169)
N/A

>  <Target> (2,169)
Bacterial

>  <Form> (2,169)
free base

>  <CAS> (2,169)
27220-47-9

>  <URL> (2,169)
http://selleckchem.com/products/econazole.html

$$$$
S5498 Betahistine mesylate.cdx
csChFnd80/02212513432D

 20 18  0  0  0  0  0  0  0  0999 V2000
    2.4443    6.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    7.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    5.6496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    5.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    8.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    6.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915    5.7981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996    6.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4397    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,170)
3057

>  <Formula> (2,170)
C10H20N2O6S2

>  <MolWeight> (2,170)
328.4056

>  <Cat> (2,170)
S5498

>  <Name> (2,170)
Betahistine mesylate

>  <Synonyms> (2,170)
N/A

>  <Target> (2,170)
Histamine Receptor

>  <Form> (2,170)
dimethanesulfonate

>  <CAS> (2,170)
54856-23-4

>  <URL> (2,170)
http://selleckchem.com/products/betahistine-mesylate.html

$$$$
ISO-1.cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    9.0776    0.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4776    0.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1776    1.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4776    2.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0776    2.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3776    1.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    1.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    2.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    1.0764    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1547    0.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5776    1.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,171)
3060

>  <Formula> (2,171)
C12H13NO4

>  <MolWeight> (2,171)
235.23592

>  <Cat> (2,171)
S7732

>  <Name> (2,171)
ISO-1

>  <Synonyms> (2,171)
MIF Antagonist

>  <Target> (2,171)
MIF

>  <Form> (2,171)
free base

>  <CAS> (2,171)
478336-92-4

>  <URL> (2,171)
http://selleckchem.com/products/iso-1.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/02212513432D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    1.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 10 19  1  6  0  0  0
 12 20  1  1  0  0  0
  9 21  1  1  0  0  0
 11 22  1  6  0  0  0
  5 23  1  1  0  0  0
 17 24  2  0  0  0  0
 24 25  1  4  0  0  0
 16 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,172)
3062

>  <Formula> (2,172)
C21H28O2

>  <MolWeight> (2,172)
312.44582

>  <Cat> (2,172)
S3792

>  <Name> (2,172)
Guggulsterone E&Z

>  <Synonyms> (2,172)
N/A

>  <Target> (2,172)
FXR

>  <Form> (2,172)
free base

>  <CAS> (2,172)
95975-55-6

>  <URL> (2,172)
http://selleckchem.com/products/guggulsterone.html

$$$$
S3805 Stevioside.cdx
csChFnd80/02212513432D

 58 64  0  0  0  0  0  0  0  0999 V2000
   10.1410    8.2935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9860    8.9824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3041    8.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4407    7.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1327    6.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326    8.3079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9943   10.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2928   10.2926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7876    9.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8537    6.9734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6780    8.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1383   10.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7412   11.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902    6.2892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5145    8.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4208   13.1588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5356    6.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3540   14.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4556   15.6032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5906   14.3823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1686    3.6732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6506   15.6206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8873   15.5943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1364   16.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0517   14.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    3.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663    2.4791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4179   16.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2579   15.6293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6252   16.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1098   13.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    2.4412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1655    1.2516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2662    2.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7145   18.0358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5642   16.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5489   14.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6953    2.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826    0.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2925   18.0447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4524   19.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1423   16.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2148   19.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6 54  1  6  0  0  0
 15 55  1  0  0  0  0
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 19 57  2  0  0  0  0
  9 58  2  0  0  0  0
M  END
>  <Mol_ID> (2,173)
3063

>  <Formula> (2,173)
C38H60O18

>  <MolWeight> (2,173)
804.8722

>  <Cat> (2,173)
S3805

>  <Name> (2,173)
Stevioside

>  <Synonyms> (2,173)
N/A

>  <Target> (2,173)
Others

>  <Form> (2,173)
free base

>  <CAS> (2,173)
57817-89-7

>  <URL> (2,173)
http://selleckchem.com/products/stevioside.html

$$$$
S4833 Cefoxitin sodium.cdx
csChFnd80/02212513432D

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.6520    4.7120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2522    4.7335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6736    6.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519    4.6904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6305    3.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    6.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    4.0523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787    7.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7331    3.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4074    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    6.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    4.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1329    3.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0145    2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8142    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 15  1  0  0  0  0
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 21 24  1  0  0  0  0
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M  END
>  <Mol_ID> (2,174)
3065

>  <Formula> (2,174)
C16H16N3NaO7S2

>  <MolWeight> (2,174)
449.43391

>  <Cat> (2,174)
S4833

>  <Name> (2,174)
Cefoxitin sodium

>  <Synonyms> (2,174)
N/A

>  <Target> (2,174)
Antibiotics,Bacterial

>  <Form> (2,174)
sodium salt

>  <CAS> (2,174)
33564-30-6

>  <URL> (2,174)
http://selleckchem.com/products/cefoxitin-sodium.html

$$$$
S5069 Dabrafenib Mesylate.cdx
csChFnd80/02212513432D

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 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
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M  END
>  <Mol_ID> (2,175)
3075

>  <Formula> (2,175)
C24H24F3N5O5S3

>  <MolWeight> (2,175)
615.6680696

>  <Cat> (2,175)
S5069

>  <Name> (2,175)
Dabrafenib Mesylate

>  <Synonyms> (2,175)
GSK2118436 Mesylate

>  <Target> (2,175)
Raf

>  <Form> (2,175)
mesylate

>  <CAS> (2,175)
1195768-06-9

>  <URL> (2,175)
http://selleckchem.com/products/dabrafenib-mesylate.html

$$$$
S5153 Tetrahydroberberine.cdx
csChFnd80/02212513432D

 25 29  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,176)
3077

>  <Formula> (2,176)
C20H21NO4

>  <MolWeight> (2,176)
339.38504

>  <Cat> (2,176)
S5153

>  <Name> (2,176)
Tetrahydroberberine

>  <Synonyms> (2,176)
Canadine

>  <Target> (2,176)
5-HT Receptor,ADC Cytotoxin,Dopamine Receptor

>  <Form> (2,176)
free base

>  <CAS> (2,176)
522-97-4

>  <URL> (2,176)
http://selleckchem.com/products/tetrahydroberberine.html

$$$$
S5325 Nitisinone.cdx
csChFnd80/02212513432D

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  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
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  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
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 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,177)
3080

>  <Formula> (2,177)
C14H10F3NO5

>  <MolWeight> (2,177)
329.2281096

>  <Cat> (2,177)
S5325

>  <Name> (2,177)
Nitisinone

>  <Synonyms> (2,177)
NTBC, Nitisone, SC0735

>  <Target> (2,177)
Others

>  <Form> (2,177)
free base

>  <CAS> (2,177)
104206-65-7

>  <URL> (2,177)
http://selleckchem.com/products/nitisinone.html

$$$$
S5327 Meisoindigo.cdx
csChFnd80/02212513432D

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 13  4  1  0  0  0  0
  4  8  1  0  0  0  0
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  8  6  2  0  0  0  0
 14  6  1  0  0  0  0
  7 10  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
 18 14  2  0  0  0  0
 15 19  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,178)
3081

>  <Formula> (2,178)
C17H12N2O2

>  <MolWeight> (2,178)
276.28938

>  <Cat> (2,178)
S5327

>  <Name> (2,178)
Meisoindigo

>  <Synonyms> (2,178)
N-Methylisoindigotin, Methylisoindigotin, Dian III

>  <Target> (2,178)
Others

>  <Form> (2,178)
free base

>  <CAS> (2,178)
97207-47-1

>  <URL> (2,178)
http://selleckchem.com/products/meisoindigo.html

$$$$
S5341 Metroprolol succinate.cdx
csChFnd80/02212513432D

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    9.7501    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9643    2.8054    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   12.1759    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5942    4.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8066    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3818    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0191    4.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1693    4.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3818    6.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2315    5.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0191    3.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    7.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2903    6.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    8.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5002    8.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    5.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619    7.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7089    7.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    6.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    8.3663    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6365    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    7.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    9.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    6.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3476    8.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5598    7.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7723    8.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5598    6.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
M  END
>  <Mol_ID> (2,179)
3083

>  <Formula> (2,179)
C34H56N2O10

>  <MolWeight> (2,179)
652.81584

>  <Cat> (2,179)
S5341

>  <Name> (2,179)
Metroprolol succinate

>  <Synonyms> (2,179)
Metoprolol succinate

>  <Target> (2,179)
Adrenergic Receptor

>  <Form> (2,179)
succinate

>  <CAS> (2,179)
98418-47-4

>  <URL> (2,179)
http://selleckchem.com/products/metroprolol-succinate.html

$$$$
S5158 alpha-Naphthoflavone.cdx
csChFnd80/02212513432D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 13  2  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,180)
3088

>  <Formula> (2,180)
C19H12O2

>  <MolWeight> (2,180)
272.29738

>  <Cat> (2,180)
S5158

>  <Name> (2,180)
alpha-Naphthoflavone

>  <Synonyms> (2,180)
7,8-benzoflavone

>  <Target> (2,180)
Aromatase

>  <Form> (2,180)
free base

>  <CAS> (2,180)
604-59-1

>  <URL> (2,180)
http://selleckchem.com/products/alpha-naphthoflavone.html

$$$$
S5234 Nintedanib Ethanesulfonate Salt.cdx
csChFnd80/02212513432D

 46 49  0  0  0  0  0  0  0  0999 V2000
    7.3937    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363    6.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840    5.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4941    6.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    8.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    8.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987    7.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    5.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    6.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1242    9.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4936    9.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4303    8.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    7.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262   10.8811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2956   11.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6579   12.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2855   10.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6378   10.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6278    9.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9801    9.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3424   11.2693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3525   12.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0002   11.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6947   11.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9362   11.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4689    4.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6813    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2565    4.0011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9565    2.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5565    5.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0440    3.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 10  1  0  0  0  0
  2 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 31 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 39  1  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  0  0  0  0
  3 14  2  0  0  0  0
 12 40  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (2,181)
3090

>  <Formula> (2,181)
C33H39N5O7S

>  <MolWeight> (2,181)
649.75706

>  <Cat> (2,181)
S5234

>  <Name> (2,181)
Nintedanib Ethanesulfonate Salt

>  <Synonyms> (2,181)
Intedanib, BIBF 1120

>  <Target> (2,181)
FGFR,PDGFR,VEGFR

>  <Form> (2,181)
ethanesulfonate

>  <CAS> (2,181)
656247-18-6

>  <URL> (2,181)
http://selleckchem.com/products/nintedanib-ethanesulfonate-salt.html

$$$$
S5242 Cediranib Maleate.cdx
csChFnd80/02212513432D

 41 44  0  0  0  0  0  0  0  0999 V2000
   10.8290    3.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    3.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    7.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    7.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    7.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1036    7.8882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2500    9.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6194    9.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3194    8.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3826    7.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    9.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    9.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    5.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    3.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    5.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    3.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    7.1882    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7509    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9633    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7509    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9591    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9633    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1715    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9591    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1673    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 14 15  1  0  0  0  0
  8 11  1  0  0  0  0
 20 21  1  0  0  0  0
  7 20  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 23 31  1  0  0  0  0
 26 31  2  0  0  0  0
 24 32  1  0  0  0  0
 27 33  1  0  0  0  0
 22 28  1  0  0  0  0
  4 22  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
M  END
>  <Mol_ID> (2,182)
3092

>  <Formula> (2,182)
C29H31FN4O7

>  <MolWeight> (2,182)
566.5774432

>  <Cat> (2,182)
S5242

>  <Name> (2,182)
Cediranib Maleate

>  <Synonyms> (2,182)
AZD-2171 maleate

>  <Target> (2,182)
VEGFR

>  <Form> (2,182)
maleate

>  <CAS> (2,182)
857036-77-2

>  <URL> (2,182)
http://selleckchem.com/products/cediranib-maleate.html

$$$$
S5256 Benproperine phosphate.cdx
csChFnd80/02212513432D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4512    0.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    0.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    2.8212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    2.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    4.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0742    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    4.9179    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2608    0.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    2.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    6.3168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0923    4.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    6.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    6.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0998    8.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    8.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8795    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1205    4.0206    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.5205    4.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1205    2.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7205    4.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1205    5.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,183)
3093

>  <Formula> (2,183)
C21H30NO5P

>  <MolWeight> (2,183)
407.440361

>  <Cat> (2,183)
S5256

>  <Name> (2,183)
Benproperine phosphate

>  <Synonyms> (2,183)
Blascorid, Pirexyl phosphate

>  <Target> (2,183)
Actin,Microtubule Associated

>  <Form> (2,183)
phosphate

>  <CAS> (2,183)
19428-14-9

>  <URL> (2,183)
http://selleckchem.com/products/benproperine-phosphate.html

$$$$
S5281 Dapiprazole Hydrochloride.cdx
csChFnd80/02212513432D

 25 27  0  0  0  0  0  0  0  0999 V2000
   13.2559    6.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9055    6.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    5.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2667    4.0540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6172    3.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6119    4.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4986    2.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3744    1.7913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6838    2.2867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1002    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002    1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002    1.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    1.6043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    1.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    0.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    2.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    4.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6999    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,184)
3096

>  <Formula> (2,184)
C19H28ClN5

>  <MolWeight> (2,184)
361.91212

>  <Cat> (2,184)
S5281

>  <Name> (2,184)
Dapiprazole Hydrochloride

>  <Synonyms> (2,184)
Glamidolo Hydrochloride, Reversil Hydrochloride

>  <Target> (2,184)
Adrenergic Receptor

>  <Form> (2,184)
hydrochloride

>  <CAS> (2,184)
72822-13-0

>  <URL> (2,184)
http://selleckchem.com/products/dapiprazole-hydrochloride.html

$$$$
S5319 AWD 131-138.cdx
csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8743    6.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392    7.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    7.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088    6.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    5.5908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017    5.9859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    8.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170    8.8712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841   10.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   11.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671   11.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    2.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334    1.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
  3  9  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,185)
3097

>  <Formula> (2,185)
C13H14ClN3O2

>  <MolWeight> (2,185)
279.72216

>  <Cat> (2,185)
S5319

>  <Name> (2,185)
Imepitoin

>  <Synonyms> (2,185)
ELB-138,AWD 131-138

>  <Target> (2,185)
GABA Receptor

>  <Form> (2,185)
free base

>  <CAS> (2,185)
188116-07-6

>  <URL> (2,185)
http://selleckchem.com/products/awd-131-138.html

$$$$
S5364 DY131.cdx
csChFnd80/02212513432D

 23 24  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,186)
3101

>  <Formula> (2,186)
C18H21N3O2

>  <MolWeight> (2,186)
311.37824

>  <Cat> (2,186)
S5364

>  <Name> (2,186)
DY131

>  <Synonyms> (2,186)
N/A

>  <Target> (2,186)
Estrogen/progestogen Receptor

>  <Form> (2,186)
free base

>  <CAS> (2,186)
95167-41-2

>  <URL> (2,186)
http://selleckchem.com/products/dy131.html

$$$$
S5377 Dibutyl phthalate.cdx
csChFnd80/02212513432D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,187)
3107

>  <Formula> (2,187)
C16H22O4

>  <MolWeight> (2,187)
278.34348

>  <Cat> (2,187)
S5377

>  <Name> (2,187)
Dibutyl phthalate

>  <Synonyms> (2,187)
N/A

>  <Target> (2,187)
Others

>  <Form> (2,187)
free base

>  <CAS> (2,187)
84-74-2

>  <URL> (2,187)
http://selleckchem.com/products/dibutyl-phthalate.html

$$$$
Tegaserod maleate.cdx
csChFnd80/02212513432D

 30 30  0  0  0  0  0  0  0  0999 V2000
    4.8938    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3228    1.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5353    2.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9601    2.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477    0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1726    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3850    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5974    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8099    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0223    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    3.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    3.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    1.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    5.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7474    7.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1523    7.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0450    6.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8547    6.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2547    6.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1547    5.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6450    6.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7450    5.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  1  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
M  END
>  <Mol_ID> (2,188)
3114

>  <Formula> (2,188)
C20H27N5O5

>  <MolWeight> (2,188)
417.45888

>  <Cat> (2,188)
S5401

>  <Name> (2,188)
Tegaserod Maleate

>  <Synonyms> (2,188)
HTF-919

>  <Target> (2,188)
5-HT Receptor

>  <Form> (2,188)
maleate

>  <CAS> (2,188)
189188-57-6

>  <URL> (2,188)
http://selleckchem.com/products/tegaserod-maleate.html

$$$$
S5419 1,4-Cineole.cdx
csChFnd80/02212513432D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.2687    2.3659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4116    4.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238    1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    3.1513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1100    2.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078    2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    4.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,189)
3118

>  <Formula> (2,189)
C10H18O

>  <MolWeight> (2,189)
154.24932

>  <Cat> (2,189)
S5419

>  <Name> (2,189)
1,4-Cineole

>  <Synonyms> (2,189)
Isocineole

>  <Target> (2,189)
TRP Channel

>  <Form> (2,189)
free base

>  <CAS> (2,189)
470-67-7

>  <URL> (2,189)
http://selleckchem.com/products/1-4-cineole.html

$$$$
S5426 Bromopyruvic acid.cdx
csChFnd80/02212513432D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,190)
3123

>  <Formula> (2,190)
C3H3BrO3

>  <MolWeight> (2,190)
166.95812

>  <Cat> (2,190)
S5426

>  <Name> (2,190)
Bromopyruvic acid

>  <Synonyms> (2,190)
3-Bromopyruvic acid, 3-Bromopyruvate, Bromopyruvic acid, Hexokinase II Inhibitor II, 3-BP

>  <Target> (2,190)
Carbohydrate Metabolism

>  <Form> (2,190)
free base

>  <CAS> (2,190)
1113-59-3

>  <URL> (2,190)
http://selleckchem.com/products/bromopyruvic-acid.html

$$$$
S5428 Promazine Hydrochloride.cdx
csChFnd80/02212513432D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6536    2.8189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    2.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    4.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.0190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073    4.8904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5142    4.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3313    1.4664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,191)
3124

>  <Formula> (2,191)
C17H21ClN2S

>  <MolWeight> (2,191)
320.88004

>  <Cat> (2,191)
S5428

>  <Name> (2,191)
Promazine hydrochloride

>  <Synonyms> (2,191)
Romtiazin hydrochloride, Sinophenin hydrochloride

>  <Target> (2,191)
5-HT Receptor,Dopamine Receptor

>  <Form> (2,191)
hydrochloride

>  <CAS> (2,191)
53-60-1

>  <URL> (2,191)
http://selleckchem.com/products/promazine-hydrochloride.html

$$$$
S5435 Quinacrine Dihydrochloride Dihydrate.cdx
csChFnd80/02212513432D

 32 30  0  0  0  0  0  0  0  0999 V2000
   14.9307    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1328    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7080    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9307    4.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1225    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3504    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6977    0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5007    2.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1428    4.9126    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9050    0.0178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3298    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5602    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4802    0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2832    2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3713    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1428    6.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5473    0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7684    2.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2704    0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5512    4.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9805    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0621    0.0514    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.7918    4.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9654    4.8459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2090    4.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9654    6.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3811    4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2095    6.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.0400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.0400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,192)
3128

>  <Formula> (2,192)
C23H36Cl3N3O3

>  <MolWeight> (2,192)
508.90924

>  <Cat> (2,192)
S5435

>  <Name> (2,192)
Quinacrine Dihydrochloride Dihydrate

>  <Synonyms> (2,192)
Mepacrine Dihydrochloride Dihydrate

>  <Target> (2,192)
Others

>  <Form> (2,192)
dihydrochloride, dihydrate

>  <CAS> (2,192)
6151-30-0

>  <URL> (2,192)
http://selleckchem.com/products/quinacrine-dihydrochloride-dihydrate.html

$$$$
S5451 Ferulic acid methylester.cdx
csChFnd80/02212513432D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.5219    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    2.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    3.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749    3.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7698    2.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    4.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9022    1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,193)
3136

>  <Formula> (2,193)
C11H12O4

>  <MolWeight> (2,193)
208.21058

>  <Cat> (2,193)
S5451

>  <Name> (2,193)
Ferulic acid methyl ester

>  <Synonyms> (2,193)
Methyl Ferulate, Methyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (2,193)
Immunology & Inflammation related

>  <Form> (2,193)
free base

>  <CAS> (2,193)
2309-07-1

>  <URL> (2,193)
http://selleckchem.com/products/ferulic-acid-methylester.html

$$$$
S5452 Sanguinarine chloride.cdx
csChFnd80/02212513432D

 26 30  0  0  0  0  0  0  0  0999 V2000
    5.7157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    3.6373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8525    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852    1.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1315    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,194)
3137

>  <Formula> (2,194)
C20H14ClNO4

>  <MolWeight> (2,194)
367.78246

>  <Cat> (2,194)
S5452

>  <Name> (2,194)
Sanguinarine chloride

>  <Synonyms> (2,194)
N/A

>  <Target> (2,194)
phosphatase,ROS

>  <Form> (2,194)
chloride

>  <CAS> (2,194)
5578-73-4

>  <URL> (2,194)
http://selleckchem.com/products/sanguinarine-chloride.html

$$$$
S5453 Hyperoside.cdx
csChFnd80/02212513432D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    7.0063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    8.4063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9082    7.0189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6849    9.1126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2600    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9009    8.4189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1243    6.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6776   10.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1097    9.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1316    4.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  6  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 25 31  1  1  0  0  0
 25 29  1  0  0  0  0
 29 32  1  1  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,195)
3138

>  <Formula> (2,195)
C21H20O12

>  <MolWeight> (2,195)
464.3763

>  <Cat> (2,195)
S5453

>  <Name> (2,195)
Hyperoside

>  <Synonyms> (2,195)
Hyperin, Quercetin 3-galactoside

>  <Target> (2,195)
NF-¦ÊB

>  <Form> (2,195)
free base

>  <CAS> (2,195)
482-36-0

>  <URL> (2,195)
http://selleckchem.com/products/hyperoside.html

$$$$
S5454 Saikosaponin D.cdx
csChFnd80/02212513432D

 60 67  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2167    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4269    2.0966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    4.9015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8429    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    2.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2668    2.0888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4745    2.7842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4801    4.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2673    4.8862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0491    4.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6808    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8920    2.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1046    2.0888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1052    4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8871    4.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4295    9.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 40  1  6  0  0  0
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 11 12  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
>  <Mol_ID> (2,196)
3139

>  <Formula> (2,196)
C42H68O13

>  <MolWeight> (2,196)
780.98152

>  <Cat> (2,196)
S5454

>  <Name> (2,196)
Saikosaponin D

>  <Synonyms> (2,196)
N/A

>  <Target> (2,196)
ATPase

>  <Form> (2,196)
free base

>  <CAS> (2,196)
20874-52-6

>  <URL> (2,196)
http://selleckchem.com/products/saikosaponin-d.html

$$$$
S5456 Isobavachalcone.cdx
csChFnd80/02212513432D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2942    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (2,197)
3141

>  <Formula> (2,197)
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>  <MolWeight> (2,197)
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>  <Cat> (2,197)
S5456

>  <Name> (2,197)
Isobavachalcone

>  <Synonyms> (2,197)
Corylifolinin

>  <Target> (2,197)
Bacterial

>  <Form> (2,197)
free base

>  <CAS> (2,197)
20784-50-3

>  <URL> (2,197)
http://selleckchem.com/products/isobavachalcone.html

$$$$
S5457 Curculigoside.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,198)
3142

>  <Formula> (2,198)
C22H26O11

>  <MolWeight> (2,198)
466.43524

>  <Cat> (2,198)
S5457

>  <Name> (2,198)
Curculigoside

>  <Synonyms> (2,198)
Curculigoside A

>  <Target> (2,198)
Immunology & Inflammation related

>  <Form> (2,198)
free base

>  <CAS> (2,198)
85643-19-2

>  <URL> (2,198)
http://selleckchem.com/products/curculigoside.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,199)
3143

>  <Formula> (2,199)
C29H36O15

>  <MolWeight> (2,199)
624.58714

>  <Cat> (2,199)
S5458

>  <Name> (2,199)
Verbascoside

>  <Synonyms> (2,199)
Acteoside, Kusaginin

>  <Target> (2,199)
Immunology & Inflammation related

>  <Form> (2,199)
free base

>  <CAS> (2,199)
61276-17-3

>  <URL> (2,199)
http://selleckchem.com/products/verbascoside.html

$$$$
S5459 Aucubin.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,200)
3144

>  <Formula> (2,200)
C15H22O9

>  <MolWeight> (2,200)
346.32978

>  <Cat> (2,200)
S5459

>  <Name> (2,200)
Aucubin

>  <Synonyms> (2,200)
Rhinanthin

>  <Target> (2,200)
Immunology & Inflammation related

>  <Form> (2,200)
free base

>  <CAS> (2,200)
479-98-1

>  <URL> (2,200)
http://selleckchem.com/products/aucubin.html

$$$$
S5463 Curcurbitacin IIA.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,201)
3148

>  <Formula> (2,201)
C32H50O8

>  <MolWeight> (2,201)
562.7346

>  <Cat> (2,201)
S5463

>  <Name> (2,201)
Curcurbitacin IIA

>  <Synonyms> (2,201)
Cucurbitacin Iia, CuIIa, Hemslecin A, Dihydrocucurbitacin Q1

>  <Target> (2,201)
Immunology & Inflammation related

>  <Form> (2,201)
free base

>  <CAS> (2,201)
58546-34-2

>  <URL> (2,201)
http://selleckchem.com/products/curcurbitacin-iia.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,202)
3149

>  <Formula> (2,202)
C20H16O5

>  <MolWeight> (2,202)
336.33804

>  <Cat> (2,202)
S5464

>  <Name> (2,202)
Psoralidin

>  <Synonyms> (2,202)
N/A

>  <Target> (2,202)
Estrogen/progestogen Receptor

>  <Form> (2,202)
free base

>  <CAS> (2,202)
18642-23-4

>  <URL> (2,202)
http://selleckchem.com/products/psoralidin.html

$$$$
S5469 Bavachin.cdx
csChFnd80/02212513432D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4770    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12  4  1  0  0  0  0
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M  END
>  <Mol_ID> (2,203)
3152

>  <Formula> (2,203)
C20H20O4

>  <MolWeight> (2,203)
324.3704

>  <Cat> (2,203)
S5469

>  <Name> (2,203)
Bavachin

>  <Synonyms> (2,203)
Corylifolin

>  <Target> (2,203)
Estrogen/progestogen Receptor

>  <Form> (2,203)
free base

>  <CAS> (2,203)
19879-32-4

>  <URL> (2,203)
http://selleckchem.com/products/bavachin.html

$$$$
S5471 Monotropein.cdx
csChFnd80/02212513432D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,204)
3153

>  <Formula> (2,204)
C16H22O11

>  <MolWeight> (2,204)
390.33928

>  <Cat> (2,204)
S5471

>  <Name> (2,204)
Monotropein

>  <Synonyms> (2,204)
N/A

>  <Target> (2,204)
Immunology & Inflammation related

>  <Form> (2,204)
free base

>  <CAS> (2,204)
5945-50-6

>  <URL> (2,204)
http://selleckchem.com/products/monotropein.html

$$$$
S5480 Clidinium Bromide.cdx
csChFnd80/02212513432D

 27 29  0  0  0  0  0  0  0  0999 V2000
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    4.0233    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8263    6.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    4.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    5.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    7.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4481    4.3289    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6786    7.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4435    5.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7129    3.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919    6.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2916    4.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9859    4.3762    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9590    5.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    5.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1941    3.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2669    5.5372    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,205)
3156

>  <Formula> (2,205)
C22H26BrNO3

>  <MolWeight> (2,205)
432.35074

>  <Cat> (2,205)
S5480

>  <Name> (2,205)
Clidinium Bromide

>  <Synonyms> (2,205)
Ro 2-3773

>  <Target> (2,205)
AChR

>  <Form> (2,205)
bromide

>  <CAS> (2,205)
3485-62-9

>  <URL> (2,205)
http://selleckchem.com/products/clidinium-bromide.html

$$$$
S5485 Desipramine Hydrochloride.cdx
csChFnd80/02212513432D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.9214    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950    6.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833    6.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303    7.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891    5.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    7.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    5.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509    8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090    7.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5553    5.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    8.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944    5.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029    6.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    1.4006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4218    3.3658    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,206)
3157

>  <Formula> (2,206)
C18H23ClN2

>  <MolWeight> (2,206)
302.84162

>  <Cat> (2,206)
S5485

>  <Name> (2,206)
Desipramine Hydrochloride

>  <Synonyms> (2,206)
Desmethylimipramine, Norimipramine, EX-4355, G-35020, JB-8181, NSC-114901

>  <Target> (2,206)
5-HT Receptor,Serotonin Transporter

>  <Form> (2,206)
hydrochloride

>  <CAS> (2,206)
58-28-6

>  <URL> (2,206)
http://selleckchem.com/products/desipramine-hydrochloride.html

$$$$
S5486 Fluorometholone.cdx
csChFnd80/02212513432D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6512    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6512    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6108    6.0499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4270    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    6.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3987    4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6108    3.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    3.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2171    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0953    8.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9614    6.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2951    7.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    6.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3836    7.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2951    2.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    4.9102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  9  1  1  0  0  0  0
  1 23  1  1  0  0  0
  5  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 19  1  6  0  0  0
  3 10  1  0  0  0  0
  6  3  1  0  0  0  0
  3 24  1  1  0  0  0
  7  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  4  1  0  0  0  0
  7  5  1  0  0  0  0
  5 29  1  1  0  0  0
  5 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  6  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
  7 28  1  6  0  0  0
 10  8  1  0  0  0  0
  8 25  1  1  0  0  0
 16  9  2  0  0  0  0
 11 13  1  0  0  0  0
 18 12  1  0  0  0  0
 13 26  1  6  0  0  0
 14 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20 17  2  0  0  0  0
 27 17  1  0  0  0  0
 21 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,207)
3158

>  <Formula> (2,207)
C22H29FO4

>  <MolWeight> (2,207)
376.4616632

>  <Cat> (2,207)
S5486

>  <Name> (2,207)
Fluorometholone

>  <Synonyms> (2,207)
Oxylone

>  <Target> (2,207)
Glucocorticoid Receptor

>  <Form> (2,207)
free base

>  <CAS> (2,207)
426-13-1

>  <URL> (2,207)
http://selleckchem.com/products/fluorometholone.html

$$$$
S5527 Salmeterol.cdx
csChFnd80/02212513432D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8581    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9203    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1327    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5576    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7700    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1949    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6198    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8322    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0446    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2613    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4779    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2614    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4779    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (2,208)
3167

>  <Formula> (2,208)
C25H37NO4

>  <MolWeight> (2,208)
415.56558

>  <Cat> (2,208)
S5527

>  <Name> (2,208)
Salmeterol

>  <Synonyms> (2,208)
Astmerole, GR-33343X, SN408D

>  <Target> (2,208)
Adrenergic Receptor

>  <Form> (2,208)
free base

>  <CAS> (2,208)
89365-50-4

>  <URL> (2,208)
http://selleckchem.com/products/salmeterol.html

$$$$
S5529 Galangin.cdx
csChFnd80/02212513432D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6432    4.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    2.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    2.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    6.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    4.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
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  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
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M  END
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3169

>  <Formula> (2,209)
C15H10O5

>  <MolWeight> (2,209)
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>  <Cat> (2,209)
S5529

>  <Name> (2,209)
Galangin

>  <Synonyms> (2,209)
3,5,7-trihydroxyflavone; Norizalpinin

>  <Target> (2,209)
P450 (e.g. CYP17)

>  <Form> (2,209)
free base

>  <CAS> (2,209)
548-83-4

>  <URL> (2,209)
http://selleckchem.com/products/galangin.html

$$$$
S5538 Tropisetron.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,210)
3171

>  <Formula> (2,210)
C17H20N2O2

>  <MolWeight> (2,210)
284.3529

>  <Cat> (2,210)
S5538

>  <Name> (2,210)
Tropisetron

>  <Synonyms> (2,210)
ICS 205-930

>  <Target> (2,210)
5-HT Receptor,AChR

>  <Form> (2,210)
free base

>  <CAS> (2,210)
89565-68-4

>  <URL> (2,210)
http://selleckchem.com/products/tropisetron.html

$$$$
S5544 D-Ribose.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,211)
3174

>  <Formula> (2,211)
C5H10O5

>  <MolWeight> (2,211)
150.1299

>  <Cat> (2,211)
S5544

>  <Name> (2,211)
D-Ribose

>  <Synonyms> (2,211)
N/A

>  <Target> (2,211)
Others

>  <Form> (2,211)
free base

>  <CAS> (2,211)
50-69-1

>  <URL> (2,211)
http://selleckchem.com/products/d-ribose.html

$$$$
S5551 6-Paradol.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,212)
3176

>  <Formula> (2,212)
C17H26O3

>  <MolWeight> (2,212)
278.38654

>  <Cat> (2,212)
S5551

>  <Name> (2,212)
6-Paradol

>  <Synonyms> (2,212)
N/A

>  <Target> (2,212)
COX

>  <Form> (2,212)
free base

>  <CAS> (2,212)
27113-22-0

>  <URL> (2,212)
http://selleckchem.com/products/6-paradol.html

$$$$
S5552 Amenamevir.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,213)
3177

>  <Formula> (2,213)
C24H26N4O5S

>  <MolWeight> (2,213)
482.55204

>  <Cat> (2,213)
S5552

>  <Name> (2,213)
Amenamevir

>  <Synonyms> (2,213)
ASP2151

>  <Target> (2,213)
DNA/RNA Synthesis

>  <Form> (2,213)
free base

>  <CAS> (2,213)
841301-32-4

>  <URL> (2,213)
http://selleckchem.com/products/amenamevir.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/02212513432D

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    5.9193    4.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    3.5108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7746    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4975    4.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2804    3.5108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4975    1.3966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0637    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 49 51  1  0  0  0  0
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 60 62  1  0  0  0  0
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 66 69  1  0  0  0  0
M  END
>  <Mol_ID> (2,214)
3179

>  <Formula> (2,214)
C49H76O20

>  <MolWeight> (2,214)
985.11574

>  <Cat> (2,214)
S5554

>  <Name> (2,214)
Lanatoside C

>  <Synonyms> (2,214)
N/A

>  <Target> (2,214)
Akt,Antiviral,Apoptosis related,Autophagy,JAK,mTOR,PI3K,STAT,Wnt/beta-catenin

>  <Form> (2,214)
free base

>  <CAS> (2,214)
17575-22-3

>  <URL> (2,214)
http://selleckchem.com/products/lanatoside-c.html

$$$$
S5556 (-)-Sparteini Sulfas.cdx
csChFnd80/02212513432D

 31 28  0  0  0  0  0  0  0  0999 V2000
    5.3990    3.2363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1886    2.5838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5962    4.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7079    2.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    1.2520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    1.9729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8462    2.7659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    1.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476    3.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2277    1.4075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3295    2.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2060    1.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8563    4.4315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7  9  1  0  0  0  0
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  8 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  6  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 22 23  1  0  0  0  0
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M  END
>  <Mol_ID> (2,215)
3181

>  <Formula> (2,215)
C15H38N2O9S

>  <MolWeight> (2,215)
422.53522

>  <Cat> (2,215)
S5556

>  <Name> (2,215)
(-)-Sparteine Sulfate

>  <Synonyms> (2,215)
N/A

>  <Target> (2,215)
Sodium Channel

>  <Form> (2,215)
sulfate pentahydrate

>  <CAS> (2,215)
6160-12-9

>  <URL> (2,215)
http://selleckchem.com/products/sparteini-sulfas.html

$$$$
S5566 Dapagliflozin propanediol monohydrate.cdx
csChFnd80/02212513432D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.4269    4.8810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4293    3.4859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6281    2.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8468    3.4845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.6913    4.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6915    7.6873    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9034    5.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1150    4.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3274    5.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3274    6.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1153    7.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9036    6.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9647    7.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1202    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
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  5 11  1  1  0  0  0
 22 25  1  0  0  0  0
  2  3  1  0  0  0  0
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 11 12  2  0  0  0  0
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  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
  4  5  1  0  0  0  0
 13 14  2  0  0  0  0
  5  6  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  3  7  1  1  0  0  0
 13 17  1  0  0  0  0
  1  2  1  0  0  0  0
 14 18  1  0  0  0  0
  1  8  1  1  0  0  0
  8 28  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2  9  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  6  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,216)
3185

>  <Formula> (2,216)
C24H35ClO9

>  <MolWeight> (2,216)
502.9823

>  <Cat> (2,216)
S5566

>  <Name> (2,216)
Dapagliflozin propanediol monohydrate

>  <Synonyms> (2,216)
N/A

>  <Target> (2,216)
SGLT

>  <Form> (2,216)
monohydrate

>  <CAS> (2,216)
960404-48-2

>  <URL> (2,216)
http://selleckchem.com/products/dapagliflozin-propanediol-monohydrate.html

$$$$
S5573 Tilmicosin phosphate.cdx
csChFnd80/02212513432D

 67 69  0  0  0  0  0  0  0  0999 V2000
    8.2441    5.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    4.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    5.5652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3423    6.6439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1201    3.1896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5506    3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7729    6.6440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4450   10.0273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4450    8.6394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6793    7.9429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9087    8.6394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9087   10.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6650   12.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    7.9526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6111    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579    2.0949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8723    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778    1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9525    2.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6556    3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8758    4.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0958    3.4775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0873    2.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3075    1.3990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5414    2.0793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5450    3.4665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3193    4.1632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3060    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7610    1.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5310    6.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    6.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1227    5.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9909    3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8959    8.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5030    9.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4 19  1  6  0  0  0
  2  5  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  7 20  1  1  0  0  0
 40 42  1  6  0  0  0
  5  6  1  0  0  0  0
 38 43  1  6  0  0  0
  6 22  1  0  0  0  0
  5 44  1  6  0  0  0
  8 13  1  0  0  0  0
  6 45  2  0  0  0  0
  9 10  1  0  0  0  0
 28 46  1  1  0  0  0
 21 24  1  0  0  0  0
 46 47  1  0  0  0  0
 22 23  2  0  0  0  0
 48 47  1  1  0  0  0
 48 49  1  0  0  0  0
 23 26  1  0  0  0  0
 25 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 21  7  1  0  0  0  0
 50 54  1  1  0  0  0
 13 14  1  1  0  0  0
 53 55  1  6  0  0  0
  7  4  1  0  0  0  0
 52 56  1  6  0  0  0
 25 30  1  0  0  0  0
 51 57  1  6  0  0  0
 26 27  2  0  0  0  0
 55 58  1  0  0  0  0
 27 28  1  0  0  0  0
 15 59  1  0  0  0  0
 28 29  1  0  0  0  0
 15 60  1  0  0  0  0
 29 30  1  0  0  0  0
 33 61  1  0  0  0  0
  9 15  1  1  0  0  0
 56 62  1  0  0  0  0
 26 31  1  0  0  0  0
 21  1  1  1  0  0  0
  8  9  1  0  0  0  0
 25 32  2  0  0  0  0
  8 16  1  6  0  0  0
 29 33  1  6  0  0  0
  3 34  1  6  0  0  0
 10 17  1  6  0  0  0
 34 35  1  0  0  0  0
  2  3  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 11 18  1  6  0  0  0
  3  4  1  0  0  0  0
 11 19  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  2  0  0  0  0
 63 67  1  0  0  0  0
M  END
>  <Mol_ID> (2,217)
3188

>  <Formula> (2,217)
C46H83N2O17P

>  <MolWeight> (2,217)
967.128181

>  <Cat> (2,217)
S5573

>  <Name> (2,217)
Tilmicosin phosphate

>  <Synonyms> (2,217)
N/A

>  <Target> (2,217)
Antibiotics

>  <Form> (2,217)
phosphate

>  <CAS> (2,217)
137330-13-3

>  <URL> (2,217)
http://selleckchem.com/products/tilmicosin-phosphate.html

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/02212513432D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,218)
3192

>  <Formula> (2,218)
C7H4O6

>  <MolWeight> (2,218)
184.10306

>  <Cat> (2,218)
S5579

>  <Name> (2,218)
Chelidonic acid

>  <Synonyms> (2,218)
Jerva acid, Jervaic acid, ¦Ã-Pyrone-2,6-dicarboxylic acid

>  <Target> (2,218)
Caspase,Decarboxylase,Immunology & Inflammation related,Interleukins,NF-¦ÊB

>  <Form> (2,218)
free base

>  <CAS> (2,218)
99-32-1

>  <URL> (2,218)
http://selleckchem.com/products/chelidonic-acid.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/02212513432D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.6898    3.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    5.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    5.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    5.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    5.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3232    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    2.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3350    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3718    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    1.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2025    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    1.2572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9  1  1  1  0  0  0
M  END
>  <Mol_ID> (2,219)
3194

>  <Formula> (2,219)
C9H14ClN3O5

>  <MolWeight> (2,219)
279.67756

>  <Cat> (2,219)
S5582

>  <Name> (2,219)
Cytarabine hydrochloride

>  <Synonyms> (2,219)
N/A

>  <Target> (2,219)
DNA/RNA Synthesis

>  <Form> (2,219)
hydrochloride

>  <CAS> (2,219)
69-74-9

>  <URL> (2,219)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5586 3-Hydroxycinnamic acid.cdx
csChFnd80/02212513432D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4074    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    4.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268    4.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2113    3.5022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268    5.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,220)
3197

>  <Formula> (2,220)
C9H8O3

>  <MolWeight> (2,220)
164.15802

>  <Cat> (2,220)
S5586

>  <Name> (2,220)
3-Hydroxycinnamic acid

>  <Synonyms> (2,220)
meta-Coumaric acid, m-Coumaric acid, m-Coumarate

>  <Target> (2,220)
Others

>  <Form> (2,220)
free base

>  <CAS> (2,220)
14755-02-3

>  <URL> (2,220)
http://selleckchem.com/products/3-hydroxycinnamic-acid.html

$$$$

csChFnd80/02212513432D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
 18  1  1  0  0  0  0
  2  7  2  0  0  0  0
 21  2  1  0  0  0  0
  2  4  1  0  0  0  0
 13  3  1  0  0  0  0
 22  3  1  0  0  0  0
  4 12  2  0  0  0  0
 23  4  1  0  0  0  0
  5  9  1  0  0  0  0
  8  5  1  0  0  0  0
 14  6  2  0  0  0  0
  7 15  1  0  0  0  0
 10  8  2  0  0  0  0
 19  8  1  0  0  0  0
  9 20  1  0  0  0  0
 11  9  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 17 14  1  0  0  0  0
 24 14  1  0  0  0  0
 15 25  1  0  0  0  0
 16 15  2  0  0  0  0
 26 18  1  0  0  0  0
 25 19  1  0  0  0  0
 20 24  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,221)
3206

>  <Formula> (2,221)
C21H24O6

>  <MolWeight> (2,221)
372.41166

>  <Cat> (2,221)
S3917

>  <Name> (2,221)
Tetrahydrocurcumin

>  <Synonyms> (2,221)
Tetrahydrodiferuloylmethane, Tetrahydro Curcumin

>  <Target> (2,221)
P450 (e.g. CYP17)

>  <Form> (2,221)
free base

>  <CAS> (2,221)
36062-04-1

>  <URL> (2,221)
https://www.selleckchem.com/products/tetrahydrocurcumin.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/02212513432D

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.6999    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7209    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8708    6.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    6.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1411    5.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1344    4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3536    6.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    6.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0457    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5685    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    7.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    5.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2555    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0457    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7798    6.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5685    4.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    8.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    7.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    8.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    7.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    6.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,222)
3207

>  <Formula> (2,222)
C20H18O6

>  <MolWeight> (2,222)
354.35332

>  <Cat> (2,222)
S3934

>  <Name> (2,222)
Acetyl Resveratrol

>  <Synonyms> (2,222)
N/A

>  <Target> (2,222)
Others

>  <Form> (2,222)
free base

>  <CAS> (2,222)
42206-94-0

>  <URL> (2,222)
https://www.selleckchem.com/products/acetyl-resveratrol.html

$$$$
S3935 Nonivamide.cdx
csChFnd80/02212513432D

 21 21  0  0  0  0  0  0  0  0999 V2000
   13.3363    2.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5432    1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3363    3.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1100    1.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7777    2.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5477    4.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200    2.1129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7777    3.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9846    1.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9861    4.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1943    2.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,223)
3208

>  <Formula> (2,223)
C17H27NO3

>  <MolWeight> (2,223)
293.40118

>  <Cat> (2,223)
S3935

>  <Name> (2,223)
Nonivamide

>  <Synonyms> (2,223)
pelargonic acid vanillylamide, Pseudocapsaicin, Vanillyl-N-nonylamide

>  <Target> (2,223)
TRP Channel

>  <Form> (2,223)
free base

>  <CAS> (2,223)
2444-46-4

>  <URL> (2,223)
https://www.selleckchem.com/products/nonivamide.html

$$$$
S3937 Pterostilbene.cdx
csChFnd80/02212513432D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0557    4.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    4.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    6.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6819    7.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    6.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    4.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1104    7.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061    4.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    0.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  6 15  1  0  0  0  0
 16 17  1  0  0  0  0
 13 16  1  0  0  0  0
 18 19  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,224)
3210

>  <Formula> (2,224)
C16H16O3

>  <MolWeight> (2,224)
256.29644

>  <Cat> (2,224)
S3937

>  <Name> (2,224)
Pterostilbene

>  <Synonyms> (2,224)
N/A

>  <Target> (2,224)
Others

>  <Form> (2,224)
free base

>  <CAS> (2,224)
537-42-8

>  <URL> (2,224)
https://www.selleckchem.com/products/pterostilbene.html

$$$$
S3966 Nifuratel.cdx
csChFnd80/02212513432D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.2599    1.1517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1874    0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9737    2.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8675    1.0063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4731    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3378    2.0692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4136    3.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    2.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523    1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8997    0.7010    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188    3.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    0.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1079    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798    1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    3.1480    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    4.5486    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,225)
3211

>  <Formula> (2,225)
C10H11N3O5S

>  <MolWeight> (2,225)
285.27644

>  <Cat> (2,225)
S3966

>  <Name> (2,225)
Nifuratel

>  <Synonyms> (2,225)
N/A

>  <Target> (2,225)
Fungal

>  <Form> (2,225)
free base

>  <CAS> (2,225)
4936-47-4

>  <URL> (2,225)
https://www.selleckchem.com/products/nifuratel.html

$$$$
S4984 2,2'-Cyclouridine.cdx
csChFnd80/02212513432D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.2023    2.9652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0515    1.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5446    3.2649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    3.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    1.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787    1.2849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2507    2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389    4.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    2.4802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1228    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    2.0780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489    4.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    2.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500    3.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    3.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  6  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (2,226)
3213

>  <Formula> (2,226)
C9H10N2O5

>  <MolWeight> (2,226)
226.1861

>  <Cat> (2,226)
S4984

>  <Name> (2,226)
2,2'-Cyclouridine

>  <Synonyms> (2,226)
N/A

>  <Target> (2,226)
Others

>  <Form> (2,226)
free base

>  <CAS> (2,226)
3736-77-4

>  <URL> (2,226)
http://selleckchem.com/products/2-2-cyclouridine.html

$$$$
S4998 2-Aminobenzenesulfonamide.cdx
csChFnd80/02212513432D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4306    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    2.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    2.8006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    0.0123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    4.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413    1.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,227)
3214

>  <Formula> (2,227)
C6H8N2O2S

>  <MolWeight> (2,227)
172.20492

>  <Cat> (2,227)
S4998

>  <Name> (2,227)
2-Aminobenzenesulfonamide

>  <Synonyms> (2,227)
Orthanilamide, O-Aminobenzenesulfonamide, O-Sulfanilamide, Benzenesulfonamide

>  <Target> (2,227)
Carbonic Anhydrase

>  <Form> (2,227)
Sulfonamides

>  <CAS> (2,227)
3306-62-5

>  <URL> (2,227)
https://www.selleckchem.com/products/2-aminobenzenesulfonamide.html

$$$$
S5205 Nilotinib  hydrochloride.cdx
csChFnd80/02212513432D

 40 43  0  0  0  0  0  0  0  0999 V2000
   12.1246    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.6998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,228)
3216

>  <Formula> (2,228)
C28H23ClF3N7O

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565.9767296

>  <Cat> (2,228)
S5205

>  <Name> (2,228)
Nilotinib hydrochloride

>  <Synonyms> (2,228)
AMN-107 HCl

>  <Target> (2,228)
Bcr-Abl

>  <Form> (2,228)
hydrochloride

>  <CAS> (2,228)
923288-95-3

>  <URL> (2,228)
http://selleckchem.com/products/nilotinib-hydrochloride.html

$$$$
S5240 lenvatinib Mesylate.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,229)
3218

>  <Formula> (2,229)
C22H23ClN4O7S

>  <MolWeight> (2,229)
522.95862

>  <Cat> (2,229)
S5240

>  <Name> (2,229)
Lenvatinib (E7080) Mesylate

>  <Synonyms> (2,229)
E7080 mesylate

>  <Target> (2,229)
c-Kit,c-RET,FGFR,PDGFR,VEGFR

>  <Form> (2,229)
Mesylate

>  <CAS> (2,229)
857890-39-2

>  <URL> (2,229)
http://selleckchem.com/products/lenvatinib-mesylate.html

$$$$
S5247 Selamectin.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,230)
3219

>  <Formula> (2,230)
C43H63NO11

>  <MolWeight> (2,230)
769.96042

>  <Cat> (2,230)
S5247

>  <Name> (2,230)
Selamectin

>  <Synonyms> (2,230)
UK-124114

>  <Target> (2,230)
Parasite

>  <Form> (2,230)
free base

>  <CAS> (2,230)
220119-17-5

>  <URL> (2,230)
https://www.selleckchem.com/products/selamectin.html

$$$$
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csChFnd80/02212513432D

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  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
  6  3  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,231)
3220

>  <Formula> (2,231)
C6HBr4N3

>  <MolWeight> (2,231)
434.70824

>  <Cat> (2,231)
S5265

>  <Name> (2,231)
TBB

>  <Synonyms> (2,231)
4,5,6,7-tetrabromobenzotriazole

>  <Target> (2,231)
Casein Kinase

>  <Form> (2,231)
Benzotriazoles

>  <CAS> (2,231)
17374-26-4

>  <URL> (2,231)
http://selleckchem.com/products/tbb.html

$$$$
S5358 Regadenoson.cdx
csChFnd80/02212513432D

 28 31  0  0  0  0  0  0  0  0999 V2000
    9.0566    4.9287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160    5.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4714    3.5916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4912    4.6762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661    5.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160    6.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661    6.8078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0753    7.1886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537    4.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6529    2.4746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8887    6.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8026    3.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497    2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147    7.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284    5.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258    3.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4628    1.3196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8026    1.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9715    1.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    4.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    0.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147    8.8921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530    2.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9952    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9193    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2089    1.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  6  0  0  0
 11  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  2  0  0  0  0
 10  3  1  0  0  0  0
 12  3  1  0  0  0  0
  5  4  2  0  0  0  0
  7  5  1  0  0  0  0
  9  5  1  0  0  0  0
 14  6  1  0  0  0  0
  8  6  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  2  0  0  0  0
 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 10 23  1  1  0  0  0
 18 12  1  0  0  0  0
 13 16  2  0  0  0  0
 19 13  1  0  0  0  0
 20 13  1  0  0  0  0
 22 14  1  0  0  0  0
 20 15  2  0  0  0  0
 17 25  1  1  0  0  0
 18 17  1  0  0  0  0
 18 26  1  6  0  0  0
 21 19  2  0  0  0  0
 24 19  1  0  0  0  0
 28 24  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,232)
3226

>  <Formula> (2,232)
C15H18N8O5

>  <MolWeight> (2,232)
390.35402

>  <Cat> (2,232)
S5358

>  <Name> (2,232)
Regadenoson

>  <Synonyms> (2,232)
CVT-3146, Lexiscan

>  <Target> (2,232)
Adenosine Receptor

>  <Form> (2,232)
free base

>  <CAS> (2,232)
313348-27-5

>  <URL> (2,232)
http://selleckchem.com/products/regadenoson.html

$$$$
S5369 Ethoxyquin.cdx
csChFnd80/02212513432D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,233)
3229

>  <Formula> (2,233)
C14H19NO

>  <MolWeight> (2,233)
217.30676

>  <Cat> (2,233)
S5369

>  <Name> (2,233)
Ethoxyquin

>  <Synonyms> (2,233)
Santoquin, Santoflex, Quinol

>  <Target> (2,233)
HSP (HSP90)

>  <Form> (2,233)
free base

>  <CAS> (2,233)
91-53-2

>  <URL> (2,233)
http://selleckchem.com/products/ethoxyquin.html

$$$$
S5373 Pseudolaric Acid B.cdx
csChFnd80/02212513432D

 32 34  0  0  0  0  0  0  0  0999 V2000
    7.1943    7.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1943    8.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3730    6.4101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2523    6.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    5.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730    9.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4519    8.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680    9.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6045    7.0731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8047    7.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    6.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944    4.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6045    8.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730   10.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    9.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4625    6.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0939    6.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    7.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9944    3.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3155    7.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    8.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3096    1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0204    2.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7678    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7412    1.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  3 32  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
  9 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  2  0  0  0  0
 15 18  2  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (2,234)
3230

>  <Formula> (2,234)
C23H28O8

>  <MolWeight> (2,234)
432.46362

>  <Cat> (2,234)
S5373

>  <Name> (2,234)
Pseudolaric Acid B

>  <Synonyms> (2,234)
N/A

>  <Target> (2,234)
Fungal

>  <Form> (2,234)
Diterpenoids

>  <CAS> (2,234)
82508-31-4

>  <URL> (2,234)
https://www.selleckchem.com/products/pseudolaric-acid-b.html

$$$$
S5466 Saikosaponin A.cdx
csChFnd80/02212513432D

 60 67  0  0  0  0  0  0  0  0999 V2000
   10.9171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688    2.7833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4484    2.0764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2327    2.7759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2269    4.1853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4470    4.8922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6735    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    0.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    6.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    2.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7059    1.5329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819    2.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5282    4.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132    4.8828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0977    4.1769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1053    2.7703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3283    2.0697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9768    2.7759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1369    2.1061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.3043    4.1227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2949    2.7768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.4731    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1335    6.0772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3072    6.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3380    8.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1844    8.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0004    8.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7562    2.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7591    7.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5031    4.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4261    4.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3237    4.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6130    5.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3004    6.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    4.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4707    9.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3153    0.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4596    3.3936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32 36  1  0  0  0  0
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  4 10  1  1  0  0  0
  3  4  1  0  0  0  0
 36 41  1  0  0  0  0
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 40 41  1  0  0  0  0
  5 11  1  6  0  0  0
 21 42  1  1  0  0  0
  4  5  1  0  0  0  0
 36 43  1  1  0  0  0
 20 23  1  0  0  0  0
 32 44  1  1  0  0  0
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 22 25  1  0  0  0  0
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 29 47  1  1  0  0  0
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 42 14  1  0  0  0  0
  2 12  1  6  0  0  0
 16 49  1  1  0  0  0
  5  6  1  0  0  0  0
 17 50  1  1  0  0  0
 18 13  1  1  0  0  0
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 40 51  1  0  0  0  0
 14 15  1  0  0  0  0
 40 52  1  0  0  0  0
 44 45  1  0  0  0  0
 24 28  1  0  0  0  0
 22 53  1  0  0  0  0
 25 26  1  0  0  0  0
 33 54  1  6  0  0  0
 26 27  1  0  0  0  0
 25 55  1  6  0  0  0
 27 29  1  0  0  0  0
 19 56  1  6  0  0  0
 28 29  1  0  0  0  0
 14 57  1  6  0  0  0
  6  7  1  0  0  0  0
 28 58  1  6  0  0  0
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 22 59  1  1  0  0  0
  3  8  1  6  0  0  0
  9 60  1  0  0  0  0
M  END
>  <Mol_ID> (2,235)
3238

>  <Formula> (2,235)
C42H68O13

>  <MolWeight> (2,235)
780.98152

>  <Cat> (2,235)
S5466

>  <Name> (2,235)
Saikosaponin A

>  <Synonyms> (2,235)
N/A

>  <Target> (2,235)
Immunology & Inflammation related

>  <Form> (2,235)
free base

>  <CAS> (2,235)
20736-09-8

>  <URL> (2,235)
https://www.selleckchem.com/products/saikosaponin-a.html

$$$$
S5493 Atropine sulfate.cdx
csChFnd80/02212513432D

 51 54  0  0  0  0  0  0  0  0999 V2000
    3.7628   11.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3598   12.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   10.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752   10.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3575   11.4668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1906   11.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7276   14.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   12.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9092    8.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9092    5.5527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0426   11.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0426   12.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8302   13.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6986    2.7891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2956    3.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    2.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111    2.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    4.5416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2934    3.1805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1265    2.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634    5.9588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5419    3.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1265    4.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    7.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5535    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9784    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5535    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  6  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
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 19 20  1  0  0  0  0
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 14 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 14  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 45  1  6  0  0  0
 34 38  1  0  0  0  0
 34 36  1  0  0  0  0
 34 46  1  1  0  0  0
 35 39  1  0  0  0  0
 35 40  2  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 42  1  0  0  0  0
M  END
>  <Mol_ID> (2,236)
3240

>  <Formula> (2,236)
C34H48N2O10S

>  <MolWeight> (2,236)
676.81732

>  <Cat> (2,236)
S5493

>  <Name> (2,236)
Atropine sulfate

>  <Synonyms> (2,236)
Sulfatropinol, Atropette, Tropintran

>  <Target> (2,236)
AChR

>  <Form> (2,236)
sulfate

>  <CAS> (2,236)
55-48-1

>  <URL> (2,236)
https://www.selleckchem.com/products/atropine-sulfate.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3410    2.2305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    3.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    3.1246    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.2395    1.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4928    4.2571    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,237)
3241

>  <Formula> (2,237)
C10H7N3O4S

>  <MolWeight> (2,237)
265.24528

>  <Cat> (2,237)
S5394

>  <Name> (2,237)
Tizoxanide

>  <Synonyms> (2,237)
Desacetyl-nitazoxanide

>  <Target> (2,237)
HCV Protease

>  <Form> (2,237)
free base

>  <CAS> (2,237)
173903-47-4

>  <URL> (2,237)
http://selleckchem.com/products/tizoxanide.html

$$$$
S5651 Dexrazoxane.cdx
csChFnd80/02212513432D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4220    2.8015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    4.8955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2090    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    6.2915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    0.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    6.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    6.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    8.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
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  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,238)
3244

>  <Formula> (2,238)
C11H16N4O4

>  <MolWeight> (2,238)
268.26914

>  <Cat> (2,238)
S5651

>  <Name> (2,238)
Dexrazoxane

>  <Synonyms> (2,238)
ICRF-187

>  <Target> (2,238)
Others

>  <Form> (2,238)
free base

>  <CAS> (2,238)
24584-09-6

>  <URL> (2,238)
http://selleckchem.com/products/dexrazoxane.html

$$$$
S5494 Salbutamol.cdx
csChFnd80/02212513432D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.8477    2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    2.7970    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8439    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    4.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    2.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    0.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6983    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3982    3.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9982    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,239)
3245

>  <Formula> (2,239)
C13H21NO3

>  <MolWeight> (2,239)
239.31074

>  <Cat> (2,239)
S5494

>  <Name> (2,239)
Salbutamol

>  <Synonyms> (2,239)
Albuterol

>  <Target> (2,239)
Adrenergic Receptor

>  <Form> (2,239)
free base

>  <CAS> (2,239)
18559-94-9

>  <URL> (2,239)
https://www.selleckchem.com/products/salbutamol.html

$$$$
S5537 Tizanidine.cdx
csChFnd80/02212513432D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.5609    2.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    2.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    2.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    4.2284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    0.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922    1.4030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601    4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    2.8356    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.8976    4.4119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
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  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  6 12  1  0  0  0  0
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 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,240)
3248

>  <Formula> (2,240)
C9H8ClN5S

>  <MolWeight> (2,240)
253.71132

>  <Cat> (2,240)
S5537

>  <Name> (2,240)
Tizanidine

>  <Synonyms> (2,240)
N/A

>  <Target> (2,240)
Adrenergic Receptor

>  <Form> (2,240)
¦Á2-adrenergic agonists

>  <CAS> (2,240)
51322-75-9

>  <URL> (2,240)
http://selleckchem.com/products/tizanidine.html

$$$$
S5542 7-Nitroindazole.cdx
csChFnd80/02212513432D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
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  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,241)
3250

>  <Formula> (2,241)
C7H5N3O2

>  <MolWeight> (2,241)
163.1335

>  <Cat> (2,241)
S5542

>  <Name> (2,241)
7-Nitroindazole

>  <Synonyms> (2,241)
N/A

>  <Target> (2,241)
NOS

>  <Form> (2,241)
free base

>  <CAS> (2,241)
2942-42-9

>  <URL> (2,241)
https://www.selleckchem.com/products/7-nitroindazole.html

$$$$
S5623 Bedaquiline.cdx
csChFnd80/02212513432D

 37 41  0  0  0  0  0  0  0  0999 V2000
    1.2110    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4225    2.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    5.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    3.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    2.8393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    3.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    4.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790    5.6407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7686    4.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4377    7.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7120    8.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6860   10.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0538    5.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6885    8.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0394    7.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4197    5.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4005    6.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7502    6.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1101    4.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7821    4.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8127    3.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5300    2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5745    1.3693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9017    1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6493    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2793    2.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  5  4  2  0  0  0  0
 10  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 19  1  0  0  0  0
 12 29  1  1  0  0  0
 12 30  1  0  0  0  0
 18 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 23 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 28 23  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,242)
3256

>  <Formula> (2,242)
C32H31BrN2O2

>  <MolWeight> (2,242)
555.50474

>  <Cat> (2,242)
S5623

>  <Name> (2,242)
Bedaquiline

>  <Synonyms> (2,242)
TMC-207, R207910

>  <Target> (2,242)
ATPase

>  <Form> (2,242)
free base

>  <CAS> (2,242)
843663-66-1

>  <URL> (2,242)
https://www.selleckchem.com/products/bedaquiline.html

$$$$
S5353 Cefpiramide sodium.cdx
csChFnd80/02212513432D

 44 47  0  0  0  0  0  0  0  0999 V2000
   12.2990    2.9162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2990    4.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5059    2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8755    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8755    4.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5059    5.0975    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7511    2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5059    0.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    5.0975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7511    4.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9580    2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7046    0.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3144    0.1393    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3849    4.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1026    2.9162    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323    5.0744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3849    2.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3464    2.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323    6.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    4.3473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4856    0.8689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4971    2.7754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5467    1.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5582    4.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2557    9.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    5.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4056    6.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1911    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0074    0.1693    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.9209    5.7107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  6 11  1  0  0  0  0
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 41 42  1  0  0  0  0
  2 44  1  6  0  0  0
M  END
>  <Mol_ID> (2,243)
3258

>  <Formula> (2,243)
C25H23N8NaO7S2

>  <MolWeight> (2,243)
634.61929

>  <Cat> (2,243)
S5353

>  <Name> (2,243)
Cefpiramide sodium

>  <Synonyms> (2,243)
SM-1652, wy-44635

>  <Target> (2,243)
Antibiotics,Bacterial

>  <Form> (2,243)
Cephalosporin 

>  <CAS> (2,243)
74849-93-7

>  <URL> (2,243)
http://selleckchem.com/products/cefpiramide-sodium.html

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/02212513432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6481    3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    4.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    3.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2201    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0077    1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
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  5  9  1  0  0  0  0
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  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,244)
3262

>  <Formula> (2,244)
C9H10O5

>  <MolWeight> (2,244)
198.1727

>  <Cat> (2,244)
S5550

>  <Name> (2,244)
Ethyl gallate

>  <Synonyms> (2,244)
Phyllemblin, gallic acid ethyl ester

>  <Target> (2,244)
Bcl-2,Caspase

>  <Form> (2,244)
Ester

>  <CAS> (2,244)
831-61-8

>  <URL> (2,244)
https://www.selleckchem.com/products/ethyl-gallate.html

$$$$
Edoxaban.cdx
csChFnd80/02212513432D

 49 51  0  0  0  0  0  0  0  0999 V2000
    9.9647    2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3647    2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    1.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4647    1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    3.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1699    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5689    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2566    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5475    2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1628    2.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6566    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0696    6.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3576    7.2715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9656    7.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2659    6.0633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.0576    8.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1558    9.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7319    4.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9443    5.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9443    6.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    7.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7319    2.9736    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    1.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3367    2.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1270    2.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1 37  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4 10  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
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 19 25  1  0  0  0  0
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 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 29 26  1  0  0  0  0
 28 31  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 39  1  0  0  0  0
 44 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Mol_ID> (2,245)
3265

>  <Formula> (2,245)
C31H40ClN7O8S2

>  <MolWeight> (2,245)
738.2744

>  <Cat> (2,245)
S7280

>  <Name> (2,245)
Edoxaban tosylate Monohydrate

>  <Synonyms> (2,245)
DU-176b

>  <Target> (2,245)
Factor Xa

>  <Form> (2,245)
Tosylate hydrate

>  <CAS> (2,245)
1229194-11-9

>  <URL> (2,245)
http://selleckchem.com/products/edoxaban.html

$$$$

csChFnd80/02212513432D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6378    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    5.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572    3.7399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    6.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725    6.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7861    4.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    5.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    3.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    7.6925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,246)
3269

>  <Formula> (2,246)
C10H14N4O2

>  <MolWeight> (2,246)
222.24376

>  <Cat> (2,246)
S5836

>  <Name> (2,246)
IBMX

>  <Synonyms> (2,246)
Isobutylmethylxanthine, 1-Methyl-3-Isobutylxanthine

>  <Target> (2,246)
PDE

>  <Form> (2,246)
Free Base

>  <CAS> (2,246)
28822-58-4

>  <URL> (2,246)
http://www.selleckchem.com/products/ibmx.html

$$$$

csChFnd80/02212513432D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4285    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    3.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    0.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105    2.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2154    4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    1.4310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2637    3.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
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  9 11  1  0  0  0  0
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 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (2,247)
3272

>  <Formula> (2,247)
C10H12N2O3

>  <MolWeight> (2,247)
208.21388

>  <Cat> (2,247)
S5839

>  <Name> (2,247)
L-Kynurenine

>  <Synonyms> (2,247)
(S)-Kynurenine

>  <Target> (2,247)
AhR

>  <Form> (2,247)
Free Base

>  <CAS> (2,247)
2922-83-0

>  <URL> (2,247)
http://www.selleckchem.com/products/l-kynurenine.html

$$$$

csChFnd80/02212513432D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.6845    1.6176    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3690    0.3623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,248)
3273

>  <Formula> (2,248)
C4H11Cl2N2O2P

>  <MolWeight> (2,248)
221.022101

>  <Cat> (2,248)
S5840

>  <Name> (2,248)
Palifosfamide

>  <Synonyms> (2,248)
ZIO-201, Isophosphamide mustard

>  <Target> (2,248)
DNA alkylator

>  <Form> (2,248)
Free Base

>  <CAS> (2,248)
31645-39-3

>  <URL> (2,248)
http://www.selleckchem.com/products/palifosfamide.html

$$$$

csChFnd80/02212513432D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4394    2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448    2.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8613    2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174    2.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5042    4.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  2  0  0  0  0
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  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
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  7  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,249)
3274

>  <Formula> (2,249)
C11H14ClNO3

>  <MolWeight> (2,249)
243.68676

>  <Cat> (2,249)
S5841

>  <Name> (2,249)
DKM 2-93

>  <Synonyms> (2,249)
N/A

>  <Target> (2,249)
E1 Activating

>  <Form> (2,249)
Free Base

>  <CAS> (2,249)
65836-72-8

>  <URL> (2,249)
http://www.selleckchem.com/products/dkm2-93.html

$$$$

csChFnd80/02212513432D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
M  END
>  <Mol_ID> (2,250)
3277

>  <Formula> (2,250)
C15H12O

>  <MolWeight> (2,250)
208.25518

>  <Cat> (2,250)
S5845

>  <Name> (2,250)
Chalcone

>  <Synonyms> (2,250)
benzylideneacetophenone, phenyl styryl ketone, benzalacetophenone, ¦Â-phenylacrylophenone

>  <Target> (2,250)
Fungal

>  <Form> (2,250)
Free Base

>  <CAS> (2,250)
94-41-7

>  <URL> (2,250)
http://www.selleckchem.com/products/chalcone.html

$$$$

csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,251)
3279

>  <Formula> (2,251)
C16H14O2

>  <MolWeight> (2,251)
238.28116

>  <Cat> (2,251)
S5851

>  <Name> (2,251)
4'-Methoxychalcone

>  <Synonyms> (2,251)
N/A

>  <Target> (2,251)
PPAR,TNF-alpha

>  <Form> (2,251)
Free Base

>  <CAS> (2,251)
959-23-9

>  <URL> (2,251)
http://www.selleckchem.com/products/4-methoxychalcone.html

$$$$

csChFnd80/02212513432D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.9232    2.9276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    4.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    2.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    3.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.9899    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4082    4.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    5.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478    2.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6276    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5603    2.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7727    2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7727    4.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1976    2.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4100    2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1976    0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4100    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,252)
3284

>  <Formula> (2,252)
C13H13N3O4

>  <MolWeight> (2,252)
275.26002

>  <Cat> (2,252)
S5863

>  <Name> (2,252)
Metronidazole Benzoate

>  <Synonyms> (2,252)
Benzoyl metronidazole

>  <Target> (2,252)
Bacterial

>  <Form> (2,252)
Benzoate

>  <CAS> (2,252)
13182-89-3

>  <URL> (2,252)
http://www.selleckchem.com/products/metronidazole-benzoate.html

$$$$

csChFnd80/02212513432D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  2  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  8 10  2  0  0  0  0
  3 11  1  0  0  0  0
 14  9  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,253)
3286

>  <Formula> (2,253)
C18H17NO5

>  <MolWeight> (2,253)
327.33128

>  <Cat> (2,253)
S5871

>  <Name> (2,253)
Trans-Tranilast

>  <Synonyms> (2,253)
N/A

>  <Target> (2,253)
Immunology & Inflammation related

>  <Form> (2,253)
Free Base

>  <CAS> (2,253)
70806-55-2

>  <URL> (2,253)
https://www.selleckchem.com/products/trans-tranilast.html

$$$$

csChFnd80/02212513432D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.9348    2.8215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7246    2.1177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9348    4.2167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2621    2.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5085    2.8215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7246    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2621    4.6491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7246    4.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0708    3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5085    4.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5085    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6945    5.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0736    6.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 29  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
  3 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,254)
3287

>  <Formula> (2,254)
C24H32O4

>  <MolWeight> (2,254)
384.50848

>  <Cat> (2,254)
S5872

>  <Name> (2,254)
Estradiol dipropionate

>  <Synonyms> (2,254)
17-Beta-Estradiol-3,17-Dipropionate

>  <Target> (2,254)
Estrogen/progestogen Receptor

>  <Form> (2,254)
Free Base

>  <CAS> (2,254)
113-38-2

>  <URL> (2,254)
https://www.selleckchem.com/products/estradiol-dipropionate.html

$$$$

csChFnd80/02212513432D

 30 29  0  0  0  0  0  0  0  0999 V2000
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  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
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 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,255)
3288

>  <Formula> (2,255)
C17H28BrNO7

>  <MolWeight> (2,255)
438.31072

>  <Cat> (2,255)
S5873

>  <Name> (2,255)
Scopolamine HBr trihydrate

>  <Synonyms> (2,255)
N/A

>  <Target> (2,255)
AChR

>  <Form> (2,255)
HBr trihydrate

>  <CAS> (2,255)
6533-68-2

>  <URL> (2,255)
https://www.selleckchem.com/products/scopolamine-hbr-trihydrate.html

$$$$

csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,256)
3292

>  <Formula> (2,256)
C16H15N3O3

>  <MolWeight> (2,256)
297.3086

>  <Cat> (2,256)
S5903

>  <Name> (2,256)
JANEX-1

>  <Synonyms> (2,256)
WHI-P131

>  <Target> (2,256)
JAK

>  <Form> (2,256)
Free Base

>  <CAS> (2,256)
202475-60-3

>  <URL> (2,256)
http://www.selleckchem.com/products/janex-1.html

$$$$

csChFnd80/02212513432D

 14 13  0  0  0  0  0  0  0  0999 V2000
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  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,257)
3294

>  <Formula> (2,257)
C8H16N2O4

>  <MolWeight> (2,257)
204.22364

>  <Cat> (2,257)
S5905

>  <Name> (2,257)
Suberohydroxamic acid

>  <Synonyms> (2,257)
suberic bishydroxamic acid

>  <Target> (2,257)
HDAC

>  <Form> (2,257)
Free Base

>  <CAS> (2,257)
38937-66-5

>  <URL> (2,257)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/02212513432D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  3  1  1  0  0  0  0
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 10  5  2  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
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 11  8  2  0  0  0  0
 14  9  1  0  0  0  0
 18  9  2  0  0  0  0
 15 11  1  0  0  0  0
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M  END
>  <Mol_ID> (2,258)
3299

>  <Formula> (2,258)
C21H16N2O2S

>  <MolWeight> (2,258)
360.42894

>  <Cat> (2,258)
S5913

>  <Name> (2,258)
Cambinol

>  <Synonyms> (2,258)
N/A

>  <Target> (2,258)
Phospholipase (e.g. PLA)

>  <Form> (2,258)
Free Base

>  <CAS> (2,258)
14513-15-6

>  <URL> (2,258)
http://www.selleckchem.com/products/cambinol.html

$$$$

csChFnd80/02212513432D

 18 20  0  0  0  0  0  0  0  0999 V2000
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  1  9  1  0  0  0  0
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  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,259)
3301

>  <Formula> (2,259)
C15H12N2O

>  <MolWeight> (2,259)
236.26858

>  <Cat> (2,259)
S5915

>  <Name> (2,259)
OAC2

>  <Synonyms> (2,259)
N/A

>  <Target> (2,259)
OCT

>  <Form> (2,259)
Free Base

>  <CAS> (2,259)
6019-39-2

>  <URL> (2,259)
http://www.selleckchem.com/products/oac2.html

$$$$

csChFnd80/02212513432D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,260)
3302

>  <Formula> (2,260)
C22H26N4O3

>  <MolWeight> (2,260)
394.46684

>  <Cat> (2,260)
S5916

>  <Name> (2,260)
GSK 5959

>  <Synonyms> (2,260)
N/A

>  <Target> (2,260)
Epigenetic Reader Domain

>  <Form> (2,260)
Free Base

>  <CAS> (2,260)
901245-65-6

>  <URL> (2,260)
http://www.selleckchem.com/products/gsk-5959.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,261)
3303

>  <Formula> (2,261)
C22H23N5O2

>  <MolWeight> (2,261)
389.45032

>  <Cat> (2,261)
S5917

>  <Name> (2,261)
Solcitinib

>  <Synonyms> (2,261)
GLPG0778, GSK2586184

>  <Target> (2,261)
JAK

>  <Form> (2,261)
Free Base

>  <CAS> (2,261)
1206163-45-2

>  <URL> (2,261)
http://www.selleckchem.com/products/solcitinib.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,262)
3304

>  <Formula> (2,262)
C22H15FN4O2S

>  <MolWeight> (2,262)
418.4435032

>  <Cat> (2,262)
S5918

>  <Name> (2,262)
CAY10602

>  <Synonyms> (2,262)
N/A

>  <Target> (2,262)
Sirtuin

>  <Form> (2,262)
Free Base

>  <CAS> (2,262)
374922-43-7

>  <URL> (2,262)
http://www.selleckchem.com/products/cay10602.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,263)
3305

>  <Formula> (2,263)
C18H22ClN5S

>  <MolWeight> (2,263)
375.91878

>  <Cat> (2,263)
S5919

>  <Name> (2,263)
KHS101 hydrochloride

>  <Synonyms> (2,263)
N/A

>  <Target> (2,263)
Microtubule Associated,TACC3

>  <Form> (2,263)
hydrochloride

>  <CAS> (2,263)
1784282-12-7

>  <URL> (2,263)
http://www.selleckchem.com/products/khs101-hydrochloride.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (2,264)
3306

>  <Formula> (2,264)
C24H24N2O3

>  <MolWeight> (2,264)
388.45896

>  <Cat> (2,264)
S5920

>  <Name> (2,264)
CA-5f

>  <Synonyms> (2,264)
N/A

>  <Target> (2,264)
Autophagy

>  <Form> (2,264)
Free Base

>  <CAS> (2,264)
1370032-19-1

>  <URL> (2,264)
http://www.selleckchem.com/products/ca-5f.html

$$$$

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 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,265)
3311

>  <Formula> (2,265)
C11H16ClN5

>  <MolWeight> (2,265)
253.73124

>  <Cat> (2,265)
S5927

>  <Name> (2,265)
Proguanil

>  <Synonyms> (2,265)
chlorguanide, chloroguanide

>  <Target> (2,265)
Anti-infection,DHFR

>  <Form> (2,265)
Free Base

>  <CAS> (2,265)
500-92-5

>  <URL> (2,265)
http://www.selleckchem.com/products/proguanil.html

$$$$

csChFnd80/02212513432D

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 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,266)
3312

>  <Formula> (2,266)
C15H22O

>  <MolWeight> (2,266)
218.33458

>  <Cat> (2,266)
S5928

>  <Name> (2,266)
Zerumbone

>  <Synonyms> (2,266)
N/A

>  <Target> (2,266)
Others

>  <Form> (2,266)
Free Base

>  <CAS> (2,266)
471-05-6

>  <URL> (2,266)
http://www.selleckchem.com/products/zerumbone.html

$$$$

csChFnd80/02212513432D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
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M  END
>  <Mol_ID> (2,267)
3313

>  <Formula> (2,267)
C13H22O4

>  <MolWeight> (2,267)
242.31138

>  <Cat> (2,267)
S5929

>  <Name> (2,267)
4-Octyl Itaconate

>  <Synonyms> (2,267)
N/A

>  <Target> (2,267)
Nrf2

>  <Form> (2,267)
Free Base

>  <CAS> (2,267)
3133-16-2

>  <URL> (2,267)
http://www.selleckchem.com/products/4-octyl-Itaconate.html

$$$$

csChFnd80/02212513432D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8180    3.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2786    3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
  8  1  2  0  0  0  0
  3  2  1  1  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  4  6  1  0  0  0  0
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 14  4  1  0  0  0  0
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 10  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
  7 19  1  1  0  0  0
 17  9  2  0  0  0  0
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 14 11  1  0  0  0  0
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 18 15  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,268)
3314

>  <Formula> (2,268)
C14H18Cl2N2O

>  <MolWeight> (2,268)
301.21152

>  <Cat> (2,268)
S5930

>  <Name> (2,268)
PNU 282987 HCl

>  <Synonyms> (2,268)
N/A

>  <Target> (2,268)
AChR

>  <Form> (2,268)
Free Base

>  <CAS> (2,268)
123464-89-1

>  <URL> (2,268)
https://www.selleckchem.com/products/pnu-282987-hcl.html

$$$$

csChFnd80/02212513432D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4385    4.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,269)
3315

>  <Formula> (2,269)
C18H15NO4

>  <MolWeight> (2,269)
309.316

>  <Cat> (2,269)
S5931

>  <Name> (2,269)
BQCA

>  <Synonyms> (2,269)
benzylquinolone carboxylic acid

>  <Target> (2,269)
AChR

>  <Form> (2,269)
Free Base

>  <CAS> (2,269)
338747-41-4

>  <URL> (2,269)
http://www.selleckchem.com/products/bqca.html

$$$$

csChFnd80/02212513432D

 19 20  0  0  0  0  0  0  0  0999 V2000
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  8 17  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,270)
3316

>  <Formula> (2,270)
C13H15N3O2S

>  <MolWeight> (2,270)
277.3421

>  <Cat> (2,270)
S5933

>  <Name> (2,270)
K 858

>  <Synonyms> (2,270)
N/A

>  <Target> (2,270)
Kinesin

>  <Form> (2,270)
Free Base

>  <CAS> (2,270)
72926-24-0

>  <URL> (2,270)
http://www.selleckchem.com/products/k858.html

$$$$

csChFnd80/02212513432D

 22 22  0  0  0  0  0  0  0  0999 V2000
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  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,271)
3318

>  <Formula> (2,271)
C19H33NO2

>  <MolWeight> (2,271)
307.47082

>  <Cat> (2,271)
S5950

>  <Name> (2,271)
Fingolimod

>  <Synonyms> (2,271)
FTY-720A, FTY-720

>  <Target> (2,271)
S1P Receptor

>  <Form> (2,271)
Free Base

>  <CAS> (2,271)
162359-55-9

>  <URL> (2,271)
https://www.selleckchem.com/products/fingolimod.html

$$$$

csChFnd80/02212513432D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.3982    2.8093    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.6150    6.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,272)
3320

>  <Formula> (2,272)
C13H25NO

>  <MolWeight> (2,272)
211.3437

>  <Cat> (2,272)
S6122

>  <Name> (2,272)
Cyclohexanecarboxamide

>  <Synonyms> (2,272)
Ethyl menthane carboxamide, WS3, N-Ethyl-5-methyl-2-(1-methylethyl)-cyclohexanecarboxamide, Hexahydrobenzamide

>  <Target> (2,272)
TRP Channel

>  <Form> (2,272)
Free Base

>  <CAS> (2,272)
39711-79-0

>  <URL> (2,272)
https://www.selleckchem.com/products/cyclohexanecarboxamide.html

$$$$

csChFnd80/02212513432D

 25 28  0  0  0  0  0  0  0  0999 V2000
   10.7472    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7472    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9596    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9596    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5348    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3845    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 17 13  1  0  0  0  0
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 18 19  1  0  0  0  0
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 20 16  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 17 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,273)
3321

>  <Formula> (2,273)
C17H16N4O2S2

>  <MolWeight> (2,273)
372.46454

>  <Cat> (2,273)
S7302

>  <Name> (2,273)
TEPP-46 (ML265)

>  <Synonyms> (2,273)
CID-44246499, NCGC00186528

>  <Target> (2,273)
PKM

>  <Form> (2,273)
Free Base

>  <CAS> (2,273)
1221186-53-3

>  <URL> (2,273)
http://www.selleckchem.com/products/tepp-46.html

$$$$

csChFnd80/02212513432D

 38 43  0  0  0  0  0  0  0  0999 V2000
    2.6082    5.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8207    3.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    4.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    5.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    6.5040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413    3.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413    2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 31  1  0  0  0  0
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M  END
>  <Mol_ID> (2,274)
3323

>  <Formula> (2,274)
C25H21F3N6O3S

>  <MolWeight> (2,274)
542.5328496

>  <Cat> (2,274)
S7965

>  <Name> (2,274)
PLX8394

>  <Synonyms> (2,274)
N/A

>  <Target> (2,274)
Raf

>  <Form> (2,274)
Free Base

>  <CAS> (2,274)
1393466-87-9

>  <URL> (2,274)
http://www.selleckchem.com/products/plx8394.html

$$$$
S5371 Ajmaline.cdx
csChFnd80/02212513432D

 29 34  0  0  0  0  0  0  0  0999 V2000
    4.1379    3.5590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5365    2.2682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7527    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907    5.5228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.8615    1.9209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,275)
3325

>  <Formula> (2,275)
C20H26N2O2

>  <MolWeight> (2,275)
326.43264

>  <Cat> (2,275)
S5371

>  <Name> (2,275)
Ajmaline

>  <Synonyms> (2,275)
Cardiorythmine, Tachmalin

>  <Target> (2,275)
Potassium Channel

>  <Form> (2,275)
free base

>  <CAS> (2,275)
4360-12-7

>  <URL> (2,275)
https://www.selleckchem.com/products/ajmaline.html

$$$$
S5372 Methyl Aminolevulinate Hydrochloride.cdx
csChFnd80/02212513432D

 11  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,276)
3326

>  <Formula> (2,276)
C6H12ClNO3

>  <MolWeight> (2,276)
181.61738

>  <Cat> (2,276)
S5372

>  <Name> (2,276)
Methyl Aminolevulinate Hydrochloride

>  <Synonyms> (2,276)
Aminolevulinic acid methyl ester Hydrochloride, Methyl 5-aminolevulinate Hydrochloride

>  <Target> (2,276)
Others

>  <Form> (2,276)
free base

>  <CAS> (2,276)
79416-27-6

>  <URL> (2,276)
https://www.selleckchem.com/products/methyl-aminolevulinate-hydrochloride.html

$$$$
S5399 Chlorprothixene hydrochloride.cdx
csChFnd80/02212513432D

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  3  7  2  0  0  0  0
M  END
>  <Mol_ID> (2,277)
3328

>  <Formula> (2,277)
C18H19Cl2NS

>  <MolWeight> (2,277)
352.32116

>  <Cat> (2,277)
S5399

>  <Name> (2,277)
Chlorprothixene hydrochloride

>  <Synonyms> (2,277)
Minithixen hydrochloride, Truxal hydrochloride, NSC 169899, NSC 56379, NSC 78193

>  <Target> (2,277)
Dopamine Receptor

>  <Form> (2,277)
free base

>  <CAS> (2,277)
6469-93-8

>  <URL> (2,277)
https://www.selleckchem.com/products/chlorprothixene-hydrochloride.html

$$$$
S5418 Parecoxib Sodium.cdx
csChFnd80/02212513432D

 27 29  0  0  0  0  0  0  0  0999 V2000
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    2.6383    8.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (2,278)
3330

>  <Formula> (2,278)
C19H17N2NaO4S

>  <MolWeight> (2,278)
392.40405

>  <Cat> (2,278)
S5418

>  <Name> (2,278)
Parecoxib Sodium

>  <Synonyms> (2,278)
SC-69124 Sodium

>  <Target> (2,278)
COX

>  <Form> (2,278)
free base

>  <CAS> (2,278)
198470-85-8

>  <URL> (2,278)
https://www.selleckchem.com/products/parecoxib-sodium.html

$$$$
S5592 Vitamin A.cdx
csChFnd80/02212513432D

 21 21  0  0  0  0  0  0  0  0999 V2000
   13.3683    2.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1535    2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9431    2.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  2  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  0  0  0  0
  9 11  1  0  0  0  0
  7 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,279)
3333

>  <Formula> (2,279)
C20H30O

>  <MolWeight> (2,279)
286.4516

>  <Cat> (2,279)
S5592

>  <Name> (2,279)
Vitamin A

>  <Synonyms> (2,279)
Retinol

>  <Target> (2,279)
Vitamin

>  <Form> (2,279)
free base

>  <CAS> (2,279)
68-26-8

>  <URL> (2,279)
https://www.selleckchem.com/products/vitamin-a.html

$$$$
S5278 Tedizolid.cdx
csChFnd80/02212513432D

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    6.6660    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7660    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  2  0  0  0  0
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M  END
>  <Mol_ID> (2,280)
3335

>  <Formula> (2,280)
C17H15FN6O3

>  <MolWeight> (2,280)
370.3378032

>  <Cat> (2,280)
S5278

>  <Name> (2,280)
Tedizolid (TR-700)

>  <Target> (2,280)
Antibiotics,Bacterial

>  <Form> (2,280)
Oxazolidinone

>  <CAS> (2,280)
856866-72-3

>  <URL> (2,280)
https://www.selleckchem.com/products/tedizolid.html

$$$$
S5370 10-Hydroxydecanoic acid.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,281)
3336

>  <Formula> (2,281)
C10H20O3

>  <MolWeight> (2,281)
188.264

>  <Cat> (2,281)
S5370

>  <Name> (2,281)
10-Hydroxydecanoic acid

>  <Target> (2,281)
Others

>  <Form> (2,281)
free base

>  <CAS> (2,281)
1679-53-4

>  <URL> (2,281)
https://www.selleckchem.com/products/10-hydroxydecanoic-acid.html

$$$$
S5535 Moxifloxacin.cdx
csChFnd80/02212513432D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,282)
3339

>  <Formula> (2,282)
C21H24FN3O4

>  <MolWeight> (2,282)
401.4313632

>  <Cat> (2,282)
S5535

>  <Name> (2,282)
Moxifloxacin

>  <Synonyms> (2,282)
BAY12-8039

>  <Target> (2,282)
Antibiotics,Bacterial

>  <Form> (2,282)
free base

>  <CAS> (2,282)
151096-09-2

>  <URL> (2,282)
https://www.selleckchem.com/products/moxifloxacin.html

$$$$
S5548 7-Hydroxy-4-chromone.cdx
csChFnd80/02212513432D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6428    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
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M  END
>  <Mol_ID> (2,283)
3340

>  <Formula> (2,283)
C9H6O3

>  <MolWeight> (2,283)
162.14214

>  <Cat> (2,283)
S5548

>  <Name> (2,283)
7-Hydroxy-4-chromone

>  <Synonyms> (2,283)
7-Hydroxy-4-benzopyrone

>  <Target> (2,283)
Src

>  <Form> (2,283)
free base

>  <CAS> (2,283)
59887-89-7

>  <URL> (2,283)
https://www.selleckchem.com/products/7-hydroxy-4-chromone.html

$$$$
S5564 Xylazine.cdx
csChFnd80/02212513432D

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  9 15  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,284)
3341

>  <Formula> (2,284)
C12H16N2S

>  <MolWeight> (2,284)
220.33384

>  <Cat> (2,284)
S5564

>  <Name> (2,284)
Xylazine

>  <Target> (2,284)
Adrenergic Receptor

>  <Form> (2,284)
free base

>  <CAS> (2,284)
7361-61-7

>  <URL> (2,284)
https://www.selleckchem.com/products/xylazine.html

$$$$
S5627 Amsacrine hydrochloride.cdx
csChFnd80/02212513432D

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  1 10  1  0  0  0  0
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>  <Mol_ID> (2,285)
3344

>  <Formula> (2,285)
C21H20ClN3O3S

>  <MolWeight> (2,285)
429.9198

>  <Cat> (2,285)
S5627

>  <Name> (2,285)
Amsacrine hydrochloride

>  <Synonyms> (2,285)
m-AMSA, acridinyl anisidide

>  <Target> (2,285)
Topoisomerase

>  <Form> (2,285)
free base

>  <CAS> (2,285)
54301-15-4

>  <URL> (2,285)
https://www.selleckchem.com/products/amsacrine-hydrochloride.html

$$$$
S5392 Mepivacaine.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,286)
3349

>  <Formula> (2,286)
C15H22N2O

>  <MolWeight> (2,286)
246.34798

>  <Cat> (2,286)
S5392

>  <Name> (2,286)
Mepivacaine

>  <Synonyms> (2,286)
Carbocaine

>  <Target> (2,286)
Others

>  <Form> (2,286)
free base

>  <CAS> (2,286)
96-88-8

>  <URL> (2,286)
https://www.selleckchem.com/products/mepivacaine.html

$$$$
S5491 Lomefloxacin.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,287)
3350

>  <Formula> (2,287)
C17H19F2N3O3

>  <MolWeight> (2,287)
351.3478664

>  <Cat> (2,287)
S5491

>  <Name> (2,287)
Lomefloxacin

>  <Synonyms> (2,287)
SC47111A

>  <Target> (2,287)
Antibiotics,Bacterial

>  <Form> (2,287)
free base

>  <CAS> (2,287)
98079-51-7

>  <URL> (2,287)
https://www.selleckchem.com/products/lomefloxacin.html

$$$$
S5507 Trimebutine maleate.cdx
csChFnd80/02212513432D

 36 36  0  0  0  0  0  0  0  0999 V2000
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   10.3995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6533    2.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8788    4.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8613    2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    4.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,288)
3352

>  <Formula> (2,288)
C26H33NO9

>  <MolWeight> (2,288)
503.54152

>  <Cat> (2,288)
S5507

>  <Name> (2,288)
Trimebutine maleate

>  <Synonyms> (2,288)
3, 4, 5-Trimethoxybenzoic Acid 2-(Dimethylamino)-2-phenylbutyl Ester Maleate Salt;

>  <Target> (2,288)
Opioid Receptor

>  <Form> (2,288)
Maleate salt

>  <CAS> (2,288)
34140-59-5

>  <URL> (2,288)
https://www.selleckchem.com/products/trimebutine-maleate.html

$$$$
S5640 Ethyl caffeate.cdx
csChFnd80/02212513432D

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    3.6649    3.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    2.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619    4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9389    3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,289)
3354

>  <Formula> (2,289)
C11H12O4

>  <MolWeight> (2,289)
208.21058

>  <Cat> (2,289)
S5640

>  <Name> (2,289)
Ethyl caffeate

>  <Synonyms> (2,289)
ETHYL 3, 4-DIHYDROXYCINNAMATE

>  <Target> (2,289)
COX,NF-¦ÊB,NOS,PGES

>  <Form> (2,289)
Ester 

>  <CAS> (2,289)
102-37-4

>  <URL> (2,289)
https://www.selleckchem.com/products/ethyl-caffeate.html

$$$$
S5703 Carvedilol Phosphate.cdx
csChFnd80/02212513432D

 36 37  0  0  0  0  0  0  0  0999 V2000
   15.7617    3.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8021    6.2550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2326    7.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8403    7.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5868    9.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 28  2  0  0  0  0
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A   36
?0.5H2O?
M  END
>  <Mol_ID> (2,290)
3356

>  <Formula> (2,290)
C24H29N2O8PR

>  <MolWeight> (2,290)
504.469421

>  <Cat> (2,290)
S5703

>  <Name> (2,290)
Carvedilol Phosphate

>  <Target> (2,290)
Adrenergic Receptor

>  <Form> (2,290)
Phosphate

>  <CAS> (2,290)
610309-89-2

>  <URL> (2,290)
https://www.selleckchem.com/products/carvedilol-phosphate.html

$$$$
S5288 Estropipate.cdx
csChFnd80/02212513432D

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    7.2807    3.3063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6990    3.3063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4869    1.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685    2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6990    4.6822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2807    0.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 19  2  0  0  0  0
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 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,291)
3357

>  <Formula> (2,291)
C22H32N2O5S

>  <MolWeight> (2,291)
436.56488

>  <Cat> (2,291)
S5288

>  <Name> (2,291)
Estropipate

>  <Synonyms> (2,291)
Piperazine estrone sulfate, Estrone sulfate piperazine salt, Pipestrone

>  <Target> (2,291)
Estrogen/progestogen Receptor

>  <Form> (2,291)
Estrogen

>  <CAS> (2,291)
7280-37-7

>  <URL> (2,291)
https://www.selleckchem.com/products/estropipate.html

$$$$
S5303 N-Acetyl-DL-phenylalanine.cdx
csChFnd80/02212513432D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4243    3.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    3.5005    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0628    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    3.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    2.1005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
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  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,292)
3358

>  <Formula> (2,292)
C11H13NO3

>  <MolWeight> (2,292)
207.22582

>  <Cat> (2,292)
S5303

>  <Name> (2,292)
Afalanine (N-Acetyl-DL-phenylalanine)

>  <Synonyms> (2,292)
Afalanine

>  <Target> (2,292)
Others

>  <Form> (2,292)
Amino acid

>  <CAS> (2,292)
2901-75-9

>  <URL> (2,292)
https://www.selleckchem.com/products/n-acetyl-dl-phenylalanine.html

$$$$
S5398 Nefazodone hydrochloride.cdx
csChFnd80/02212513432D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.2745    9.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269    8.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510   10.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591   10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975    7.8171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905    7.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4923    9.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8362   11.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6875    5.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8840    9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343   10.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    8.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1034    8.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   10.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    8.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9312    7.0791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3229    7.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3673    5.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    8.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1507    6.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1950    4.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5867    4.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4145    3.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8506    2.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8062    3.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6783    1.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6340    2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0700    1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1144    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0684    3.8591    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 15 18  1  0  0  0  0
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 17 20  1  0  0  0  0
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 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,293)
3362

>  <Formula> (2,293)
C25H33Cl2N5O2

>  <MolWeight> (2,293)
506.46782

>  <Cat> (2,293)
S5398

>  <Name> (2,293)
Nefazodone hydrochloride

>  <Synonyms> (2,293)
BMY-13754-1

>  <Target> (2,293)
5-HT Receptor

>  <Form> (2,293)
free base

>  <CAS> (2,293)
82752-99-6

>  <URL> (2,293)
https://www.selleckchem.com/products/nefazodone-hydrochloride.html

$$$$
S4997 4-Butylresorcinol.cdx
csChFnd80/02212513432D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    2.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    2.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    4.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    2.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    2.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,294)
3365

>  <Formula> (2,294)
C10H14O2

>  <MolWeight> (2,294)
166.21696

>  <Cat> (2,294)
S4997

>  <Name> (2,294)
4-Butylresorcinol

>  <Synonyms> (2,294)
4-n-Butylresorcinol, Rucinol

>  <Target> (2,294)
Tyrosinase

>  <Form> (2,294)
Resorcinol 

>  <CAS> (2,294)
18979-61-8

>  <URL> (2,294)
https://www.selleckchem.com/products/4-butylresorcinol.html

$$$$
S5416 Metyrapone.cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.7468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    0.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8468    0.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468    4.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
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  5 10  1  0  0  0  0
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 13 15  1  0  0  0  0
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 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,295)
3366

>  <Formula> (2,295)
C14H14N2O

>  <MolWeight> (2,295)
226.27376

>  <Cat> (2,295)
S5416

>  <Name> (2,295)
Metyrapone

>  <Synonyms> (2,295)
NSC-25265, SU-4885

>  <Target> (2,295)
P450 (e.g. CYP17)

>  <Form> (2,295)
free base

>  <CAS> (2,295)
54-36-4

>  <URL> (2,295)
https://www.selleckchem.com/products/metyrapone.html

$$$$
S5487 Cefoperazone sodium.cdx
csChFnd80/02212513432D

 46 49  0  0  0  0  0  0  0  0999 V2000
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   13.8343    7.2988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1873    7.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4800    7.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,296)
3369

>  <Formula> (2,296)
C25H26N9NaO8S2

>  <MolWeight> (2,296)
667.64921

>  <Cat> (2,296)
S5487

>  <Name> (2,296)
Cefoperazone sodium

>  <Synonyms> (2,296)
CP 52640-2

>  <Target> (2,296)
Antibiotics,Bacterial

>  <Form> (2,296)
free base

>  <CAS> (2,296)
62893-20-3

>  <URL> (2,296)
https://www.selleckchem.com/products/cefoperazone-sodium.html

$$$$
S5488 Fluorescein.cdx
csChFnd80/02212513432D

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 14 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,297)
3370

>  <Formula> (2,297)
C20H12O5

>  <MolWeight> (2,297)
332.30628

>  <Cat> (2,297)
S5488

>  <Name> (2,297)
Fluorescein

>  <Synonyms> (2,297)
Solvent Yellow 94, Resorcinolphthalein, Yellow fluorescein

>  <Target> (2,297)
Dyes

>  <Form> (2,297)
free base

>  <CAS> (2,297)
2321-07-5

>  <URL> (2,297)
https://www.selleckchem.com/products/fluorescein.html

$$$$
S5387 D-Tagatose.cdx
csChFnd80/02212513432D

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    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,298)
3372

>  <Formula> (2,298)
C6H12O6

>  <MolWeight> (2,298)
180.15588

>  <Cat> (2,298)
S5387

>  <Name> (2,298)
D-Tagatose

>  <Target> (2,298)
Others

>  <Form> (2,298)
free base

>  <CAS> (2,298)
87-81-0

>  <URL> (2,298)
https://www.selleckchem.com/products/d-tagatose.html

$$$$
S5600 Flavokawain A.cdx
csChFnd80/02212513432D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,299)
3374

>  <Formula> (2,299)
C18H18O5

>  <MolWeight> (2,299)
314.33252

>  <Cat> (2,299)
S5600

>  <Name> (2,299)
Flavokawain A

>  <Synonyms> (2,299)
2'-HYDROXY-4, 4', 6'-TRIMETHOXYCHALCONE

>  <Target> (2,299)
Bcl-2,IAP,Survivin

>  <Form> (2,299)
free base

>  <CAS> (2,299)
3420-72-2

>  <URL> (2,299)
https://www.selleckchem.com/products/flavokawain-a.html

$$$$
S5602 Gallocyanine.cdx
csChFnd80/02212513432D

 23 24  0  0  0  0  0  0  0  0999 V2000
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 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,300)
3375

>  <Formula> (2,300)
C15H13ClN2O5

>  <MolWeight> (2,300)
336.72712

>  <Cat> (2,300)
S5602

>  <Name> (2,300)
Gallocyanine

>  <Synonyms> (2,300)
Solid Violet

>  <Target> (2,300)
Others

>  <Form> (2,300)
free base

>  <CAS> (2,300)
1562-85-2

>  <URL> (2,300)
https://www.selleckchem.com/products/gallocyanine.html

$$$$
S5605 Tos-Arg-OMe.HCl.cdx
csChFnd80/02212513432D

 24 23  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,301)
3377

>  <Formula> (2,301)
C14H23ClN4O4S

>  <MolWeight> (2,301)
378.87482

>  <Cat> (2,301)
S5605

>  <Name> (2,301)
Tos-Arg-OMe HCl

>  <Target> (2,301)
Others

>  <Form> (2,301)
free base

>  <CAS> (2,301)
1784-03-8

>  <URL> (2,301)
https://www.selleckchem.com/products/tos-arg-ome-hcl.html

$$$$
S5606 Sulfamide.cdx
csChFnd80/02212513432D

  5  4  0  0  0  0  0  0  0  0999 V2000
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  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
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>  <Mol_ID> (2,302)
3378

>  <Formula> (2,302)
H4N2O2S

>  <MolWeight> (2,302)
96.10896

>  <Cat> (2,302)
S5606

>  <Name> (2,302)
Sulfamide

>  <Synonyms> (2,302)
Sulfuric diamide

>  <Target> (2,302)
Others

>  <Form> (2,302)
free base

>  <CAS> (2,302)
7803-58-9

>  <URL> (2,302)
https://www.selleckchem.com/products/sulfamide.html

$$$$
S5609 Chicago Sky Blue 6B.cdx
csChFnd80/02212513432D

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Chicago Sky Blue 6B

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Direct Blue 1, Pontamine sky blue

>  <Target> (2,303)
MIF

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free base

>  <CAS> (2,303)
2610-05-1

>  <URL> (2,303)
https://www.selleckchem.com/products/chicago-sky-blue-6b.html

$$$$
S5504 Ropivacaine.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,304)
3384

>  <Formula> (2,304)
C17H26N2O

>  <MolWeight> (2,304)
274.40114

>  <Cat> (2,304)
S5504

>  <Name> (2,304)
Ropivacaine

>  <Target> (2,304)
Others

>  <Form> (2,304)
Amide local anesthetics

>  <CAS> (2,304)
84057-95-4

>  <URL> (2,304)
https://www.selleckchem.com/products/ropivacaine.html

$$$$
S5710 Ambroxol.cdx
csChFnd80/02212513432D

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Ambroxol

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Sodium Channel

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Expectorant

>  <CAS> (2,305)
18683-91-5

>  <URL> (2,305)
https://www.selleckchem.com/products/ambroxol.html

$$$$
S5663 Minaprine dihydrochloride.cdx
csChFnd80/02212513432D

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3392

>  <Formula> (2,306)
C17H24Cl2N4O

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>  <Name> (2,306)
Minaprine dihydrochloride

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MAO

>  <Form> (2,306)
free base

>  <CAS> (2,306)
25905-77-5

>  <URL> (2,306)
https://www.selleckchem.com/products/minaprine-dihydrochloride.html

$$$$
S5625 Ammonium lactate.cdx
csChFnd80/02212513432D

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    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,307)
3394

>  <Formula> (2,307)
C3H9NO3

>  <MolWeight> (2,307)
107.10846

>  <Cat> (2,307)
S5625

>  <Name> (2,307)
Ammonium lactate

>  <Synonyms> (2,307)
Lac-hydrin

>  <Target> (2,307)
Bacterial

>  <Form> (2,307)
free base

>  <CAS> (2,307)
515-98-0

>  <URL> (2,307)
https://www.selleckchem.com/products/ammonium-iactate.html

$$$$
S5649 Hydroxyzine pamoate.cdx
csChFnd80/02212513432D

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   12.6964    2.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3515    3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1205    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5601    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3494    0.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2737    2.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4756    0.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8688    7.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5601    1.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2737    1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8688    8.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7681    0.4837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.0361    9.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2255    8.8585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6551    8.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8699    9.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
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  3  7  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
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 31 35  1  0  0  0  0
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 33 38  1  0  0  0  0
 33 39  2  0  0  0  0
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 38 44  2  0  0  0  0
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 44 48  1  0  0  0  0
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 47 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
>  <Mol_ID> (2,308)
3396

>  <Formula> (2,308)
C44H43ClN2O8

>  <MolWeight> (2,308)
763.27382

>  <Cat> (2,308)
S5649

>  <Name> (2,308)
Hydroxyzine pamoate

>  <Target> (2,308)
Histamine Receptor

>  <Form> (2,308)
free base

>  <CAS> (2,308)
10246-75-0

>  <URL> (2,308)
https://www.selleckchem.com/products/hydroxyzine-pamoate.html

$$$$
S5662 Ranitidine.cdx
csChFnd80/02212513432D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.9605    4.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011    4.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    2.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    4.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590    4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969    2.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327    5.9436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    4.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227    6.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5814    3.5975    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9337    3.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9237    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2760    3.3322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2659    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6182    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9036    0.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6082    1.7146    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8935    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9605    2.0770    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,309)
3397

>  <Formula> (2,309)
C13H22N4O3S

>  <MolWeight> (2,309)
314.40378

>  <Cat> (2,309)
S5662

>  <Name> (2,309)
Ranitidine

>  <Synonyms> (2,309)
AH-19065

>  <Target> (2,309)
Histamine Receptor

>  <Form> (2,309)
free base

>  <CAS> (2,309)
66357-35-5

>  <URL> (2,309)
https://www.selleckchem.com/products/ranitidine.html

$$$$
S5664 Orphenadrine Hydrochloride.cdx
csChFnd80/02212513432D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6255    2.8446    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.8255    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0476    2.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    4.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,310)
3398

>  <Formula> (2,310)
C18H24ClNO

>  <MolWeight> (2,310)
305.84226

>  <Cat> (2,310)
S5664

>  <Name> (2,310)
Orphenadrine Hydrochloride

>  <Target> (2,310)
NMDAR

>  <Form> (2,310)
free base

>  <CAS> (2,310)
341-69-5

>  <URL> (2,310)
https://www.selleckchem.com/products/orphenadrine-hydrochloride.html

$$$$
S5733 Stearic acid.cdx
csChFnd80/02212513432D

 20 19  0  0  0  0  0  0  0  0999 V2000
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,311)
3402

>  <Formula> (2,311)
C18H36O2

>  <MolWeight> (2,311)
284.47724

>  <Cat> (2,311)
S5733

>  <Name> (2,311)
Stearic acid

>  <Synonyms> (2,311)
Octadecanoic acid, Isostearic acid, Cetylacetic acid

>  <Target> (2,311)
Others

>  <Form> (2,311)
free base

>  <CAS> (2,311)
57-11-4

>  <URL> (2,311)
https://www.selleckchem.com/products/stearic-acid.html

$$$$
S5725 Pempidine.cdx
csChFnd80/02212513432D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.6089    1.4179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941    2.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,312)
3404

>  <Formula> (2,312)
C10H21N

>  <MolWeight> (2,312)
155.28044

>  <Cat> (2,312)
S5725

>  <Name> (2,312)
Pempidine

>  <Synonyms> (2,312)
Pyrilene; Perolysen; 1,2,2,6,6-Pentamethylpiperidine

>  <Target> (2,312)
Others

>  <Form> (2,312)
free base

>  <CAS> (2,312)
79-55-0

>  <URL> (2,312)
https://www.selleckchem.com/products/pempidine.html

$$$$
S5729 Fosfosal.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,313)
3405

>  <Formula> (2,313)
C7H7O6P

>  <MolWeight> (2,313)
218.100641

>  <Cat> (2,313)
S5729

>  <Name> (2,313)
Fosfosal

>  <Synonyms> (2,313)
2-phosphonoxy benzoic acid

>  <Target> (2,313)
Immunology & Inflammation related

>  <Form> (2,313)
free base

>  <CAS> (2,313)
6064-83-1

>  <URL> (2,313)
https://www.selleckchem.com/products/fosfosal.html

$$$$
S5067 Losartan.cdx
csChFnd80/02212513432D

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    8.4586    4.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6647    3.7771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0132    2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9126    6.3399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  2  0  0  0  0
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  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
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  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
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 10 15  1  0  0  0  0
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 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
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 21 23  1  0  0  0  0
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 23 27  2  0  0  0  0
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 27 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (2,314)
3408

>  <Formula> (2,314)
C22H23ClN6O

>  <MolWeight> (2,314)
422.91062

>  <Cat> (2,314)
S5067

>  <Name> (2,314)
Losartan

>  <Synonyms> (2,314)
DuP-753

>  <Target> (2,314)
Angiotensin Receptor

>  <Form> (2,314)
free base

>  <CAS> (2,314)
114798-26-4

>  <URL> (2,314)
https://www.selleckchem.com/products/losartan.html

$$$$
S5241 Lapatinib ditosylate monohydrate.cdx
csChFnd80/02212513432D

 63 66  0  0  0  0  0  0  0  0999 V2000
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   18.4104    3.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6189    2.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8271    3.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8271    4.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6189    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7011    4.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.9093    2.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1176    3.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5552   12.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5552   13.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,315)
3411

>  <Formula> (2,315)
C43H44ClFN4O11S3

>  <MolWeight> (2,315)
943.4760632

>  <Cat> (2,315)
S5241

>  <Name> (2,315)
Lapatinib ditosylate monohydrate

>  <Synonyms> (2,315)
Lapatinib ditoluenesulfonate monohydrate, Lapatinib tosilate, Lapatinib tosilate hydrate

>  <Target> (2,315)
HER2

>  <Form> (2,315)
ditosylate monohydrate

>  <CAS> (2,315)
388082-78-8

>  <URL> (2,315)
https://www.selleckchem.com/products/lapatinib-ditosylate-monohydrate.html

$$$$
S5254 Dasatinib hydrochloride.cdx
csChFnd80/02212513432D

 34 36  0  0  0  0  0  0  0  0999 V2000
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   16.3019    2.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,316)
3412

>  <Formula> (2,316)
C22H27Cl2N7O2S

>  <MolWeight> (2,316)
524.46648

>  <Cat> (2,316)
S5254

>  <Name> (2,316)
Dasatinib hydrochloride

>  <Synonyms> (2,316)
BMS-354825 HCl

>  <Target> (2,316)
Bcr-Abl,kit,Src

>  <Form> (2,316)
hydrochloride

>  <CAS> (2,316)
854001-07-3

>  <URL> (2,316)
https://www.selleckchem.com/products/dasatinib-hydrochloride.html

$$$$
S5728 Delapril Hydrochloride.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,317)
3414

>  <Formula> (2,317)
C26H33ClN2O5

>  <MolWeight> (2,317)
489.00362

>  <Cat> (2,317)
S5728

>  <Name> (2,317)
Delapril Hydrochloride

>  <Synonyms> (2,317)
Alindapril Hydrochloride

>  <Target> (2,317)
ACE,RAAS

>  <Form> (2,317)
hydrochloride

>  <CAS> (2,317)
83435-67-0

>  <URL> (2,317)
https://www.selleckchem.com/products/delapril-hydrochloride.html

$$$$
S5654 Indacaterol.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,318)
3417

>  <Formula> (2,318)
C24H28N2O3

>  <MolWeight> (2,318)
392.49072

>  <Cat> (2,318)
S5654

>  <Name> (2,318)
Indacaterol

>  <Synonyms> (2,318)
N/A

>  <Target> (2,318)
Adrenergic Receptor

>  <Form> (2,318)
free base

>  <CAS> (2,318)
312753-06-3

>  <URL> (2,318)
http://selleckchem.com/products/indacaterol.html

$$$$
S5657 Ertapenem sodium.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,319)
3419

>  <Formula> (2,319)
C22H24N3NaO7S

>  <MolWeight> (2,319)
497.49663

>  <Cat> (2,319)
S5657

>  <Name> (2,319)
Ertapenem sodium

>  <Synonyms> (2,319)
MK826

>  <Target> (2,319)
Antibiotics

>  <Form> (2,319)
sodium salt

>  <CAS> (2,319)
153773-82-1

>  <URL> (2,319)
http://selleckchem.com/products/ertapenem-sodium.html

$$$$
S5659 Emedastine.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,320)
3420

>  <Formula> (2,320)
C17H26N4O

>  <MolWeight> (2,320)
302.41454

>  <Cat> (2,320)
S5659

>  <Name> (2,320)
Emedastine

>  <Synonyms> (2,320)
N/A

>  <Target> (2,320)
Histamine Receptor

>  <Form> (2,320)
free base

>  <CAS> (2,320)
87233-61-2

>  <URL> (2,320)
http://selleckchem.com/products/emedastine.html

$$$$
S5705 Raceanisodamine.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,321)
3423

>  <Formula> (2,321)
C17H23NO4

>  <MolWeight> (2,321)
305.36882

>  <Cat> (2,321)
S5705

>  <Name> (2,321)
Raceanisodamine

>  <Synonyms> (2,321)
7¦Â-Hydroxyhyoscyamine

>  <Target> (2,321)
Others

>  <Form> (2,321)
free base

>  <CAS> (2,321)
17659-49-3

>  <URL> (2,321)
http://selleckchem.com/products/raceanisodamine.html

$$$$
S5709 Norgestrel.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,322)
3424

>  <Formula> (2,322)
C21H28O2

>  <MolWeight> (2,322)
312.44582

>  <Cat> (2,322)
S5709

>  <Name> (2,322)
Norgestrel

>  <Synonyms> (2,322)
WY-3707, SH-70850, SH-850, FH 122-A

>  <Target> (2,322)
ROS

>  <Form> (2,322)
free base

>  <CAS> (2,322)
6533-00-2

>  <URL> (2,322)
http://selleckchem.com/products/norgestrel.html

$$$$
S5711 Deracoxib.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,323)
3425

>  <Formula> (2,323)
C17H14F3N3O3S

>  <MolWeight> (2,323)
397.3715696

>  <Cat> (2,323)
S5711

>  <Name> (2,323)
Deracoxib

>  <Synonyms> (2,323)
SC-046

>  <Target> (2,323)
COX

>  <Form> (2,323)
free base

>  <CAS> (2,323)
169590-41-4

>  <URL> (2,323)
http://selleckchem.com/products/deracoxib.html

$$$$
S5714 lurasidone.cdx
csChFnd80/02212513432D

 37 43  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,324)
3426

>  <Formula> (2,324)
C28H36N4O2S

>  <MolWeight> (2,324)
492.67604

>  <Cat> (2,324)
S5714

>  <Name> (2,324)
lurasidone

>  <Synonyms> (2,324)
SM-13496

>  <Target> (2,324)
5-HT Receptor,Dopamine Receptor

>  <Form> (2,324)
free base

>  <CAS> (2,324)
367514-87-2

>  <URL> (2,324)
http://selleckchem.com/products/lurasidone.html

$$$$
S5716 Abemaciclib.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,325)
3427

>  <Formula> (2,325)
C27H32F2N8

>  <MolWeight> (2,325)
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>  <Cat> (2,325)
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>  <Name> (2,325)
Abemaciclib (LY2835219)

>  <Synonyms> (2,325)
LY2835219

>  <Target> (2,325)
CDK

>  <Form> (2,325)
free base

>  <CAS> (2,325)
1231929-97-7

>  <URL> (2,325)
http://selleckchem.com/products/abemaciclib.html

$$$$
S5717 Acetohexamide.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,326)
3428

>  <Formula> (2,326)
C15H20N2O4S

>  <MolWeight> (2,326)
324.3953

>  <Cat> (2,326)
S5717

>  <Name> (2,326)
Acetohexamide

>  <Synonyms> (2,326)
N/A

>  <Target> (2,326)
Others

>  <Form> (2,326)
free base

>  <CAS> (2,326)
968-81-0

>  <URL> (2,326)
http://selleckchem.com/products/acetohexamide.html

$$$$
S5476 Rolapitant.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,327)
3430

>  <Formula> (2,327)
C25H26F6N2O2

>  <MolWeight> (2,327)
500.4765592

>  <Cat> (2,327)
S5476

>  <Name> (2,327)
Rolapitant

>  <Synonyms> (2,327)
SCH-619734

>  <Target> (2,327)
Neurokinin Receptor

>  <Form> (2,327)
NK1 receptor antagonists

>  <CAS> (2,327)
552292-08-7

>  <URL> (2,327)
https://www.selleckchem.com/products/rolapitant.html

$$$$
S5667 Fruquintinib.cdx
csChFnd80/02212513432D

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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 10  1  0  0  0  0
  2 13  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 16 25  2  0  0  0  0
 20 25  1  0  0  0  0
 26 27  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 22 28  1  0  0  0  0
 15 19  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,328)
3433

>  <Formula> (2,328)
C21H19N3O5

>  <MolWeight> (2,328)
393.39266

>  <Cat> (2,328)
S5667

>  <Name> (2,328)
Fruquintinib (HMPL-013)

>  <Target> (2,328)
VEGFR

>  <Form> (2,328)
Tyrosine kinase inhibitor

>  <CAS> (2,328)
1194506-26-7

>  <URL> (2,328)
https://www.selleckchem.com/products/fruquintinib.html

$$$$

csChFnd80/02212513432D

 20 21  0  0  0  0  0  0  0  0999 V2000
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 19 12  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,329)
3434

>  <Formula> (2,329)
C18H18O2

>  <MolWeight> (2,329)
266.33432

>  <Cat> (2,329)
S1858

>  <Name> (2,329)
Dienestrol

>  <Synonyms> (2,329)
Restrol

>  <Target> (2,329)
Estrogen/progestogen Receptor

>  <Form> (2,329)
Free Base

>  <CAS> (2,329)
84-17-3

>  <URL> (2,329)
http://www.selleckchem.com/products/Dienestrol(Restrol).html

$$$$

csChFnd80/02212513432D

 32 32  0  0  0  0  0  0  0  0999 V2000
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    9.7693    4.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7 10  1  0  0  0  0
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  9 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
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 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 17 23  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,330)
3438

>  <Formula> (2,330)
C20H34AuO9PS

>  <MolWeight> (2,330)
678.483871

>  <Cat> (2,330)
S4307

>  <Name> (2,330)
Auranofin

>  <Synonyms> (2,330)
Ridaura, SKF39162

>  <Target> (2,330)
Bacterial,Thioredoxin Reductase

>  <Form> (2,330)
Free Base

>  <CAS> (2,330)
34031-32-8

>  <URL> (2,330)
http://www.selleckchem.com/products/auranofin.html

$$$$

csChFnd80/02212513432D

 49 54  0  0  0  0  0  0  0  0999 V2000
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    8.2980    8.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7694    8.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7694   10.8847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 32 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
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 45 46  1  0  0  0  0
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M  END
>  <Mol_ID> (2,331)
3439

>  <Formula> (2,331)
C33H44BrN5O8S

>  <MolWeight> (2,331)
750.70016

>  <Cat> (2,331)
S4309

>  <Name> (2,331)
Bromocriptine Mesylate

>  <Synonyms> (2,331)
N/A

>  <Target> (2,331)
Others

>  <Form> (2,331)
Mesylate

>  <CAS> (2,331)
22260-51-1

>  <URL> (2,331)
http://www.selleckchem.com/products/bromocriptine-mesylate.html

$$$$

csChFnd80/02212513432D

 18 17  0  0  0  0  0  0  0  0999 V2000
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  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (2,332)
3441

>  <Formula> (2,332)
C13H16Cl3NO

>  <MolWeight> (2,332)
308.63124

>  <Cat> (2,332)
S4317

>  <Name> (2,332)
Clorgyline HCl

>  <Synonyms> (2,332)
N/A

>  <Target> (2,332)
MAO

>  <Form> (2,332)
hydrochloride

>  <CAS> (2,332)
17780-75-5

>  <URL> (2,332)
http://www.selleckchem.com/products/clorgyline-hcl.html

$$$$

csChFnd80/02212513432D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.4000    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.2049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    4.4173    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    1.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.4173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    5.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,333)
3447

>  <Formula> (2,333)
C11H18ClNO3

>  <MolWeight> (2,333)
247.71852

>  <Cat> (2,333)
S4338

>  <Name> (2,333)
Methoxamine HCl

>  <Synonyms> (2,333)
Vasoxine HCl

>  <Target> (2,333)
Others

>  <Form> (2,333)
Hydrochloride

>  <CAS> (2,333)
61-16-5

>  <URL> (2,333)
http://www.selleckchem.com/products/methoxamine-hcl.html

$$$$

csChFnd80/02212513432D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218    6.9562    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,334)
3448

>  <Formula> (2,334)
C15H24ClNO3

>  <MolWeight> (2,334)
301.80896

>  <Cat> (2,334)
S4344

>  <Name> (2,334)
Oxprenolol HCl

>  <Synonyms> (2,334)
N/A

>  <Target> (2,334)
Adrenergic Receptor

>  <Form> (2,334)
hydrochloride

>  <CAS> (2,334)
6452-73-9

>  <URL> (2,334)
http://www.selleckchem.com/products/oxprenolol-hcl.html

$$$$

csChFnd80/02212513432D

118127  0  0  0  0  0  0  0  0999 V2000
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    8.0127   23.5337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3585   23.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1788   24.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3585   25.3852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8033   24.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   20.3492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0089   21.6981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843   21.0498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   20.3492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3122   21.7245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6357   18.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   20.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,335)
3449

>  <Formula> (2,335)
C72H85N19O18S5

>  <MolWeight> (2,335)
1664.8868

>  <Cat> (2,335)
S4354

>  <Name> (2,335)
Thiostrepton

>  <Synonyms> (2,335)
Alaninamide, Bryamycin, Thiactin

>  <Target> (2,335)
Others

>  <Form> (2,335)
Free Base

>  <CAS> (2,335)
1393-48-2

>  <URL> (2,335)
http://www.selleckchem.com/products/thiostrepton.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,336)
3451

>  <Formula> (2,336)
C24H26N2O6

>  <MolWeight> (2,336)
438.47304

>  <Cat> (2,336)
S4367

>  <Name> (2,336)
Suxibuzone

>  <Synonyms> (2,336)
N/A

>  <Target> (2,336)
Others

>  <Form> (2,336)
Free Base

>  <CAS> (2,336)
27470-51-5

>  <URL> (2,336)
http://www.selleckchem.com/products/suxibuzone.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (2,337)
3453

>  <Formula> (2,337)
C23H34O5

>  <MolWeight> (2,337)
390.51306

>  <Cat> (2,337)
S4396

>  <Name> (2,337)
Digoxigenin

>  <Synonyms> (2,337)
Lanadigigenin

>  <Target> (2,337)
Others

>  <Form> (2,337)
Free Base

>  <CAS> (2,337)
1672-46-4

>  <URL> (2,337)
http://www.selleckchem.com/products/digoxigenin.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (2,338)
3454

>  <Formula> (2,338)
C14H20N2O2

>  <MolWeight> (2,338)
248.3208

>  <Cat> (2,338)
S4406

>  <Name> (2,338)
Pindolol

>  <Synonyms> (2,338)
N/A

>  <Target> (2,338)
5-HT Receptor

>  <Form> (2,338)
Free Base

>  <CAS> (2,338)
13523-86-9

>  <URL> (2,338)
http://www.selleckchem.com/products/pindolol.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (2,339)
3457

>  <Formula> (2,339)
C9H11NO2

>  <MolWeight> (2,339)
165.18914

>  <Cat> (2,339)
S4524

>  <Name> (2,339)
2-Ethoxybenzamide

>  <Synonyms> (2,339)
Ethenzamide

>  <Target> (2,339)
Immunology & Inflammation related

>  <Form> (2,339)
Free Base

>  <CAS> (2,339)
938-73-8

>  <URL> (2,339)
http://www.selleckchem.com/products/2-ethoxybenzamide.html

$$$$

csChFnd80/02212513432D

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    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,340)
3458

>  <Formula> (2,340)
C8H15NO3

>  <MolWeight> (2,340)
173.2096

>  <Cat> (2,340)
S4534

>  <Name> (2,340)
6-Acetamidohexanoic acid

>  <Synonyms> (2,340)
6-Acetamidocaproic acid

>  <Target> (2,340)
Others

>  <Form> (2,340)
Free Base

>  <CAS> (2,340)
57-08-9

>  <URL> (2,340)
http://www.selleckchem.com/products/6-acetamidohexanoic-acid.html

$$$$

csChFnd80/02212513432D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,341)
3459

>  <Formula> (2,341)
C9H7NO

>  <MolWeight> (2,341)
145.15798

>  <Cat> (2,341)
S4547

>  <Name> (2,341)
8-Hydroxyquinoline

>  <Synonyms> (2,341)
8-Oxychinolin, 8-Quinolinol, Oxine

>  <Target> (2,341)
Bacterial

>  <Form> (2,341)
Free Base

>  <CAS> (2,341)
148-24-3

>  <URL> (2,341)
http://www.selleckchem.com/products/8-hydroxyquinoline.html

$$$$

csChFnd80/02212513432D

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.2264    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    8.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    9.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3465    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589    9.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9800    5.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    5.9375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    7.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7800    5.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  9  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 11 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (2,342)
3464

>  <Formula> (2,342)
C29H37N7O5S

>  <MolWeight> (2,342)
595.71298

>  <Cat> (2,342)
S5078

>  <Name> (2,342)
Osimertinib mesylate

>  <Synonyms> (2,342)
AZD9291 mesylate

>  <Target> (2,342)
EGFR

>  <Form> (2,342)
mesylate

>  <CAS> (2,342)
1421373-66-1

>  <URL> (2,342)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  6  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (2,343)
3466

>  <Formula> (2,343)
C14H14O3

>  <MolWeight> (2,343)
230.25916

>  <Cat> (2,343)
S5177

>  <Name> (2,343)
Naproxen

>  <Synonyms> (2,343)
N/A

>  <Target> (2,343)
COX

>  <Form> (2,343)
Free Base

>  <CAS> (2,343)
22204-53-1

>  <URL> (2,343)
http://www.selleckchem.com/products/naproxen.html

$$$$

csChFnd80/02212513432D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,344)
3470

>  <Formula> (2,344)
C6H10N2O5

>  <MolWeight> (2,344)
190.154

>  <Cat> (2,344)
S5301

>  <Name> (2,344)
Carglumic Acid

>  <Synonyms> (2,344)
Carbamylglutamic acid, Carbamino-L-glutamic acid, Ureidoglutaric acid, N-Carbamylglutamate

>  <Target> (2,344)
CPSase

>  <Form> (2,344)
Free Base

>  <CAS> (2,344)
1188-38-1

>  <URL> (2,344)
http://www.selleckchem.com/products/carglumic-acid.html

$$$$

csChFnd80/02212513432D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.2159    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6409    4.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    4.2158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    3.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    1.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0077    3.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4077    3.0831    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.1078    4.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1077    1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5077    1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2077    0.6579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6077    0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3077    1.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6078    3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2078    3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5078    4.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3080    4.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7080    4.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6160    5.5426    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  6  7  2  0  0  0  0
 14 15  1  0  0  0  0
  7 12  1  0  0  0  0
 15 16  2  0  0  0  0
  1  2  1  0  0  0  0
 15 17  1  0  0  0  0
 11  8  1  0  0  0  0
 17 18  1  0  0  0  0
  3  4  1  0  0  0  0
 18 19  2  0  0  0  0
  8  9  2  0  0  0  0
 19 20  1  0  0  0  0
  9  6  1  0  0  0  0
 20 21  2  0  0  0  0
 11 12  2  0  0  0  0
 21 22  1  0  0  0  0
  4  5  2  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  5  1  1  0  0  0  0
 23 24  1  0  0  0  0
  2  3  2  0  0  0  0
 22 25  1  0  0  0  0
  1  6  1  0  0  0  0
 25 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,345)
3473

>  <Formula> (2,345)
C19H17N4NaO2S

>  <MolWeight> (2,345)
388.41865

>  <Cat> (2,345)
S5502

>  <Name> (2,345)
Ilaprazole sodium

>  <Synonyms> (2,345)
IY-81149 sodium

>  <Target> (2,345)
ATPase,Proton Pump

>  <Form> (2,345)
Sodium Salt

>  <CAS> (2,345)
172152-50-0

>  <URL> (2,345)
http://www.selleckchem.com/products/iiaprazole-sodium.html

$$$$

csChFnd80/02212513432D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2645    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    5.5915    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    3.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    4.1978    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,346)
3474

>  <Formula> (2,346)
C13H12Cl2O4

>  <MolWeight> (2,346)
303.13798

>  <Cat> (2,346)
S5561

>  <Name> (2,346)
Ethacrynic Acid

>  <Synonyms> (2,346)
N/A

>  <Target> (2,346)
Others

>  <Form> (2,346)
Free Base

>  <CAS> (2,346)
58-54-8

>  <URL> (2,346)
http://www.selleckchem.com/products/ethacrynic-acid.html

$$$$

csChFnd80/02212513432D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    8.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    8.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    6.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    9.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    9.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0418    5.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    3.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0418    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9910    1.4412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,347)
3477

>  <Formula> (2,347)
C19H24ClNO

>  <MolWeight> (2,347)
317.85296

>  <Cat> (2,347)
S5656

>  <Name> (2,347)
Diphenylpyraline hydrochloride

>  <Synonyms> (2,347)
N/A

>  <Target> (2,347)
Dyes,Histamine Receptor

>  <Form> (2,347)
hydrochloride

>  <CAS> (2,347)
132-18-3

>  <URL> (2,347)
http://www.selleckchem.com/products/diphenylpyraline-hydrochloride.html

$$$$

csChFnd80/02212513432D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.9059    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    2.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    0.2347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432    3.8177    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565    1.3193    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    1.2552    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1674    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1487    0.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5797    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2795    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707    1.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5793    4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6589    1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3711    4.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7539    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7890    4.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,348)
3478

>  <Formula> (2,348)
C17H18N3NaO3S

>  <MolWeight> (2,348)
367.39789

>  <Cat> (2,348)
S5658

>  <Name> (2,348)
Omeprazole Sodium

>  <Synonyms> (2,348)
N/A

>  <Target> (2,348)
P450 (e.g. CYP17),Proton Pump

>  <Form> (2,348)
Sodium Salt

>  <CAS> (2,348)
95510-70-6

>  <URL> (2,348)
http://www.selleckchem.com/products/omeprazole-sodium.html

$$$$

csChFnd80/02212513432D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1783    1.4139    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,349)
3479

>  <Formula> (2,349)
C20H32ClNO2

>  <MolWeight> (2,349)
353.92658

>  <Cat> (2,349)
S5665

>  <Name> (2,349)
Drofenine Hydrochloride

>  <Synonyms> (2,349)
N/A

>  <Target> (2,349)
BChE

>  <Form> (2,349)
hydrochloride

>  <CAS> (2,349)
548-66-3

>  <URL> (2,349)
http://www.selleckchem.com/products/drofenine-hydrochloride.html

$$$$

csChFnd80/02212513432D

 21 20  0  0  0  0  0  0  0  0999 V2000
    7.2935    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    2.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5204    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    2.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5211    4.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5063    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    4.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7335    4.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    6.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9447    4.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1576    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9447    2.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    0.4441    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,350)
3480

>  <Formula> (2,350)
C16H26ClNO3

>  <MolWeight> (2,350)
315.83554

>  <Cat> (2,350)
S5666

>  <Name> (2,350)
Moxisylyte hydrochloride

>  <Synonyms> (2,350)
thymoxamine hydrochloride

>  <Target> (2,350)
Adrenergic Receptor

>  <Form> (2,350)
hydrochloride

>  <CAS> (2,350)
964-52-3

>  <URL> (2,350)
http://www.selleckchem.com/products/moxisylyte-hydrochloride.html

$$$$

csChFnd80/02212513432D

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.7586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.7586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5462    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  1  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 16 17  1  0  0  0  0
 15 16  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,351)
3481

>  <Formula> (2,351)
C18H24ClNO3

>  <MolWeight> (2,351)
337.84106

>  <Cat> (2,351)
S5669

>  <Name> (2,351)
Isoxsuprine hydrochloride

>  <Synonyms> (2,351)
N/A

>  <Target> (2,351)
Adrenergic Receptor

>  <Form> (2,351)
hydrochloride

>  <CAS> (2,351)
579-56-6

>  <URL> (2,351)
http://www.selleckchem.com/products/isoxsuprine-hydrochloride.html

$$$$

csChFnd80/02212513432D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    6.4294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,352)
3482

>  <Formula> (2,352)
C16H21Cl2N3

>  <MolWeight> (2,352)
326.26404

>  <Cat> (2,352)
S5670

>  <Name> (2,352)
Chloropyramine hydrochloride

>  <Synonyms> (2,352)
Halopyramine hydrochloride

>  <Target> (2,352)
Histamine Receptor

>  <Form> (2,352)
hydrochloride

>  <CAS> (2,352)
6170-42-9

>  <URL> (2,352)
http://www.selleckchem.com/products/chloropyramine-hydrochloride.html

$$$$

csChFnd80/02212513432D

 37 34  0  0  0  0  0  0  0  0999 V2000
   15.2177    9.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0079   10.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4301   10.2497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.2046    8.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7929    9.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4301   11.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6465    9.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9869    7.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7772    8.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5805   10.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6631   12.3568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5647    7.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6631   13.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4824   14.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9082   14.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5303    7.4055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.5303    6.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5303    8.8055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9303    7.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1303    7.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   25.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5104    2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3006    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7228    2.7863    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.4972    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0856    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7228    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9392    2.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2796    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0698    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8732    2.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9558    4.8934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8574    0.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9558    6.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7751    6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2009    6.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 30 31  2  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,353)
3486

>  <Formula> (2,353)
C22H40N2O12S

>  <MolWeight> (2,353)
556.6242

>  <Cat> (2,353)
S5683

>  <Name> (2,353)
Isoproterenol sulfate dihydrate

>  <Synonyms> (2,353)
N/A

>  <Target> (2,353)
Adrenergic Receptor

>  <Form> (2,353)
dihydrate

>  <CAS> (2,353)
299-95-6

>  <URL> (2,353)
http://www.selleckchem.com/products/isoproterenol-sulfate-dihydrate.html

$$$$

csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4342    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    3.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    5.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774    4.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2603    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
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  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,354)
3487

>  <Formula> (2,354)
C15H14O3

>  <MolWeight> (2,354)
242.26986

>  <Cat> (2,354)
S5684

>  <Name> (2,354)
Lapachol

>  <Synonyms> (2,354)
Tecomin, CI75490, Bethabarra wood, Greenhartin

>  <Target> (2,354)
Antiviral

>  <Form> (2,354)
Free Base

>  <CAS> (2,354)
84-79-7

>  <URL> (2,354)
http://www.selleckchem.com/products/lapachol.html

$$$$

csChFnd80/02212513432D

 19 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    5.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3965    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1430    0.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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  4 10  2  0  0  0  0
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  8 14  2  0  0  0  0
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 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
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 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,355)
3489

>  <Formula> (2,355)
C15H8N2O2

>  <MolWeight> (2,355)
248.23622

>  <Cat> (2,355)
S5686

>  <Name> (2,355)
Tryptanthrin

>  <Synonyms> (2,355)
N/A

>  <Target> (2,355)
Immunology & Inflammation related

>  <Form> (2,355)
Free Base

>  <CAS> (2,355)
13220-57-0

>  <URL> (2,355)
http://www.selleckchem.com/products/tryptanthrin.html

$$$$

csChFnd80/02212513432D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    5.0229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,356)
3494

>  <Formula> (2,356)
C16H16N4O2S2

>  <MolWeight> (2,356)
360.45384

>  <Cat> (2,356)
S5696

>  <Name> (2,356)
JNJ0966

>  <Synonyms> (2,356)
N/A

>  <Target> (2,356)
MMP

>  <Form> (2,356)
Free Base

>  <CAS> (2,356)
315705-75-0

>  <URL> (2,356)
http://www.selleckchem.com/products/jnj0966.html

$$$$

csChFnd80/02212513432D

 27 28  0  0  0  0  0  0  0  0999 V2000
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 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
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M  END
>  <Mol_ID> (2,357)
3496

>  <Formula> (2,357)
C19H24N2O6

>  <MolWeight> (2,357)
376.40366

>  <Cat> (2,357)
S5698

>  <Name> (2,357)
Ketorolac tromethamine salt

>  <Synonyms> (2,357)
N/A

>  <Target> (2,357)
COX

>  <Form> (2,357)
tromethamine salt

>  <CAS> (2,357)
74103-07-4

>  <URL> (2,357)
http://www.selleckchem.com/products/ketorolac-tromethamine-salt.html

$$$$

csChFnd80/02212513432D

 31 32  0  0  0  0  0  0  0  0999 V2000
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  3  7  1  6  0  0  0
 10  3  1  0  0  0  0
  4  7  1  0  0  0  0
 16  4  2  0  0  0  0
 21  4  1  0  0  0  0
  9  5  2  0  0  0  0
 14  6  1  0  0  0  0
  8 13  1  1  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
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 22 13  1  0  0  0  0
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 27 21  1  0  0  0  0
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 29 27  1  0  0  0  0
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M  END
>  <Mol_ID> (2,358)
3497

>  <Formula> (2,358)
C23H36O7

>  <MolWeight> (2,358)
424.52774

>  <Cat> (2,358)
S5713

>  <Name> (2,358)
Pravastatin

>  <Synonyms> (2,358)
CS-514

>  <Target> (2,358)
HMG-CoA Reductase

>  <Form> (2,358)
Free Base

>  <CAS> (2,358)
81093-37-0

>  <URL> (2,358)
http://www.selleckchem.com/products/pravastatin.html

$$$$

csChFnd80/02212513432D

 41 44  0  0  0  0  0  0  0  0999 V2000
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  4  9  2  0  0  0  0
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M  END
>  <Mol_ID> (2,359)
3498

>  <Formula> (2,359)
C33H35FN2O5

>  <MolWeight> (2,359)
558.6398032

>  <Cat> (2,359)
S5715

>  <Name> (2,359)
Atorvastatin

>  <Synonyms> (2,359)
N/A

>  <Target> (2,359)
Autophagy,HMG-CoA Reductase

>  <Form> (2,359)
Free Base

>  <CAS> (2,359)
134523-00-5

>  <URL> (2,359)
http://www.selleckchem.com/products/atorvastatin.html

$$$$

csChFnd80/02212513432D

 15 17  0  0  0  0  0  0  0  0999 V2000
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 11 15  2  0  0  0  0
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 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,360)
3504

>  <Formula> (2,360)
C13H16N2

>  <MolWeight> (2,360)
200.27954

>  <Cat> (2,360)
S5727

>  <Name> (2,360)
Tetryzoline

>  <Synonyms> (2,360)
Tetrahydrozoline

>  <Target> (2,360)
Adrenergic Receptor

>  <Form> (2,360)
Free Base

>  <CAS> (2,360)
84-22-0

>  <URL> (2,360)
http://www.selleckchem.com/products/tetryzoline.html

$$$$

csChFnd80/02212513432D

 18 18  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  0  0  0  0
  6  8  1  0  0  0  0
  4  5  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,361)
3506

>  <Formula> (2,361)
C12H18N2O4

>  <MolWeight> (2,361)
254.28232

>  <Cat> (2,361)
S5735

>  <Name> (2,361)
Midodrine

>  <Synonyms> (2,361)
N/A

>  <Target> (2,361)
Adrenergic Receptor

>  <Form> (2,361)
Free Base

>  <CAS> (2,361)
42794-76-3

>  <URL> (2,361)
http://www.selleckchem.com/products/midodrine.html

$$$$

csChFnd80/02212513432D

 27 28  0  0  0  0  0  0  0  0999 V2000
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 19  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 27 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,362)
3508

>  <Formula> (2,362)
C20H24Cl2N2O3

>  <MolWeight> (2,362)
411.32216

>  <Cat> (2,362)
S5737

>  <Name> (2,362)
Diclofenac Epolamine

>  <Synonyms> (2,362)
DHEP, DIEP, diclofenac hydroxyethylpyrrolidine

>  <Target> (2,362)
Immunology & Inflammation related

>  <Form> (2,362)
Epolamine

>  <CAS> (2,362)
119623-66-4

>  <URL> (2,362)
http://www.selleckchem.com/products/diclofenac-epolamine.html

$$$$

csChFnd80/02212513432D

 23 27  0  0  0  0  0  0  0  0999 V2000
    4.8496    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  6  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  5  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
 10  2  2  0  0  0  0
 11  4  1  0  0  0  0
 12  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  2  0  0  0  0
 16  7  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 12  1  0  0  0  0
 20 18  1  0  0  0  0
  6  3  1  0  0  0  0
 14  8  1  0  0  0  0
 20 12  1  0  0  0  0
 19 17  2  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 11  1  0  0  0  0
  7 23  1  6  0  0  0
M  END
>  <Mol_ID> (2,363)
3510

>  <Formula> (2,363)
C19H24N2O

>  <MolWeight> (2,363)
296.40666

>  <Cat> (2,363)
S5740

>  <Name> (2,363)
Palonosetron

>  <Synonyms> (2,363)
RS25259, RS 25259 197

>  <Target> (2,363)
5-HT Receptor

>  <Form> (2,363)
Free Base

>  <CAS> (2,363)
135729-61-2

>  <URL> (2,363)
http://www.selleckchem.com/products/palonosetron.html

$$$$

csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6556    2.7735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    4.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    4.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,364)
3517

>  <Formula> (2,364)
C17H19ClN2S

>  <MolWeight> (2,364)
318.86416

>  <Cat> (2,364)
S5749

>  <Name> (2,364)
Chlorpromazine

>  <Synonyms> (2,364)
CPZ

>  <Target> (2,364)
5-HT Receptor,Dopamine Receptor,Potassium Channel,Sodium Channel

>  <Form> (2,364)
Free Base

>  <CAS> (2,364)
50-53-3

>  <URL> (2,364)
http://www.selleckchem.com/products/chlorpromazine.html

$$$$

csChFnd80/02212513432D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.9900    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214    0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3618    1.5035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408    4.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081    5.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293    5.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2156    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0311    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9312    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6312    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  5 13  1  0  0  0  0
  8 13  2  0  0  0  0
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 14 17  1  0  0  0  0
  6 15  1  0  0  0  0
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 10 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 19 28  2  0  0  0  0
 23 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  2  0  0  0  0
 17 29  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,365)
3520

>  <Formula> (2,365)
C24H19FN2O3

>  <MolWeight> (2,365)
402.4176632

>  <Cat> (2,365)
S5753

>  <Name> (2,365)
Setipiprant (ACT-129968)

>  <Synonyms> (2,365)
KYTH-105

>  <Target> (2,365)
Prostaglandin Receptor

>  <Form> (2,365)
Free Base

>  <CAS> (2,365)
866460-33-5

>  <URL> (2,365)
http://www.selleckchem.com/products/act-129968-setipiprant.html

$$$$

csChFnd80/02212513432D

 13 12  0  0  0  0  0  0  0  0999 V2000
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  1  4  1  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,366)
3528

>  <Formula> (2,366)
C6H8O7

>  <MolWeight> (2,366)
192.12352

>  <Cat> (2,366)
S5761

>  <Name> (2,366)
Citric acid

>  <Synonyms> (2,366)
N/A

>  <Target> (2,366)
Others

>  <Form> (2,366)
Free Base

>  <CAS> (2,366)
77-92-9

>  <URL> (2,366)
http://www.selleckchem.com/products/citric-acid.html

$$$$

csChFnd80/02212513432D

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    6.1865    2.6736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
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 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
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 19 23  1  0  0  0  0
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M  END
>  <Mol_ID> (2,367)
3531

>  <Formula> (2,367)
C22H21N3O2

>  <MolWeight> (2,367)
359.42104

>  <Cat> (2,367)
S5764

>  <Name> (2,367)
YM 90709

>  <Synonyms> (2,367)
N/A

>  <Target> (2,367)
IL Receptor,Interleukins

>  <Form> (2,367)
Free Base

>  <CAS> (2,367)
163769-88-8

>  <URL> (2,367)
http://www.selleckchem.com/products/ym-90709.html

$$$$

csChFnd80/02212513432D

 39 39  0  0  0  0  0  0  0  0999 V2000
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   19.3897    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3275    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7524    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4778    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6902    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9648    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9027    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10  1  1  0  0  0  0
 28  1  1  0  0  0  0
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  2  6  1  0  0  0  0
  4  2  1  0  0  0  0
 18  2  2  0  0  0  0
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 20  3  1  0  0  0  0
  5  4  1  0  0  0  0
  4 21  1  6  0  0  0
 11  5  1  0  0  0  0
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  7  8  1  0  0  0  0
 13  7  1  0  0  0  0
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  8 12  1  0  0  0  0
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M  END
>  <Mol_ID> (2,368)
3534

>  <Formula> (2,368)
C30H53N3O6

>  <MolWeight> (2,368)
551.75832

>  <Cat> (2,368)
S5767

>  <Name> (2,368)
Aliskiren

>  <Synonyms> (2,368)
CGP 60536

>  <Target> (2,368)
RAAS

>  <Form> (2,368)
Free Base

>  <CAS> (2,368)
173334-57-1

>  <URL> (2,368)
http://www.selleckchem.com/products/aliskiren.html

$$$$

csChFnd80/02212513432D

 10  9  0  0  0  0  0  0  0  0999 V2000
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    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,369)
3537

>  <Formula> (2,369)
C6H11NOS2

>  <MolWeight> (2,369)
177.28764

>  <Cat> (2,369)
S5771

>  <Name> (2,369)
Sulforaphane

>  <Synonyms> (2,369)
N/A

>  <Target> (2,369)
HDAC,Heme Oxygenase,NF-¦ÊB,Nrf2,ROS

>  <Form> (2,369)
Free Base

>  <CAS> (2,369)
4478-93-7

>  <URL> (2,369)
http://www.selleckchem.com/products/sulforaphane.html

$$$$

csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,370)
3538

>  <Formula> (2,370)
C17H13N3O2

>  <MolWeight> (2,370)
291.30402

>  <Cat> (2,370)
S5772

>  <Name> (2,370)
AS-8351

>  <Synonyms> (2,370)
N/A

>  <Target> (2,370)
Histone Demethylase

>  <Form> (2,370)
Free Base

>  <CAS> (2,370)
796-42-9

>  <URL> (2,370)
http://www.selleckchem.com/products/as-8351.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,371)
3540

>  <Formula> (2,371)
C17H10F9NO2

>  <MolWeight> (2,371)
431.2524288

>  <Cat> (2,371)
S5775

>  <Name> (2,371)
SR1078

>  <Synonyms> (2,371)
N/A

>  <Target> (2,371)
ROR

>  <Form> (2,371)
Free Base

>  <CAS> (2,371)
1246525-60-9

>  <URL> (2,371)
http://www.selleckchem.com/products/sr1078.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,372)
3544

>  <Formula> (2,372)
C19H21N5O4

>  <MolWeight> (2,372)
383.40114

>  <Cat> (2,372)
S5780

>  <Name> (2,372)
Prazosin

>  <Synonyms> (2,372)
N/A

>  <Target> (2,372)
Adrenergic Receptor

>  <Form> (2,372)
Free Base

>  <CAS> (2,372)
19216-56-9

>  <URL> (2,372)
http://www.selleckchem.com/products/prazosin.html

$$$$

csChFnd80/02212513432D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,373)
3545

>  <Formula> (2,373)
C28H27NO4S

>  <MolWeight> (2,373)
473.58328

>  <Cat> (2,373)
S5781

>  <Name> (2,373)
Raloxifene

>  <Synonyms> (2,373)
Keoxifene, Pharoxifene, LY-139481, LY-156758, CCRIS-7129

>  <Target> (2,373)
Estrogen/progestogen Receptor

>  <Form> (2,373)
Free Base

>  <CAS> (2,373)
84449-90-1

>  <URL> (2,373)
http://www.selleckchem.com/products/raloxifene.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,374)
3549

>  <Formula> (2,374)
C31H44N2O5S

>  <MolWeight> (2,374)
556.75646

>  <Cat> (2,374)
S5787

>  <Name> (2,374)
Dronedarone

>  <Synonyms> (2,374)
SR33589

>  <Target> (2,374)
Adrenergic Receptor

>  <Form> (2,374)
Free Base

>  <CAS> (2,374)
141626-36-0

>  <URL> (2,374)
http://www.selleckchem.com/products/dronedarone.html

$$$$

csChFnd80/02212513432D

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M  END
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3550

>  <Formula> (2,375)
C16H17BrN2S

>  <MolWeight> (2,375)
349.28858

>  <Cat> (2,375)
S5791

>  <Name> (2,375)
Cyclic Pifithrin-¦Á hydrobromide

>  <Synonyms> (2,375)
N/A

>  <Target> (2,375)
p53

>  <Form> (2,375)
hydrobromide

>  <CAS> (2,375)
511296-88-1

>  <URL> (2,375)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/02212513432D

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 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,376)
3551

>  <Formula> (2,376)
C22H21ClN2O3

>  <MolWeight> (2,376)
396.86674

>  <Cat> (2,376)
S5792

>  <Name> (2,376)
CID 2011756

>  <Synonyms> (2,376)
N/A

>  <Target> (2,376)
PKD

>  <Form> (2,376)
Free Base

>  <CAS> (2,376)
638156-11-3

>  <URL> (2,376)
http://www.selleckchem.com/products/cid-2011756.html

$$$$

csChFnd80/02212513432D

 28 31  0  0  0  0  0  0  0  0999 V2000
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 19  2  1  0  0  0  0
  3  9  2  0  0  0  0
  4  3  1  0  0  0  0
  6  3  1  0  0  0  0
 14  4  1  0  0  0  0
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 13  5  1  0  0  0  0
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  8  6  1  0  0  0  0
 12  7  1  0  0  0  0
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 14  8  1  0  0  0  0
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>  <Mol_ID> (2,377)
3552

>  <Formula> (2,377)
C22H23N5O

>  <MolWeight> (2,377)
373.45092

>  <Cat> (2,377)
S5793

>  <Name> (2,377)
Motesanib (AMG-706)

>  <Synonyms> (2,377)
N/A

>  <Target> (2,377)
VEGFR

>  <Form> (2,377)
Free Base

>  <CAS> (2,377)
453562-69-1

>  <URL> (2,377)
http://www.selleckchem.com/products/motesanib-amg-706.html

$$$$

csChFnd80/02212513432D

 37 40  0  0  0  0  0  0  0  0999 V2000
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  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
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  6  9  1  0  0  0  0
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 27 28  1  0  0  0  0
  8 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  1  0  0  0
 21 30  2  0  0  0  0
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  2 21  1  0  0  0  0
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M  END
>  <Mol_ID> (2,378)
3553

>  <Formula> (2,378)
C26H43NO5

>  <MolWeight> (2,378)
449.62332

>  <Cat> (2,378)
S5794

>  <Name> (2,378)
Glycochenodeoxycholic acid

>  <Synonyms> (2,378)
Glycochenodeoxycholate, Chenodeoxycholylglycine, Glycine chenodeoxycholate

>  <Target> (2,378)
Others

>  <Form> (2,378)
Free Base

>  <CAS> (2,378)
640-79-9

>  <URL> (2,378)
http://www.selleckchem.com/products/glycochenodeoxycholic-acid.html

$$$$

csChFnd80/02212513432D

 13 14  0  0  0  0  0  0  0  0999 V2000
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  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  5  7  1  0  0  0  0
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M  END
>  <Mol_ID> (2,379)
3554

>  <Formula> (2,379)
C12H13N

>  <MolWeight> (2,379)
171.23832

>  <Cat> (2,379)
S5795

>  <Name> (2,379)
Rasagiline

>  <Synonyms> (2,379)
TVP-1012

>  <Target> (2,379)
MAO

>  <Form> (2,379)
Free Base

>  <CAS> (2,379)
136236-51-6

>  <URL> (2,379)
http://www.selleckchem.com/products/rasagiline.html

$$$$

csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0308    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8538    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  2  0  0  0  0
 16 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,380)
3555

>  <Formula> (2,380)
C15H11Cl2NO3

>  <MolWeight> (2,380)
324.15874

>  <Cat> (2,380)
S5800

>  <Name> (2,380)
Alda 1

>  <Synonyms> (2,380)
N/A

>  <Target> (2,380)
Dehydrogenase

>  <Form> (2,380)
Free Base

>  <CAS> (2,380)
349438-38-6

>  <URL> (2,380)
http://www.selleckchem.com/products/alda-1.html

$$$$

csChFnd80/02212513432D

 19 18  0  0  0  0  0  0  0  0999 V2000
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  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,381)
3556

>  <Formula> (2,381)
C15H24ClNO2

>  <MolWeight> (2,381)
285.80956

>  <Cat> (2,381)
S5802

>  <Name> (2,381)
Alprenolol hydrochloride

>  <Synonyms> (2,381)
N/A

>  <Target> (2,381)
Adrenergic Receptor

>  <Form> (2,381)
Hydrochloride

>  <CAS> (2,381)
13707-88-5

>  <URL> (2,381)
http://www.selleckchem.com/products/alprenolol-hydrochloride.html

$$$$

csChFnd80/02212513432D

 25 27  0  0  0  0  0  0  0  0999 V2000
   13.3472    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1113    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0036    0.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,382)
3560

>  <Formula> (2,382)
C20H26N2O3

>  <MolWeight> (2,382)
342.43204

>  <Cat> (2,382)
S5806

>  <Name> (2,382)
Cilostamide

>  <Synonyms> (2,382)
OPC 3689

>  <Target> (2,382)
PDE

>  <Form> (2,382)
Free Base

>  <CAS> (2,382)
68550-75-4

>  <URL> (2,382)
http://www.selleckchem.com/products/cilostamide.html

$$$$

csChFnd80/02212513432D

 27 29  0  0  0  0  0  0  0  0999 V2000
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    1.2278    9.8706    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
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M  END
>  <Mol_ID> (2,383)
3561

>  <Formula> (2,383)
C20H18N2O4S

>  <MolWeight> (2,383)
382.43292

>  <Cat> (2,383)
S5807

>  <Name> (2,383)
HMN-176

>  <Synonyms> (2,383)
N/A

>  <Target> (2,383)
PLK

>  <Form> (2,383)
Free Base

>  <CAS> (2,383)
173529-10-7

>  <URL> (2,383)
http://www.selleckchem.com/products/hmn-176.html

$$$$

csChFnd80/02212513432D

 44 48  0  0  0  0  0  0  0  0999 V2000
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 30 31  1  0  0  0  0
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M  END
>  <Mol_ID> (2,384)
3562

>  <Formula> (2,384)
C29H27F2N7O5S

>  <MolWeight> (2,384)
623.6303864

>  <Cat> (2,384)
S5808

>  <Name> (2,384)
Relugolix

>  <Synonyms> (2,384)
RVT-601, TAK-385

>  <Target> (2,384)
GNRH Receptor

>  <Form> (2,384)
Free Base

>  <CAS> (2,384)
737789-87-6

>  <URL> (2,384)
http://www.selleckchem.com/products/relugolix.html

$$$$

csChFnd80/02212513432D

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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
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 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (2,385)
3565

>  <Formula> (2,385)
C22H28ClNO5

>  <MolWeight> (2,385)
421.91442

>  <Cat> (2,385)
S5812

>  <Name> (2,385)
Choline Fenofibrate

>  <Synonyms> (2,385)
ABT-335

>  <Target> (2,385)
PPAR

>  <Form> (2,385)
Free Base

>  <CAS> (2,385)
856676-23-8

>  <URL> (2,385)
http://www.selleckchem.com/products/choline-fenofibrate.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,386)
3566

>  <Formula> (2,386)
C12H17N3O3S

>  <MolWeight> (2,386)
283.34668

>  <Cat> (2,386)
S5814

>  <Name> (2,386)
cariporide

>  <Synonyms> (2,386)
HOE-642

>  <Target> (2,386)
Sodium Channel

>  <Form> (2,386)
Free Base

>  <CAS> (2,386)
159138-80-4

>  <URL> (2,386)
http://www.selleckchem.com/products/cariporide.html

$$$$

csChFnd80/02212513432D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,387)
3567

>  <Formula> (2,387)
C18H19F3N2O4S2

>  <MolWeight> (2,387)
448.4796696

>  <Cat> (2,387)
S5815

>  <Name> (2,387)
WAY-316606

>  <Synonyms> (2,387)
N/A

>  <Target> (2,387)
SFRP,Wnt/beta-catenin

>  <Form> (2,387)
Free Base

>  <CAS> (2,387)
915759-45-4

>  <URL> (2,387)
http://www.selleckchem.com/products/way-316606.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,388)
3569

>  <Formula> (2,388)
C19H18N2O5S2

>  <MolWeight> (2,388)
418.48662

>  <Cat> (2,388)
S5817

>  <Name> (2,388)
GSK0660

>  <Synonyms> (2,388)
N/A

>  <Target> (2,388)
PPAR

>  <Form> (2,388)
Free Base

>  <CAS> (2,388)
1014691-61-2

>  <URL> (2,388)
http://www.selleckchem.com/products/gsk0660.html

$$$$

csChFnd80/02212513432D

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    5.8901    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.8306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1648    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4 11  2  0  0  0  0
 12 13  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 18 23  2  0  0  0  0
 14 22  1  0  0  0  0
 12 14  1  0  0  0  0
  2 12  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
  3 24  1  0  0  0  0
  7 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,389)
3570

>  <Formula> (2,389)
C21H16FN7O

>  <MolWeight> (2,389)
401.3964432

>  <Cat> (2,389)
S5818

>  <Name> (2,389)
acalisib (GS-9820)

>  <Synonyms> (2,389)
CAL-120

>  <Target> (2,389)
PI3K

>  <Form> (2,389)
Free Base

>  <CAS> (2,389)
870281-34-8

>  <URL> (2,389)
http://www.selleckchem.com/products/acalisib-gs-9820.html

$$$$

csChFnd80/02212513432D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.4765    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1178    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1178    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3334    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3281    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1178    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    6.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4765    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,390)
3572

>  <Formula> (2,390)
C18H32O2

>  <MolWeight> (2,390)
280.44548

>  <Cat> (2,390)
S5821

>  <Name> (2,390)
Linoleic acid

>  <Synonyms> (2,390)
9,12-octadecadienoic acid

>  <Target> (2,390)
Others

>  <Form> (2,390)
Free Base

>  <CAS> (2,390)
60-33-3

>  <URL> (2,390)
http://www.selleckchem.com/products/linoleic-acid.html

$$$$

csChFnd80/02212513432D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2744    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,391)
3607

>  <Formula> (2,391)
C7H16N2O

>  <MolWeight> (2,391)
144.21474

>  <Cat> (2,391)
S6187

>  <Name> (2,391)
N-(5-Aminopentyl)acetamide

>  <Synonyms> (2,391)
Monoacetylcadaverine, N-Acetylcadaverine

>  <Target> (2,391)
Others

>  <Form> (2,391)
free base

>  <CAS> (2,391)
32343-73-0

>  <URL> (2,391)
http://www.selleck.cn/products/n-aminopentyl-acetamide.html

$$$$

csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,392)
3611

>  <Formula> (2,392)
C16H12N2O

>  <MolWeight> (2,392)
248.27928

>  <Cat> (2,392)
S6191

>  <Name> (2,392)
Sudan I

>  <Synonyms> (2,392)
C.I. Solvent Yellow 14

>  <Target> (2,392)
Dyes

>  <Form> (2,392)
free base

>  <CAS> (2,392)
842-07-9

>  <URL> (2,392)
http://www.selleck.cn/products/sudan-i.html

$$$$

csChFnd80/02212513432D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,393)
3614

>  <Formula> (2,393)
C4H8S

>  <MolWeight> (2,393)
88.17132

>  <Cat> (2,393)
S6204

>  <Name> (2,393)
Allyl Methyl Sulfide

>  <Synonyms> (2,393)
3-Methylthio-1-propene

>  <Target> (2,393)
Others

>  <Form> (2,393)
free base

>  <CAS> (2,393)
10152-76-8

>  <URL> (2,393)
http://www.selleck.cn/products/allyl-methyl-sulfide.html

$$$$

csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.8090    3.7858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8090    2.3673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3952    3.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    5.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092    1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    5.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241    5.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    0.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7743    4.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7341    2.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1090    1.1549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,394)
3669

>  <Formula> (2,394)
C15H24

>  <MolWeight> (2,394)
204.35106

>  <Cat> (2,394)
S6058

>  <Name> (2,394)
¦Â-Caryophyllene

>  <Synonyms> (2,394)
N/A

>  <Target> (2,394)
Immunology & Inflammation related

>  <Form> (2,394)
free base

>  <CAS> (2,394)
87-44-5

>  <URL> (2,394)
http://www.selleck.cn/products/caryophyllene.html

$$$$

csChFnd80/02212513432D

 35 37  0  0  0  0  0  0  0  0999 V2000
    7.2678    2.7959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2678    4.2104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4892    2.1008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0501    2.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0501    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    5.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6927    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    0.7008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    2.7959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0501    0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6932    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9051    2.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6361    2.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6361    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9057    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1188    4.2092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9057    6.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    1.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    1.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7085    2.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 14  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  1  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 22 24  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,395)
3675

>  <Formula> (2,395)
C22H26N2O9

>  <MolWeight> (2,395)
462.44984

>  <Cat> (2,395)
S6068

>  <Name> (2,395)
Doxycycline monohydrate

>  <Synonyms> (2,395)
N/A

>  <Target> (2,395)
Antibiotics

>  <Form> (2,395)
monohydrate

>  <CAS> (2,395)
17086-28-1

>  <URL> (2,395)
http://www.selleck.cn/products/doxycycline-monohydrate.html

$$$$

csChFnd80/02212513432D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 18  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,396)
3679

>  <Formula> (2,396)
C14H11Cl2NO2

>  <MolWeight> (2,396)
296.14864

>  <Cat> (2,396)
S6073

>  <Name> (2,396)
Diclofenac acid

>  <Synonyms> (2,396)
N/A

>  <Target> (2,396)
COX,Immunology & Inflammation related

>  <Form> (2,396)
free base

>  <CAS> (2,396)
15307-86-5

>  <URL> (2,396)
http://www.selleck.cn/products/diclofenac-acid.html

$$$$

csChFnd80/02212513432D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,397)
3690

>  <Formula> (2,397)
C10H7NO2

>  <MolWeight> (2,397)
173.16808

>  <Cat> (2,397)
S6095

>  <Name> (2,397)
Quinoline-4-carboxylic acid

>  <Synonyms> (2,397)
4-Carboxyquinoline

>  <Target> (2,397)
Others

>  <Form> (2,397)
free base

>  <CAS> (2,397)
486-74-8

>  <URL> (2,397)
http://www.selleck.cn/products/quinoline-4-carboxylic-acid.html

$$$$

csChFnd80/02212513432D

 18 17  0  0  0  0  0  0  0  0999 V2000
    7.2791    2.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    4.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    4.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    4.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    2.0854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    7.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    4.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    4.9186    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    3.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117    6.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4984    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    4.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    7.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  3  7  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 11  1  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  7 17  1  0  0  0  0
A   18
xH2O
M  END
>  <Mol_ID> (2,398)
3704

>  <Formula> (2,398)
C8H10NO6PR

>  <MolWeight> (2,398)
247.141861

>  <Cat> (2,398)
S6115

>  <Name> (2,398)
Pyridoxal 5¡ä-phosphate hydrate

>  <Synonyms> (2,398)
pyridoxal phosphate, Vitamin B6 phosphate, PAL-P, PLP

>  <Target> (2,398)
DNA/RNA Synthesis

>  <Form> (2,398)
hydrate

>  <CAS> (2,398)
853645-22-4

>  <URL> (2,398)
http://www.selleck.cn/products/pyridoxal-5-phosphate-hydrate.html

$$$$

csChFnd80/02212513432D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.2786    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2725    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    3.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,399)
3705

>  <Formula> (2,399)
C10H18O

>  <MolWeight> (2,399)
154.24932

>  <Cat> (2,399)
S6118

>  <Name> (2,399)
Terpinen-4-ol

>  <Synonyms> (2,399)
N/A

>  <Target> (2,399)
Fungal

>  <Form> (2,399)
free base

>  <CAS> (2,399)
562-74-3

>  <URL> (2,399)
http://www.selleck.cn/products/terpinen-4-ol.html

$$$$

csChFnd80/02212513432D

  9  8  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,400)
3717

>  <Formula> (2,400)
C4H8N2O3

>  <MolWeight> (2,400)
132.11792

>  <Cat> (2,400)
S6143

>  <Name> (2,400)
Ureidopropionic acid

>  <Synonyms> (2,400)
N/A

>  <Target> (2,400)
Others

>  <Form> (2,400)
free base

>  <CAS> (2,400)
462-88-4

>  <URL> (2,400)
http://www.selleck.cn/products/ureidopropionic-acid.html

$$$$

csChFnd80/02212513432D

 20 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,401)
3720

>  <Formula> (2,401)
C16H30O4

>  <MolWeight> (2,401)
286.407

>  <Cat> (2,401)
S6147

>  <Name> (2,401)
Hexadecanedioic acid

>  <Synonyms> (2,401)
Thapsic acid, Hexadecanedioate, Palmitic acid

>  <Target> (2,401)
Others

>  <Form> (2,401)
free base

>  <CAS> (2,401)
505-54-4

>  <URL> (2,401)
http://www.selleck.cn/products/hexadecanedioic-acid.html

$$$$

csChFnd80/02212513432D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    1.4004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,402)
3737

>  <Formula> (2,402)
C6H5NO2

>  <MolWeight> (2,402)
123.1094

>  <Cat> (2,402)
S6249

>  <Name> (2,402)
Picolinic acid (PCL 016)

>  <Synonyms> (2,402)
N/A

>  <Target> (2,402)
Immunology & Inflammation related

>  <Form> (2,402)
free base

>  <CAS> (2,402)
98-98-6

>  <URL> (2,402)
http://www.selleck.cn/products/picolinic-acid-pcl-016.html

$$$$

csChFnd80/02212513432D

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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
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 10 11  1  0  0  0  0
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 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
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 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
  1  7  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
 27 28  1  0  0  0  0
  6 21  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
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 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  END
>  <Mol_ID> (2,403)
3770

>  <Formula> (2,403)
C26H38Cl2N10O4

>  <MolWeight> (2,403)
625.55052

>  <Cat> (2,403)
S6288

>  <Name> (2,403)
Chlorhexidine diacetate

>  <Synonyms> (2,403)
Hibitane diacetate

>  <Target> (2,403)
Anti-infection

>  <Form> (2,403)
diacetate

>  <CAS> (2,403)
56-95-1

>  <URL> (2,403)
http://www.selleck.cn/products/chlorhexidine-diacetate.html

$$$$

csChFnd80/02212513432D

 11 11  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,404)
3774

>  <Formula> (2,404)
C8H8O3

>  <MolWeight> (2,404)
152.14732

>  <Cat> (2,404)
S6295

>  <Name> (2,404)
2-Methoxybenzoic acid

>  <Synonyms> (2,404)
o-Anisic acid

>  <Target> (2,404)
Others

>  <Form> (2,404)
free base

>  <CAS> (2,404)
579-75-9

>  <URL> (2,404)
http://www.selleck.cn/products/2-methoxybenzoic-acid.html

$$$$

csChFnd80/02212513432D

  7  6  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,405)
3801

>  <Formula> (2,405)
C4H8O2S

>  <MolWeight> (2,405)
120.17012

>  <Cat> (2,405)
S6341

>  <Name> (2,405)
3-(Methylthio)propionic acid

>  <Synonyms> (2,405)
3-methylthiopropionate, 4-Thiapentanoic acid, 3-Methylsulfanylpropionic acid

>  <Target> (2,405)
Others

>  <Form> (2,405)
free base

>  <CAS> (2,405)
646-01-5

>  <URL> (2,405)
http://www.selleck.cn/products/methylthio-propionic-acid.html

$$$$

csChFnd80/02212513432D

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  5 11  1  0  0  0  0
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 13 16  1  0  0  0  0
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 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
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 30 31  2  0  0  0  0
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M  END
>  <Mol_ID> (2,406)
3809

>  <Formula> (2,406)
C26H42NNaO5

>  <MolWeight> (2,406)
471.60515

>  <Cat> (2,406)
S6355

>  <Name> (2,406)
Glycochenodeoxycholic acid sodium salt

>  <Synonyms> (2,406)
N/A

>  <Target> (2,406)
Others

>  <Form> (2,406)
sodium salt

>  <CAS> (2,406)
16564-43-5

>  <URL> (2,406)
http://www.selleck.cn/products/glycochenodeoxycholic-acid-sodium-salt.html

$$$$

csChFnd80/02212513432D

 38 43  0  0  0  0  0  0  0  0999 V2000
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 23 24  1  0  0  0  0
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 25 20  1  0  0  0  0
  8 26  1  0  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
>  <Mol_ID> (2,407)
3812

>  <Formula> (2,407)
C25H23FN8O2S2

>  <MolWeight> (2,407)
550.6309232

>  <Cat> (2,407)
S7564

>  <Name> (2,407)
SAR125844

>  <Synonyms> (2,407)
N/A

>  <Target> (2,407)
c-Met

>  <Form> (2,407)
free base

>  <CAS> (2,407)
1116743-46-4

>  <URL> (2,407)
http://www.selleck.cn/products/sar125844.html

$$$$

csChFnd80/02212513432D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0179    1.0772    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,408)
3813

>  <Formula> (2,408)
C21H19ClNO4+

>  <MolWeight> (2,408)
384.83286

>  <Cat> (2,408)
S1292

>  <Name> (2,408)
Chelerythrine Chloride (NSC 646662)

>  <Synonyms> (2,408)
Broussonpapyrine chloride

>  <Target> (2,408)
PKC

>  <Form> (2,408)
Chloride

>  <CAS> (2,408)
3895-92-9

>  <URL> (2,408)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

csChFnd80/02212513432D

 22 22  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 14 17  1  0  0  0  0
  8 18  1  6  0  0  0
  9 19  1  6  0  0  0
 12 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,409)
3814

>  <Formula> (2,409)
C16H24N2O4

>  <MolWeight> (2,409)
308.37276

>  <Cat> (2,409)
S1591

>  <Name> (2,409)
Bestatin (NK421)

>  <Synonyms> (2,409)
Ubenimex,NK421

>  <Target> (2,409)
Immunology & Inflammation related

>  <Form> (2,409)
Free Base

>  <CAS> (2,409)
58970-76-6

>  <URL> (2,409)
http://www.selleck.cn/products/Ubenimex(Bestatin).html

$$$$

csChFnd80/02212513432D

 11  9  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,410)
3816

>  <Formula> (2,410)
C7H16ClNO2

>  <MolWeight> (2,410)
181.66044

>  <Cat> (2,410)
S1805

>  <Name> (2,410)
Acetylcholine Chloride

>  <Synonyms> (2,410)
ACh chloride

>  <Target> (2,410)
AChR

>  <Form> (2,410)
Chloride

>  <CAS> (2,410)
60-31-1

>  <URL> (2,410)
http://www.selleck.cn/products/Acetylcholine-chloride.html

$$$$

csChFnd80/02212513432D

 16 16  0  0  0  0  0  0  0  0999 V2000
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,411)
3817

>  <Formula> (2,411)
C12H15ClO3

>  <MolWeight> (2,411)
242.6987

>  <Cat> (2,411)
S1820

>  <Name> (2,411)
Clofibrate

>  <Target> (2,411)
Others

>  <Form> (2,411)
Free Base

>  <CAS> (2,411)
637-07-0

>  <URL> (2,411)
http://www.selleck.cn/products/Clofibrate(Atromid-S).html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,412)
3818

>  <Formula> (2,412)
C22H26O4

>  <MolWeight> (2,412)
354.43944

>  <Cat> (2,412)
S2072

>  <Name> (2,412)
Seratrodast(AA-2414)

>  <Synonyms> (2,412)
ABT-001

>  <Target> (2,412)
Prostaglandin Receptor

>  <Form> (2,412)
Free Base

>  <CAS> (2,412)
112665-43-7

>  <URL> (2,412)
http://www.selleck.cn/products/seratrodast.html

$$$$

csChFnd80/02212513432D

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    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
 16 19  1  0  0  0  0
 10 12  1  0  0  0  0
  1  8  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 33 34  1  0  0  0  0
 31 33  1  0  0  0  0
 35 36  1  0  0  0  0
 29 35  1  0  0  0  0
 32 37  1  0  0  0  0
 28 38  1  0  0  0  0
  4 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,413)
3819

>  <Formula> (2,413)
C26H31Cl2N7O3

>  <MolWeight> (2,413)
560.47544

>  <Cat> (2,413)
S2183

>  <Name> (2,413)
Infigratinib (BGJ398)

>  <Synonyms> (2,413)
NVP-BGJ398

>  <Target> (2,413)
FGFR

>  <Form> (2,413)
Free Base

>  <CAS> (2,413)
872511-34-7

>  <URL> (2,413)
http://www.selleck.cn/products/bgj398-nvp-bgj398.html

$$$$

csChFnd80/02212513432D

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    3.6373    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6933    7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  2 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 12  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 16 27  2  0  0  0  0
  5 28  1  1  0  0  0
 11 29  1  6  0  0  0
 12 30  1  1  0  0  0
  9 31  1  1  0  0  0
 10 32  1  6  0  0  0
M  END
>  <Mol_ID> (2,414)
3820

>  <Formula> (2,414)
C26H33NO2

>  <MolWeight> (2,414)
391.54572

>  <Cat> (2,414)
S2246

>  <Name> (2,414)
Abiraterone Acetate (CB7630)

>  <Synonyms> (2,414)
CB7630, CB-7630

>  <Target> (2,414)
Androgen Receptor,P450 (e.g. CYP17)

>  <Form> (2,414)
Acetate

>  <CAS> (2,414)
154229-18-2

>  <URL> (2,414)
http://www.selleck.cn/products/Abiraterone-Acetate-CB7630.html

$$$$

csChFnd80/02212513432D

 23 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    1.1282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    2.4071    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5410    3.6861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    4.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    4.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945    1.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868    1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9333    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0097    0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4020    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9715    1.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1486    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 14 22  1  0  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,415)
3821

>  <Formula> (2,415)
C19H17N3O

>  <MolWeight> (2,415)
303.35778

>  <Cat> (2,415)
S2382

>  <Name> (2,415)
Evodiamine

>  <Synonyms> (2,415)
Isoevodiamine

>  <Target> (2,415)
NF-¦ÊB

>  <Form> (2,415)
Free Base

>  <CAS> (2,415)
518-17-2

>  <URL> (2,415)
http://www.selleck.cn/products/Evodiamine(Isoevodiamine).html

$$$$

csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8860    2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    0.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    0.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    5.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,416)
3822

>  <Formula> (2,416)
C15H8O6

>  <MolWeight> (2,416)
284.22042

>  <Cat> (2,416)
S2400

>  <Name> (2,416)
Rheic Acid

>  <Synonyms> (2,416)
Rhein, Monorhein, NSC 38629, Rheinic Acid

>  <Target> (2,416)
FTO,Immunology & Inflammation related

>  <Form> (2,416)
Free Base

>  <CAS> (2,416)
478-43-3

>  <URL> (2,416)
http://www.selleck.cn/products/Rhein-Monorhein.html

$$$$

csChFnd80/02212513432D

 46 52  0  0  0  0  0  0  0  0999 V2000
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    1.2124    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.9976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   12.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 33  1  0  0  0  0
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M  END
>  <Mol_ID> (2,417)
3823

>  <Formula> (2,417)
C38H42N2O6

>  <MolWeight> (2,417)
622.74988

>  <Cat> (2,417)
S2403

>  <Name> (2,417)
Tetrandrine (NSC-77037)

>  <Synonyms> (2,417)
Fanchinine, d-Tetrandrine

>  <Target> (2,417)
Calcium Channel

>  <Form> (2,417)
Free Base

>  <CAS> (2,417)
518-34-3

>  <URL> (2,417)
http://www.selleck.cn/products/Tetrandrine-Fanchinine.html

$$$$

csChFnd80/02212513432D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
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M  END
>  <Mol_ID> (2,418)
3824

>  <Formula> (2,418)
C21H28O2

>  <MolWeight> (2,418)
312.44582

>  <Cat> (2,418)
S2611

>  <Name> (2,418)
Ethisterone

>  <Synonyms> (2,418)
17¦Á-Ethynyltestosterone

>  <Target> (2,418)
Estrogen/progestogen Receptor

>  <Form> (2,418)
Free Base

>  <CAS> (2,418)
434-03-7

>  <URL> (2,418)
http://www.selleck.cn/products/ethisterone.html

$$$$

csChFnd80/02212513432D

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    4.6364    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (2,419)
3825

>  <Formula> (2,419)
C23H21N5O3

>  <MolWeight> (2,419)
415.44454

>  <Cat> (2,419)
S2780

>  <Name> (2,419)
I-BET151 (GSK1210151A)

>  <Synonyms> (2,419)
N/A

>  <Target> (2,419)
Epigenetic Reader Domain

>  <Form> (2,419)
Free Base

>  <CAS> (2,419)
1300031-49-5

>  <URL> (2,419)
http://www.selleck.cn/products/i-bet151-gsk1210151a.html

$$$$

csChFnd80/02212513432D

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  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
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 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
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 29 24  1  0  0  0  0
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M  END
>  <Mol_ID> (2,420)
3826

>  <Formula> (2,420)
C24H29N3O2

>  <MolWeight> (2,420)
391.50596

>  <Cat> (2,420)
S2799

>  <Name> (2,420)
Daporinad

>  <Synonyms> (2,420)
FK866, APO866

>  <Target> (2,420)
Autophagy,NAMPT,Transferase

>  <Form> (2,420)
Free Base

>  <CAS> (2,420)
658084-64-1

>  <URL> (2,420)
http://www.selleck.cn/products/apo866-fk866.html

$$$$

csChFnd80/02212513432D

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    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,421)
3827

>  <Formula> (2,421)
C13H8Cl2N2O4

>  <MolWeight> (2,421)
327.11962

>  <Cat> (2,421)
S3030

>  <Name> (2,421)
Niclosamide (BAY2353)

>  <Synonyms> (2,421)
Niclocide, NSC 178296

>  <Target> (2,421)
Autophagy,STAT

>  <Form> (2,421)
Free Base

>  <CAS> (2,421)
50-65-7

>  <URL> (2,421)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/02212513432D

 22 23  0  0  0  0  0  0  0  0999 V2000
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5125    3.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  4 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 15 21  1  6  0  0  0
  9 14  1  0  0  0  0
  5 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,422)
3828

>  <Formula> (2,422)
C14H20ClN3O3S

>  <MolWeight> (2,422)
345.8449

>  <Cat> (2,422)
S4316

>  <Name> (2,422)
Clopamide

>  <Synonyms> (2,422)
N/A

>  <Target> (2,422)
Others

>  <Form> (2,422)
Free Base

>  <CAS> (2,422)
636-54-4

>  <URL> (2,422)
http://www.selleck.cn/products/clopamide.html

$$$$

csChFnd80/02212513432D

 33 35  0  0  0  0  0  0  0  0999 V2000
   16.3141    3.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3141    4.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1017    2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6456    2.5911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1017    5.1237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6456    4.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8893    3.0237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1017    0.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4685    3.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8893    4.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1017    6.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6768    2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8685    3.7237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.6768    5.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4535    4.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2076    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8879    6.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    6.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2840    2.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    6.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    2.7502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7088    2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5108    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,423)
3829

>  <Formula> (2,423)
C24H28ClN5O3

>  <MolWeight> (2,423)
469.96382

>  <Cat> (2,423)
S4672

>  <Name> (2,423)
Dimenhydrinate

>  <Synonyms> (2,423)
N/A

>  <Target> (2,423)
Histamine Receptor

>  <Form> (2,423)
Free Base

>  <CAS> (2,423)
523-87-5

>  <URL> (2,423)
http://www.selleck.cn/products/dimenhydrinate.html

$$$$

csChFnd80/02212513432D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    3.6306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.6710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13  9  2  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,424)
3832

>  <Formula> (2,424)
C10H8OS3

>  <MolWeight> (2,424)
240.36492

>  <Cat> (2,424)
S4744

>  <Name> (2,424)
Anethole trithione

>  <Synonyms> (2,424)
N/A

>  <Target> (2,424)
Others

>  <Form> (2,424)
Free Base

>  <CAS> (2,424)
532-11-6

>  <URL> (2,424)
http://www.selleck.cn/products/anethole-trithione.html

$$$$

csChFnd80/02212513432D

 35 36  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,425)
3834

>  <Formula> (2,425)
C28H34Cl2F2N2O

>  <MolWeight> (2,425)
523.4851664

>  <Cat> (2,425)
S5796

>  <Name> (2,425)
Vanoxerine dihydrochloride

>  <Synonyms> (2,425)
GBR-12909

>  <Target> (2,425)
Dopamine Receptor

>  <Form> (2,425)
dihydrochloride

>  <CAS> (2,425)
67469-78-7

>  <URL> (2,425)
http://www.selleck.cn/products/vanoxerine-dihydrochloride.html

$$$$

csChFnd80/02212513432D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6572    2.0883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4515    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6438    0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    2.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    2.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8897    4.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    2.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    0.7116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
>  <Mol_ID> (2,426)
3840

>  <Formula> (2,426)
C10H20O

>  <MolWeight> (2,426)
156.2652

>  <Cat> (2,426)
S5868

>  <Name> (2,426)
DL-Menthol

>  <Synonyms> (2,426)
N/A

>  <Target> (2,426)
Others

>  <Form> (2,426)
Free Base

>  <CAS> (2,426)
89-78-1

>  <URL> (2,426)
http://www.selleck.cn/products/dl-menthol.html

$$$$

csChFnd80/02212513432D

 24 26  0  0  0  0  0  0  0  0999 V2000
   11.8984    1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7214    0.2668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7221    2.5321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009    3.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0532    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984    1.3751    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983    2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    1.3665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    3.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8007    2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975    2.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5989    5.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998    6.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4006    5.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2657    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2656    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    5.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    6.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4781    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4782    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
 18  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
 10  5  2  0  0  0  0
 16  5  1  0  0  0  0
 19  6  1  0  0  0  0
 11  7  1  0  0  0  0
  8 11  1  0  0  0  0
  9  8  2  0  0  0  0
 12  9  1  0  0  0  0
 14 10  1  0  0  0  0
 10 13  1  0  0  0  0
 13 12  2  0  0  0  0
 20 14  1  0  0  0  0
 15 20  1  0  0  0  0
 21 15  1  0  0  0  0
 17 21  1  0  0  0  0
 22 17  1  0  0  0  0
 24 18  2  0  0  0  0
 23 19  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,427)
3841

>  <Formula> (2,427)
C18H21N3O2S

>  <MolWeight> (2,427)
343.44324

>  <Cat> (2,427)
S5885

>  <Name> (2,427)
Rabeprazole Related Compound E

>  <Synonyms> (2,427)
Rabeprazole thioether

>  <Target> (2,427)
Proton Pump

>  <Form> (2,427)
Free Base

>  <CAS> (2,427)
117977-21-6

>  <URL> (2,427)
http://www.selleck.cn/products/rabeprazole-related-compound-e.html

$$$$

csChFnd80/02212513432D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8436    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    1.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596    2.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2606    3.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4721    1.4294    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2104    1.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6845    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1711    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711    0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4563    2.0526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0563    2.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4563    3.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4563    0.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8563    2.0526    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.3563    3.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,428)
3842

>  <Formula> (2,428)
C13H22N2O6S

>  <MolWeight> (2,428)
334.38858

>  <Cat> (2,428)
S5886

>  <Name> (2,428)
Hodostin

>  <Synonyms> (2,428)
Neostigmine methyl sulfate, Syntostigmin, Neostigmeth

>  <Target> (2,428)
AChR

>  <Form> (2,428)
Free Base

>  <CAS> (2,428)
51-60-5

>  <URL> (2,428)
http://www.selleck.cn/products/hodostin.html

$$$$

csChFnd80/02212513432D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.7674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    7.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9290    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.6290    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0290    7.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9290    8.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,429)
3847

>  <Formula> (2,429)
C16H21Cl2N3O2

>  <MolWeight> (2,429)
358.26284

>  <Cat> (2,429)
S5939

>  <Name> (2,429)
Bendamustine (SDX105)

>  <Synonyms> (2,429)
SDX105

>  <Target> (2,429)
Others

>  <Form> (2,429)
Free Base

>  <CAS> (2,429)
16506-27-7

>  <URL> (2,429)
http://www.selleck.cn/products/bendamustine.html

$$$$

csChFnd80/02212513432D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,430)
3854

>  <Formula> (2,430)
C6H13NO5

>  <MolWeight> (2,430)
179.17112

>  <Cat> (2,430)
S6400

>  <Name> (2,430)
Glucosamine

>  <Synonyms> (2,430)
2-amino-2-deoxy-D-glucose

>  <Target> (2,430)
HIF

>  <Form> (2,430)
Free Base

>  <CAS> (2,430)
3416-24-8

>  <URL> (2,430)
http://www.selleck.cn/products/glucosamine.html

$$$$

csChFnd80/02212513432D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <Mol_ID> (2,431)
3855

>  <Formula> (2,431)
C2H7NS

>  <MolWeight> (2,431)
77.14868

>  <Cat> (2,431)
S6402

>  <Name> (2,431)
2-Aminoethanethiol

>  <Synonyms> (2,431)
cysteamine, ¦Â-Mercaptoethylamine, 2-Mercaptoethylamine, Decarboxycysteine, Thioethanolamine, Mercaptamine

>  <Target> (2,431)
Others

>  <Form> (2,431)
Free Base

>  <CAS> (2,431)
60-23-1

>  <URL> (2,431)
http://www.selleck.cn/products/2-aminoethanethiol.html

$$$$

csChFnd80/02212513432D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,432)
3857

>  <Formula> (2,432)
C7H7NO2

>  <MolWeight> (2,432)
137.13598

>  <Cat> (2,432)
S6404

>  <Name> (2,432)
Salicylamide

>  <Synonyms> (2,432)
o-hydroxybenzamide

>  <Target> (2,432)
Immunology & Inflammation related

>  <Form> (2,432)
Free Base

>  <CAS> (2,432)
65-45-2

>  <URL> (2,432)
http://www.selleck.cn/products/salicylamide.html

$$$$

csChFnd80/02212513432D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5402    1.1580    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,433)
3859

>  <Formula> (2,433)
C12H19Cl2NO

>  <MolWeight> (2,433)
264.19136

>  <Cat> (2,433)
S6407

>  <Name> (2,433)
Tulobuterol hydrochloride

>  <Synonyms> (2,433)
N/A

>  <Target> (2,433)
Androgen Receptor

>  <Form> (2,433)
hydrochloride

>  <CAS> (2,433)
56776-01-3

>  <URL> (2,433)
http://www.selleck.cn/products/tulobuterol-hydrochloride.html

$$$$

csChFnd80/02212513432D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8774    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072    3.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    4.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7321    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    5.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9445    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1568    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1569    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,434)
3861

>  <Formula> (2,434)
C18H27NO3

>  <MolWeight> (2,434)
305.41188

>  <Cat> (2,434)
S6409

>  <Name> (2,434)
Zucapsaicin

>  <Synonyms> (2,434)
N/A

>  <Target> (2,434)
TRP Channel

>  <Form> (2,434)
Free Base

>  <CAS> (2,434)
25775-90-0

>  <URL> (2,434)
http://www.selleck.cn/products/zucapsaicin.html

$$$$

csChFnd80/02212513432D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.7531    4.5643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    5.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    4.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698    2.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820    2.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659    7.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875    5.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0525    2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3331    7.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    5.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3197    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0952    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775    6.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6447    7.1036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,435)
3862

>  <Formula> (2,435)
C19H20ClN3

>  <MolWeight> (2,435)
325.8352

>  <Cat> (2,435)
S6410

>  <Name> (2,435)
Clemizole

>  <Synonyms> (2,435)
N/A

>  <Target> (2,435)
Dopamine Receptor,TRP Channel

>  <Form> (2,435)
Free Base

>  <CAS> (2,435)
442-52-4

>  <URL> (2,435)
http://www.selleck.cn/products/clemizole.html

$$$$

csChFnd80/02212513432D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.1556    3.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234    2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555    3.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253    4.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    1.0413    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2539    2.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    4.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    0.7516    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6620    2.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682    3.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693    1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7854    3.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864    1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4650    2.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,436)
3863

>  <Formula> (2,436)
C9H14N4O3

>  <MolWeight> (2,436)
226.23246

>  <Cat> (2,436)
S6411

>  <Name> (2,436)
Nimorazole

>  <Synonyms> (2,436)
N/A

>  <Target> (2,436)
Bacterial

>  <Form> (2,436)
Free Base

>  <CAS> (2,436)
6506-37-2

>  <URL> (2,436)
http://www.selleck.cn/products/nimorazole.html

$$$$

csChFnd80/02212513432D

 37 40  0  0  0  0  0  0  0  0999 V2000
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 16 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 20  2  0  0  0  0
 24 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 30 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 35  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,437)
3864

>  <Formula> (2,437)
C32H36N2O3

>  <MolWeight> (2,437)
496.63984

>  <Cat> (2,437)
S6413

>  <Name> (2,437)
fexaramine

>  <Synonyms> (2,437)
N/A

>  <Target> (2,437)
FXR

>  <Form> (2,437)
Free Base

>  <CAS> (2,437)
574013-66-4

>  <URL> (2,437)
http://www.selleck.cn/products/fexaramine.html

$$$$

csChFnd80/02212513432D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.8361    6.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    8.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    6.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   11.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   10.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536   10.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4825    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4620   12.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4620   11.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4825    4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743   13.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    4.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    6.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8870   11.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199    4.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6744   10.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8868   12.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Glutaminase

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1025015-40-0

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216167-82-7

>  <URL> (2,440)
http://www.selleck.cn/products/agi-1067.html

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   10.3926    5.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6682    7.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7076    7.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 11 14  1  0  0  0  0
  4  7  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
  5 20  1  0  0  0  0
  1 26  2  0  0  0  0
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 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 30  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,442)
3878

>  <Formula> (2,442)
C24H29N3O3S

>  <MolWeight> (2,442)
439.57036

>  <Cat> (2,442)
S6427

>  <Name> (2,442)
AZ876

>  <Synonyms> (2,442)
N/A

>  <Target> (2,442)
Liver X Receptor

>  <Form> (2,442)
Free Base

>  <CAS> (2,442)
898800-26-5

>  <URL> (2,442)
https://www.selleckchem.com/products/az876.html

$$$$

csChFnd80/02212513432D

 23 25  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,443)
3885

>  <Formula> (2,443)
C17H19N3O2S

>  <MolWeight> (2,443)
329.41666

>  <Cat> (2,443)
S6438

>  <Name> (2,443)
Ufiprazole

>  <Synonyms> (2,443)
Omeprazole sulfide

>  <Target> (2,443)
Proton Pump

>  <Form> (2,443)
Free Base

>  <CAS> (2,443)
73590-85-9

>  <URL> (2,443)
http://www.selleck.cn/products/ufiprazole.html

$$$$

csChFnd80/02212513432D

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   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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 11 17  2  0  0  0  0
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 17 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  6  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  2  0  0  0  0
 29 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  2  0  0  0  0
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 35 40  1  0  0  0  0
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 39 44  1  0  0  0  0
 41 45  1  0  0  0  0
 43 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
>  <Mol_ID> (2,444)
3888

>  <Formula> (2,444)
C33H44N4O10

>  <MolWeight> (2,444)
656.72326

>  <Cat> (2,444)
S6441

>  <Name> (2,444)
Riboflavin Tetrabutyrate

>  <Synonyms> (2,444)
N/A

>  <Target> (2,444)
Others

>  <Form> (2,444)
Tetrabutyrate

>  <CAS> (2,444)
752-56-7

>  <URL> (2,444)
http://www.selleck.cn/products/riboflavin-tetrabutyrate.html

$$$$

csChFnd80/02212513432D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    3.3670    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (2,445)
3897

>  <Formula> (2,445)
C19H18O9

>  <MolWeight> (2,445)
390.34082

>  <Cat> (2,445)
S6453

>  <Name> (2,445)
Bicyclol

>  <Synonyms> (2,445)
SY-801

>  <Target> (2,445)
HBV

>  <Form> (2,445)
Free Base

>  <CAS> (2,445)
118159-48-1

>  <URL> (2,445)
http://www.selleck.cn/products/bicyclol.html

$$$$

csChFnd80/02212513432D

 35 36  0  0  0  0  0  0  0  0999 V2000
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   12.1244    6.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8832    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
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 18 19  1  0  0  0  0
 25 26  1  0  0  0  0
  1  2  2  0  0  0  0
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 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (2,446)
3899

>  <Formula> (2,446)
C24H30ClN3O7

>  <MolWeight> (2,446)
507.9639

>  <Cat> (2,446)
S6455

>  <Name> (2,446)
Clebopride malate

>  <Synonyms> (2,446)
N/A

>  <Target> (2,446)
Dopamine Receptor

>  <Form> (2,446)
malate

>  <CAS> (2,446)
57645-91-7

>  <URL> (2,446)
http://www.selleck.cn/products/clebopride.html

$$$$

csChFnd80/02212513432D

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 19 37  1  6  0  0  0
 20 24  1  0  0  0  0
 21 26  1  1  0  0  0
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 24 28  1  1  0  0  0
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 29 32  1  6  0  0  0
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M  END
>  <Mol_ID> (2,447)
3900

>  <Formula> (2,447)
C30H46O4

>  <MolWeight> (2,447)
470.68384

>  <Cat> (2,447)
S6456

>  <Name> (2,447)
Glycyrrhetinic acid

>  <Synonyms> (2,447)
N/A

>  <Target> (2,447)
Others

>  <Form> (2,447)
Free Base

>  <CAS> (2,447)
1449-05-4

>  <URL> (2,447)
http://www.selleck.cn/products/glycyrrhetinic-acid.html

$$$$

csChFnd80/02212513432D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6463    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,448)
3901

>  <Formula> (2,448)
C19H19FO4

>  <MolWeight> (2,448)
330.3501632

>  <Cat> (2,448)
S6457

>  <Name> (2,448)
Flurbiprofen Axetil

>  <Synonyms> (2,448)
N/A

>  <Target> (2,448)
COX

>  <Form> (2,448)
Free Base

>  <CAS> (2,448)
91503-79-6

>  <URL> (2,448)
http://www.selleck.cn/products/flurbiprofen-axetil.html

$$$$

csChFnd80/02212513432D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,449)
3902

>  <Formula> (2,449)
C10H13N3O5S

>  <MolWeight> (2,449)
287.29232

>  <Cat> (2,449)
S6459

>  <Name> (2,449)
Nifurtimox

>  <Synonyms> (2,449)
BAY-2502

>  <Target> (2,449)
Anti-infection

>  <Form> (2,449)
Free Base

>  <CAS> (2,449)
23256-30-6

>  <URL> (2,449)
http://www.selleck.cn/products/nifurtimox.html

$$$$

csChFnd80/02212513432D

 24 26  0  0  0  0  0  0  0  0999 V2000
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    7.2912    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
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M  END
>  <Mol_ID> (2,450)
3911

>  <Formula> (2,450)
C20H24N2OS

>  <MolWeight> (2,450)
340.48236

>  <Cat> (2,450)
S6471

>  <Name> (2,450)
Lucanthone

>  <Synonyms> (2,450)
N/A

>  <Target> (2,450)
Autophagy

>  <Form> (2,450)
Free Base

>  <CAS> (2,450)
479-50-5

>  <URL> (2,450)
http://www.selleck.cn/products/lucanthone.html

$$$$

csChFnd80/02212513432D

 22 21  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,451)
3914

>  <Formula> (2,451)
C20H30O2

>  <MolWeight> (2,451)
302.451

>  <Cat> (2,451)
S6476

>  <Name> (2,451)
Eicosapentaenoic Acid

>  <Target> (2,451)
Immunology & Inflammation related

>  <Form> (2,451)
Free Base

>  <CAS> (2,451)
10417-94-4

>  <URL> (2,451)
http://www.selleck.cn/products/eicosapentaenoic-acid.html

$$$$

csChFnd80/02212513432D

 39 42  0  0  0  0  0  0  0  0999 V2000
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    4.8414    4.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8911    6.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0994    6.9856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  7 19  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23  7  1  0  0  0  0
 20 24  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 26 33  1  0  0  0  0
 17 34  1  0  0  0  0
 10 35  2  0  0  0  0
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 24 37  2  0  0  0  0
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 24 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,452)
3919

>  <Formula> (2,452)
C31H32BrNO4S2

>  <MolWeight> (2,452)
626.62408

>  <Cat> (2,452)
S7934

>  <Name> (2,452)
SR9243

>  <Synonyms> (2,452)
N/A

>  <Target> (2,452)
Liver X Receptor

>  <Form> (2,452)
Free Base

>  <CAS> (2,452)
1613028-81-1

>  <URL> (2,452)
http://www.selleck.cn/products/sr9243.html

$$$$

csChFnd80/02212513432D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.4213    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    7.6854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149    6.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675    5.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (2,453)
3921

>  <Formula> (2,453)
C14H14ClFN8

>  <MolWeight> (2,453)
348.7659632

>  <Cat> (2,453)
S2162

>  <Name> (2,453)
AZD1480

>  <Synonyms> (2,453)
N/A

>  <Target> (2,453)
JAK

>  <Form> (2,453)
free base

>  <CAS> (2,453)
935666-88-9

>  <URL> (2,453)
http://www.selleck.cn/products/AZD1480.html

$$$$

csChFnd80/02212513432D

 37 41  0  0  0  0  0  0  0  0999 V2000
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   19.1276    3.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5062    3.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0  0  0  0
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 36 34  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,454)
3927

>  <Formula> (2,454)
C26H21F3N4O4

>  <MolWeight> (2,454)
510.4645496

>  <Cat> (2,454)
S6412

>  <Name> (2,454)
Altiratinib

>  <Synonyms> (2,454)
DCC-2701

>  <Target> (2,454)
c-Met,Tie-2,Trk receptor,VEGFR

>  <Form> (2,454)
free base

>  <CAS> (2,454)
1345847-93-9

>  <URL> (2,454)
http://www.selleck.cn/products/altiratinib.html

$$$$

csChFnd80/02212513432D

 26 27  0  0  0  0  0  0  0  0999 V2000
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.2710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9349    5.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468    6.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4196    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  9  1  0  0  0  0
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  7 13  2  0  0  0  0
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 10 16  1  0  0  0  0
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 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
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 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,455)
3928

>  <Formula> (2,455)
C15H18N2O9

>  <MolWeight> (2,455)
370.31142

>  <Cat> (2,455)
S6484

>  <Name> (2,455)
uridine triacetate

>  <Synonyms> (2,455)
Vistonuridine, PN401

>  <Target> (2,455)
Others

>  <Form> (2,455)
triacetate

>  <CAS> (2,455)
4105-38-8

>  <URL> (2,455)
http://www.selleck.cn/products/uridine-triacetate.html

$$$$

csChFnd80/02212513432D

 13 13  0  0  0  0  0  0  0  0999 V2000
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,456)
3933

>  <Formula> (2,456)
C8H7BrO3

>  <MolWeight> (2,456)
231.04338

>  <Cat> (2,456)
S6495

>  <Name> (2,456)
6-Bromo-2-hydroxy-3-methoxybenzaldehyde

>  <Synonyms> (2,456)
N/A

>  <Target> (2,456)
IRE1

>  <Form> (2,456)
free base

>  <CAS> (2,456)
20035-41-0

>  <URL> (2,456)
http://www.selleck.cn/products/6-bromo-2-hydroxy-3-methoxybenzaldehyde.html

$$$$

csChFnd80/02212513432D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  1  2  0  0  0  0
 11  1  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 21 25  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 22  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,457)
3934

>  <Formula> (2,457)
C24H38N2O4

>  <MolWeight> (2,457)
418.56952

>  <Cat> (2,457)
S6496

>  <Name> (2,457)
Genz-123346 free base

>  <Synonyms> (2,457)
N/A

>  <Target> (2,457)
Prostaglandin Receptor

>  <Form> (2,457)
free base

>  <CAS> (2,457)
491833-30-8

>  <URL> (2,457)
http://www.selleck.cn/products/genz-123346-free-base.html

$$$$

csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
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  4 18  2  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
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 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,458)
3935

>  <Formula> (2,458)
C13H13NO3S

>  <MolWeight> (2,458)
263.31222

>  <Cat> (2,458)
S6497

>  <Name> (2,458)
SMI-16a

>  <Synonyms> (2,458)
N/A

>  <Target> (2,458)
Pim

>  <Form> (2,458)
free base

>  <CAS> (2,458)
587852-28-6

>  <URL> (2,458)
http://www.selleck.cn/products/smi-16a.html

$$$$

csChFnd80/02212513432D

 28 30  0  0  0  0  0  0  0  0999 V2000
   14.8525    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  2 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,459)
3936

>  <Formula> (2,459)
C19H14F3N3O3

>  <MolWeight> (2,459)
389.3279696

>  <Cat> (2,459)
S6498

>  <Name> (2,459)
T56-LIMKi

>  <Synonyms> (2,459)
N/A

>  <Target> (2,459)
LIM kinase

>  <Form> (2,459)
free base

>  <CAS> (2,459)
924473-59-6

>  <URL> (2,459)
http://www.selleck.cn/products/t56-limki.html

$$$$

csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.2745    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8496    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  0  0  0  0
  2  8  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 19 21  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,460)
3937

>  <Formula> (2,460)
C16H13ClN4

>  <MolWeight> (2,460)
296.75422

>  <Cat> (2,460)
S6499

>  <Name> (2,460)
PF-6260933

>  <Synonyms> (2,460)
PF-06260933

>  <Target> (2,460)
MAP4K

>  <Form> (2,460)
free base

>  <CAS> (2,460)
1811510-56-1

>  <URL> (2,460)
http://www.selleck.cn/products/pf-6260933.html

$$$$

csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.9688    3.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    5.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3917    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4917    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  1  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
  6 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,461)
3938

>  <Formula> (2,461)
C16H13FN2O2

>  <MolWeight> (2,461)
284.2850232

>  <Cat> (2,461)
S6500

>  <Name> (2,461)
KX1-004

>  <Synonyms> (2,461)
N/A

>  <Target> (2,461)
Src

>  <Form> (2,461)
free base

>  <CAS> (2,461)
518058-84-9

>  <URL> (2,461)
http://www.selleck.cn/products/kx1-004.html

$$$$

csChFnd80/02212513432D

 31 36  0  0  0  0  0  0  0  0999 V2000
    3.7508    2.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633    3.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633    4.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1717    2.5528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0412    1.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    2.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3801    3.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5926    2.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8051    3.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8051    4.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5926    5.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3801    4.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1365    2.8176    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9594    3.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1365    5.0829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9033    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    2.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3548    3.9504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0524    5.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4479    5.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3548    6.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1479    6.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5479    6.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2479    5.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5479    3.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1479    3.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 16  6  1  0  0  0  0
 20  5  1  0  0  0  0
 18 22  1  0  0  0  0
 22  1  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,462)
3939

>  <Formula> (2,462)
C25H25N3O2S

>  <MolWeight> (2,462)
431.5499

>  <Cat> (2,462)
S6501

>  <Name> (2,462)
NVP 231

>  <Synonyms> (2,462)
N/A

>  <Target> (2,462)
Caspase,Others

>  <Form> (2,462)
free base

>  <CAS> (2,462)
362003-83-6

>  <URL> (2,462)
http://www.selleck.cn/products/nvp-231.html

$$$$

csChFnd80/02212513432D

 37 40  0  0  0  0  0  0  0  0999 V2000
    9.6993    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7612    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7612    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9736    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4247    4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0997    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0619    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 16 18  1  0  0  0  0
 13 16  1  0  0  0  0
  9 10  1  0  0  0  0
 26 27  1  6  0  0  0
 25 26  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 29 36  1  0  0  0  0
 26 28  1  0  0  0  0
  3 25  1  0  0  0  0
  4 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,463)
3941

>  <Formula> (2,463)
C25H25Cl2FN6O3

>  <MolWeight> (2,463)
547.4088032

>  <Cat> (2,463)
S6505

>  <Name> (2,463)
X-376

>  <Synonyms> (2,463)
N/A

>  <Target> (2,463)
ALK

>  <Form> (2,463)
free base

>  <CAS> (2,463)
1365267-27-1

>  <URL> (2,463)
http://www.selleck.cn/products/x-376.html

$$$$

csChFnd80/02212513432D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  9  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
 12  6  2  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 16  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 10 11  1  0  0  0  0
 19 11  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20 16  2  0  0  0  0
 19 21  2  0  0  0  0
 21 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,464)
3942

>  <Formula> (2,464)
C16H15N3O2

>  <MolWeight> (2,464)
281.3092

>  <Cat> (2,464)
S6506

>  <Name> (2,464)
Compound 401

>  <Synonyms> (2,464)
N/A

>  <Target> (2,464)
DNA-PK,mTOR

>  <Form> (2,464)
free base

>  <CAS> (2,464)
168425-64-7

>  <URL> (2,464)
http://www.selleck.cn/products/compound-401.html

$$$$

csChFnd80/02212513432D

 32 36  0  0  0  0  0  0  0  0999 V2000
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1260075-17-9

>  <URL> (2,465)
http://www.selleck.cn/products/mitapivat.html

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csChFnd80/02212513432D

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3947

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S6511

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RIPA-56

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N/A

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RIP kinase

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free base

>  <CAS> (2,466)
1956370-21-0

>  <URL> (2,466)
http://www.selleck.cn/products/ripa-56.html

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csChFnd80/02212513432D

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>  <Formula> (2,467)
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>  <Cat> (2,467)
S6513

>  <Name> (2,467)
HG-14-10-04

>  <Synonyms> (2,467)
N/A

>  <Target> (2,467)
ALK

>  <Form> (2,467)
free base

>  <CAS> (2,467)
1356962-34-9

>  <URL> (2,467)
http://www.selleck.cn/products/hg-14-10-04.html

$$$$

csChFnd80/02212513432D

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3950

>  <Formula> (2,468)
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>  <Cat> (2,468)
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>  <Name> (2,468)
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>  <Synonyms> (2,468)
N/A

>  <Target> (2,468)
mTOR,PI3K

>  <Form> (2,468)
free base

>  <CAS> (2,468)
1032754-81-6

>  <URL> (2,468)
http://www.selleck.cn/products/gne-477.html

$$$$

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ADT-OH

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AChR

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free base

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18274-81-2

>  <URL> (2,469)
http://www.selleck.cn/products/desmethylanethol-trithione.html

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csChFnd80/02212513432D

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N/A

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Syk

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free base

>  <CAS> (2,470)
575474-82-7

>  <URL> (2,470)
http://www.selleck.cn/products/r112.html

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3953

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c-RET,VEGFR

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free base

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211555-08-7

>  <URL> (2,471)
http://www.selleck.cn/products/whi-p180.html

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3954

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C16H15N3O2

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S6521

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N/A

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JAK

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free base

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21561-09-1

>  <URL> (2,472)
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195371-52-9

>  <URL> (2,473)
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950736-05-7

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1952236-05-3

>  <URL> (2,481)
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565460-15-3

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    4.8472    1.2028    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5417    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    0.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    2.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 14 15  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,488)
3977

>  <Formula> (2,488)
C13H16NNaO4S

>  <MolWeight> (2,488)
305.32521

>  <Cat> (2,488)
S6566

>  <Name> (2,488)
NSC23005 Sodium

>  <Synonyms> (2,488)
N/A

>  <Target> (2,488)
Others

>  <Form> (2,488)
Sodium

>  <CAS> (2,488)
1796596-46-7

>  <URL> (2,488)
http://www.selleck.cn/products/nsc23005-sodium.html

$$$$

csChFnd80/02212513432D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705    2.1002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9078    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1203    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1203    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3327    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5451    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5451    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3327    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
  1 24  1  0  0  0  0
  2 26  1  0  0  0  0
 14 28  2  0  0  0  0
 28 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,489)
3978

>  <Formula> (2,489)
C22H19N3O3

>  <MolWeight> (2,489)
373.40456

>  <Cat> (2,489)
S6567

>  <Name> (2,489)
Src Inhibitor 1

>  <Synonyms> (2,489)
N/A

>  <Target> (2,489)
Src

>  <Form> (2,489)
free base

>  <CAS> (2,489)
179248-59-0

>  <URL> (2,489)
http://www.selleck.cn/products/src-inhibitor-1.html

$$$$

csChFnd80/02212513432D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  5  8  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,490)
3979

>  <Formula> (2,490)
C15H19N5

>  <MolWeight> (2,490)
269.34486

>  <Cat> (2,490)
S6569

>  <Name> (2,490)
VUF10460

>  <Synonyms> (2,490)
N/A

>  <Target> (2,490)
Histamine Receptor

>  <Form> (2,490)
free base

>  <CAS> (2,490)
1028327-66-3

>  <URL> (2,490)
http://www.selleck.cn/products/vuf10460.html

$$$$

csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 16  2  0  0  0  0
 11 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 20 23  1  0  0  0  0
 25 26  1  0  0  0  0
 19 25  1  0  0  0  0
 14 17  1  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,491)
3980

>  <Formula> (2,491)
C19H20N4O3

>  <MolWeight> (2,491)
352.3871

>  <Cat> (2,491)
S6571

>  <Name> (2,491)
BQR695

>  <Synonyms> (2,491)
NVP-BQR695

>  <Target> (2,491)
PI4K

>  <Form> (2,491)
free base

>  <CAS> (2,491)
1513879-21-4

>  <URL> (2,491)
http://www.selleck.cn/products/bqr695.html

$$$$

csChFnd80/02212513432D

 26 27  0  0  0  0  0  0  0  0999 V2000
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    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 17  1  0  0  0  0
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  5 20  1  0  0  0  0
  5 26  1  0  0  0  0
  6 16  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,492)
3981

>  <Formula> (2,492)
C20H22O6

>  <MolWeight> (2,492)
358.38508

>  <Cat> (2,492)
S6573

>  <Name> (2,492)
MD2-IN-1

>  <Synonyms> (2,492)
N/A

>  <Target> (2,492)
TLR

>  <Form> (2,492)
free base

>  <CAS> (2,492)
111797-22-9

>  <URL> (2,492)
http://www.selleck.cn/products/md2-in-1.html

$$$$

csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    3.1246    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   11.7056    4.2573    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  5  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,493)
3983

>  <Formula> (2,493)
C11H7IN2O4

>  <MolWeight> (2,493)
358.08875

>  <Cat> (2,493)
S6575

>  <Name> (2,493)
C-176

>  <Synonyms> (2,493)
N/A

>  <Target> (2,493)
STING

>  <Form> (2,493)
free base

>  <CAS> (2,493)
314054-00-7

>  <URL> (2,493)
http://www.selleck.cn/products/c-176-sting-inhibitor.html

$$$$

csChFnd80/02212513432D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.3132    0.7282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209    0.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
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 13 14  2  0  0  0  0
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 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  3 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,494)
3986

>  <Formula> (2,494)
C16H16F3N5

>  <MolWeight> (2,494)
335.3269496

>  <Cat> (2,494)
S6578

>  <Name> (2,494)
Longdaysin

>  <Synonyms> (2,494)
N/A

>  <Target> (2,494)
Casein Kinase

>  <Form> (2,494)
free base

>  <CAS> (2,494)
1353867-91-0

>  <URL> (2,494)
http://www.selleck.cn/products/longdaysin.html

$$$$

csChFnd80/02212513432D

 37 40  0  0  0  0  0  0  0  0999 V2000
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 13 23  2  0  0  0  0
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 18 26  1  1  0  0  0
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 29 30  1  0  0  0  0
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 30 33  2  0  0  0  0
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 14 34  1  0  0  0  0
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M  END
>  <Mol_ID> (2,495)
3989

>  <Formula> (2,495)
C26H34O8

>  <MolWeight> (2,495)
474.54336

>  <Cat> (2,495)
S6588

>  <Name> (2,495)
Methylprednisolone hemisuccinate

>  <Synonyms> (2,495)
N/A

>  <Target> (2,495)
Others

>  <Form> (2,495)
free base

>  <CAS> (2,495)
2921-57-5

>  <URL> (2,495)
https://www.selleckchem.com/products/methylprednisolone-hemisuccinate-s6588.html

$$$$

csChFnd80/02212513432D

 34 37  0  0  0  0  0  0  0  0999 V2000
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   11.0139    4.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,496)
3990

>  <Formula> (2,496)
C25H36O6

>  <MolWeight> (2,496)
432.54974

>  <Cat> (2,496)
S6590

>  <Name> (2,496)
Hydrocortisone butyrate

>  <Synonyms> (2,496)
N/A

>  <Target> (2,496)
Others

>  <Form> (2,496)
free base

>  <CAS> (2,496)
13609-67-1

>  <URL> (2,496)
http://www.selleck.cn/products/hydrocortisone-butyrate.html

$$$$

csChFnd80/02212513432D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,497)
3991

>  <Formula> (2,497)
C15H14O3

>  <MolWeight> (2,497)
242.26986

>  <Cat> (2,497)
S6601

>  <Name> (2,497)
(¡À)-Equol

>  <Synonyms> (2,497)
N/A

>  <Target> (2,497)
Estrogen/progestogen Receptor

>  <Form> (2,497)
free base

>  <CAS> (2,497)
94105-90-5

>  <URL> (2,497)
https://www.selleckchem.com/products/equol-1.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (2,498)
3992

>  <Formula> (2,498)
C15H12ClNO

>  <MolWeight> (2,498)
257.71488

>  <Cat> (2,498)
S6605

>  <Name> (2,498)
AR7

>  <Synonyms> (2,498)
N/A

>  <Target> (2,498)
Retinoid Receptor

>  <Form> (2,498)
free base

>  <CAS> (2,498)
80306-38-3

>  <URL> (2,498)
http://www.selleck.cn/products/ar7.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (2,499)
3995

>  <Formula> (2,499)
C25H35NO5S

>  <MolWeight> (2,499)
461.6141

>  <Cat> (2,499)
S6610

>  <Name> (2,499)
GSK2981278

>  <Synonyms> (2,499)
N/A

>  <Target> (2,499)
ROR

>  <Form> (2,499)
free base

>  <CAS> (2,499)
1474110-21-8

>  <URL> (2,499)
http://www.selleck.cn/products/gsk2981278.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (2,500)
3999

>  <Formula> (2,500)
C17H26N4O3S2

>  <MolWeight> (2,500)
398.54334

>  <Cat> (2,500)
S6614

>  <Name> (2,500)
Fursultiamine

>  <Synonyms> (2,500)
Thiamine tetrahydrofurfuryl disulfide

>  <Target> (2,500)
Vitamin

>  <Form> (2,500)
free base

>  <CAS> (2,500)
804-30-8

>  <URL> (2,500)
http://www.selleck.cn/products/fursultiamine.html

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,501)
4001

>  <Formula> (2,501)
C18H18N2O4

>  <MolWeight> (2,501)
326.34652

>  <Cat> (2,501)
S8043

>  <Name> (2,501)
Scriptaid

>  <Synonyms> (2,501)
GCK 1026

>  <Target> (2,501)
HDAC

>  <Form> (2,501)
free base

>  <CAS> (2,501)
287383-59-9

>  <URL> (2,501)
http://selleckchem.com/products/scriptaid.html

$$$$
P505-15.cdx
csChFnd80/02212513432D

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 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  1  0  0  0
M  END
>  <Mol_ID> (2,502)
4003

>  <Formula> (2,502)
C19H24ClN9O

>  <MolWeight> (2,502)
429.90656

>  <Cat> (2,502)
S8032

>  <Name> (2,502)
PRT062607 (P505-15) HCl

>  <Synonyms> (2,502)
BIIB057, PRT-2607

>  <Target> (2,502)
FAK,FLT3,Mixed Lineage Kinase,PAK,Pyk2,Src,Syk

>  <Form> (2,502)
Hydrochloride

>  <CAS> (2,502)
1370261-97-4

>  <URL> (2,502)
http://selleckchem.com/products/prt062607-p505-15-hcl.html

$$$$
p276-00.cdx
csChFnd80/02212513432D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4030    6.4132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9704    7.7447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7299    5.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7667    6.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    8.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0098    1.5531    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13  8  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 10 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  1  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 21 17  1  6  0  0  0
M  END
>  <Mol_ID> (2,503)
4004

>  <Formula> (2,503)
C21H21Cl2NO5

>  <MolWeight> (2,503)
438.30114

>  <Cat> (2,503)
S8058

>  <Name> (2,503)
Riviciclib hydrochloride (P276-00)

>  <Synonyms> (2,503)
N/A

>  <Target> (2,503)
Apoptosis related,CDK

>  <Form> (2,503)
hydrochloride

>  <CAS> (2,503)
920113-03-7

>  <URL> (2,503)
http://selleckchem.com/products/p276-00.html

$$$$
DEPEN (penicillamine).cdx
csChFnd80/02212513432D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  6  0  0  0
M  END
>  <Mol_ID> (2,504)
4005

>  <Formula> (2,504)
C5H11NO2S

>  <MolWeight> (2,504)
149.21134

>  <Cat> (2,504)
S1853

>  <Name> (2,504)
Penicillamine

>  <Synonyms> (2,504)
Dimethyl Cysteine

>  <Target> (2,504)
Others

>  <Form> (2,504)
free base

>  <CAS> (2,504)
52-67-5

>  <URL> (2,504)
http://selleckchem.com/products/Penicillamine(Cuprimine).html

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4641    2.6922    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.5249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    4.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    6.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2870    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 15 16  1  0  0  0  0
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 15 18  1  0  0  0  0
 11 15  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
>  <Mol_ID> (2,505)
4006

>  <Formula> (2,505)
C11H6F3NO2S

>  <MolWeight> (2,505)
273.2310496

>  <Cat> (2,505)
S8005

>  <Name> (2,505)
SMI-4a

>  <Synonyms> (2,505)
TCS PIM-1 4a

>  <Target> (2,505)
Pim

>  <Form> (2,505)
free base

>  <CAS> (2,505)
438190-29-5

>  <URL> (2,505)
http://selleckchem.com/products/smi-4a.html

$$$$
VE-821.cdx
csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  6 16  1  0  0  0  0
  2 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,506)
4007

>  <Formula> (2,506)
C18H16N4O3S

>  <MolWeight> (2,506)
368.40964

>  <Cat> (2,506)
S8007

>  <Name> (2,506)
VE-821

>  <Synonyms> (2,506)
N/A

>  <Target> (2,506)
ATM/ATR

>  <Form> (2,506)
Free Base

>  <CAS> (2,506)
1232410-49-9

>  <URL> (2,506)
http://selleckchem.com/products/ve-821.html

$$$$

csChFnd80/02212513432D

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885101-89-3

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1260141-27-2

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>  <Target> (2,512)
Apoptosis related,c-Kit,FGFR,PDGFR

>  <Form> (2,512)
free base

>  <CAS> (2,512)
146535-11-7

>  <URL> (2,512)
http://selleckchem.com/products/tyrphostin-ag-1296-ag-1296.html

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flt-3 inhibitor I(TCS 359).cdx
csChFnd80/02212513432D

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4016

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C18H20N2O4S

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360.4274

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S8023

>  <Name> (2,513)
TCS 359

>  <Synonyms> (2,513)
N/A

>  <Target> (2,513)
FLT3

>  <Form> (2,513)
free base

>  <CAS> (2,513)
301305-73-7

>  <URL> (2,513)
http://selleckchem.com/products/tcs-359.html

$$$$
NSC23766.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,514)
4017

>  <Formula> (2,514)
C24H38Cl3N7

>  <MolWeight> (2,514)
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S8031

>  <Name> (2,514)
NSC 23766

>  <Synonyms> (2,514)
N/A

>  <Target> (2,514)
Rho

>  <Form> (2,514)
HCl

>  <CAS> (2,514)
1177865-17-6

>  <URL> (2,514)
http://selleckchem.com/products/nsc-23766.html

$$$$
UPF-1069.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,515)
4018

>  <Formula> (2,515)
C17H13NO3

>  <MolWeight> (2,515)
279.29002

>  <Cat> (2,515)
S8038

>  <Name> (2,515)
UPF 1069

>  <Synonyms> (2,515)
N/A

>  <Target> (2,515)
PARP

>  <Form> (2,515)
free base

>  <CAS> (2,515)
1048371-03-4

>  <URL> (2,515)
http://selleckchem.com/products/upf-1069.html

$$$$
Necrostatin-1.cdx
csChFnd80/02212513432D

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4019

>  <Formula> (2,516)
C13H13N3OS

>  <MolWeight> (2,516)
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S8037

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Necrostatin-1

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Nec-1

>  <Target> (2,516)
Apoptosis related,Autophagy,IDO/TDO,RIP kinase,TNF-alpha

>  <Form> (2,516)
free base

>  <CAS> (2,516)
4311-88-0

>  <URL> (2,516)
http://selleckchem.com/products/necrostatin-1.html

$$$$
ABT-199.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,517)
4020

>  <Formula> (2,517)
C45H50ClN7O7S

>  <MolWeight> (2,517)
868.4392

>  <Cat> (2,517)
S8048

>  <Name> (2,517)
Venetoclax (ABT-199)

>  <Synonyms> (2,517)
GDC-0199

>  <Target> (2,517)
Autophagy,Bcl-2

>  <Form> (2,517)
free base

>  <CAS> (2,517)
1257044-40-8

>  <URL> (2,517)
http://selleckchem.com/products/abt-199.html

$$$$
Tariquidar.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,518)
4022

>  <Formula> (2,518)
C38H38N4O6

>  <MolWeight> (2,518)
646.73152

>  <Cat> (2,518)
S8028

>  <Name> (2,518)
Tariquidar (XR9576)

>  <Synonyms> (2,518)
XR9576

>  <Target> (2,518)
P-gp

>  <Form> (2,518)
free base

>  <CAS> (2,518)
206873-63-4

>  <URL> (2,518)
http://selleckchem.com/products/tariquidar.html

$$$$
GW2580.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,519)
4024

>  <Formula> (2,519)
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GW2580

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SC-203877

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CSF-1R

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free base

>  <CAS> (2,519)
870483-87-7

>  <URL> (2,519)
http://selleckchem.com/products/gw2580.html

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Butein.cdx
csChFnd80/02212513432D

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S8036

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Butein

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N/A

>  <Target> (2,520)
EGFR

>  <Form> (2,520)
free base

>  <CAS> (2,520)
487-52-5

>  <URL> (2,520)
http://selleckchem.com/products/butein.html

$$$$
Macitentan(ACT-064992).cdx
csChFnd80/02212513432D

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ACT 064992

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Endothelin Receptor

>  <Form> (2,521)
free base

>  <CAS> (2,521)
441798-33-0

>  <URL> (2,521)
http://selleckchem.com/products/macitentan.html

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GSK3787.cdx
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GSK3787

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N/A

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PPAR

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free base

>  <CAS> (2,522)
188591-46-0

>  <URL> (2,522)
http://selleckchem.com/products/gsk3787.html

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GDC-0349.cdx
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mTOR

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free base

>  <CAS> (2,523)
1207360-89-1

>  <URL> (2,523)
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   15.4618   -4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6121   -9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3996   -8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   -7.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -9.2799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9714   -9.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082   -8.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756   -7.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062   -6.9080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6714  -10.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1872   -9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0408  -10.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4124   -6.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -7.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0962   -4.6427    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.6962   -4.6427    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 28 29  2  0  0  0  0
 27 29  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 30  2  0  0  0  0
 21 31  1  0  0  0  0
 20 28  1  0  0  0  0
 15 19  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,524)
4029

>  <Formula> (2,524)
C20H19N5Na2O6

>  <MolWeight> (2,524)
471.3743

>  <Cat> (2,524)
S1135

>  <Name> (2,524)
Pemetrexed (LY-231514) disodium

>  <Synonyms> (2,524)
LY-231514 disodium

>  <Target> (2,524)
Apoptosis related,Autophagy,DHFR,DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (2,524)
Disodium salt

>  <CAS> (2,524)
150399-23-8

>  <URL> (2,524)
http://selleckchem.com/products/Pemetrexed-disodium.html

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/02212513432D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.6413    5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533    5.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0661    5.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670    3.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    2.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6421    3.6644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4284    5.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    3.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301    2.9636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2846    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    1.2793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2146    2.4913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8222    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180    0.2400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542    1.2810    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2782    5.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2686    2.9573    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
  3 18  1  0  0  0  0
 12 13  1  1  0  0  0
  9  6  1  1  0  0  0
 11 15  1  6  0  0  0
M  END
>  <Mol_ID> (2,525)
4030

>  <Formula> (2,525)
C9H12ClF2N3O4

>  <MolWeight> (2,525)
299.6590864

>  <Cat> (2,525)
S1149

>  <Name> (2,525)
Gemcitabine (LY-188011) HCl

>  <Synonyms> (2,525)
NSC 613327,LY-188011 HCl

>  <Target> (2,525)
Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (2,525)
Hydrochloride

>  <CAS> (2,525)
122111-03-9

>  <URL> (2,525)
http://selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

$$$$
S1037.cdx
csChFnd80/02212513432D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,526)
4031

>  <Formula> (2,526)
C25H52NO4P

>  <MolWeight> (2,526)
461.658441

>  <Cat> (2,526)
S1037

>  <Name> (2,526)
Perifosine (KRX-0401)

>  <Synonyms> (2,526)
NSC639966, D21266

>  <Target> (2,526)
Akt

>  <Form> (2,526)
free base

>  <CAS> (2,526)
157716-52-4

>  <URL> (2,526)
http://selleckchem.com/products/Perifosine.html

$$$$
Pamidronate Disodium.cdx
csChFnd80/02212513432D

 15 12  0  0  0  0  0  0  0  0999 V2000
    3.7772    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772    1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.9748    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.5647    2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0726    0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    3.6748    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5647    3.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    4.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.8886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,527)
4033

>  <Formula> (2,527)
C3H9NNa2O7P2

>  <MolWeight> (2,527)
279.033122

>  <Cat> (2,527)
S1311

>  <Name> (2,527)
Pamidronate Disodium

>  <Synonyms> (2,527)
CGP 23339AE

>  <Target> (2,527)
Others

>  <Form> (2,527)
Disodium salt

>  <CAS> (2,527)
57248-88-1

>  <URL> (2,527)
http://selleckchem.com/products/Pamidronate-Disodium.html

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    4.4562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7085    5.8486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4295    6.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9874    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    6.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3946    6.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    3.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450    1.3779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984    2.2839    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  1  0  0  0
  6 17  1  0  0  0  0
  7 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,528)
4035

>  <Formula> (2,528)
C17H22BrNO3

>  <MolWeight> (2,528)
368.26548

>  <Cat> (2,528)
S1339

>  <Name> (2,528)
Galanthamine HBr

>  <Synonyms> (2,528)
N/A

>  <Target> (2,528)
AChR,ADC Cytotoxin

>  <Form> (2,528)
Hydrobromide

>  <CAS> (2,528)
1953-04-4

>  <URL> (2,528)
http://selleckchem.com/products/Galanthamine-hydrobromide.html

$$$$
Granisetron Hydrochloride.cdx
csChFnd80/02212513432D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.9899    4.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    5.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    6.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    7.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    7.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    4.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    5.2444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    6.5514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    7.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894    2.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    2.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325    2.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    3.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7025    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0569    2.2390    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4030    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7031    3.0966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3486    2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9155    2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    3.5913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083    4.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1030    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 18  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,529)
4036

>  <Formula> (2,529)
C18H25ClN4O

>  <MolWeight> (2,529)
348.8703

>  <Cat> (2,529)
S1345

>  <Name> (2,529)
Granisetron HCl

>  <Synonyms> (2,529)
N/A

>  <Target> (2,529)
5-HT Receptor

>  <Form> (2,529)
Hydrochloride

>  <CAS> (2,529)
107007-99-8

>  <URL> (2,529)
http://selleckchem.com/products/Granisetron-Hydrochloride.html

$$$$
Dorzolamide HCL.cdx
csChFnd80/02212513432D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9646    1.4798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5826    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570    2.4534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  2 17  1  1  0  0  0
  3 18  2  0  0  0  0
  3 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,530)
4037

>  <Formula> (2,530)
C10H17ClN2O4S3

>  <MolWeight> (2,530)
360.90098

>  <Cat> (2,530)
S1375

>  <Name> (2,530)
Dorzolamide HCl

>  <Synonyms> (2,530)
MK-507 (L-671152) HCl

>  <Target> (2,530)
Carbonic Anhydrase

>  <Form> (2,530)
Hydrochloride

>  <CAS> (2,530)
130693-82-2

>  <URL> (2,530)
http://selleckchem.com/products/Dorzolamide-HCL.html

$$$$
Varenicline tartrate.cdx
csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
   11.9597    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    3.1637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7515    3.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9597    1.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    2.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5886    3.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7968    2.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    4.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    1.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5886    4.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875    1.5303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3846    1.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829    2.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659    2.8430    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6875    4.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    2.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3055    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    3.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906    3.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923    2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9894    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935    4.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    4.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  6  0  0  0
  5  9  1  6  0  0  0
  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 12  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,531)
4039

>  <Formula> (2,531)
C17H19N3O6

>  <MolWeight> (2,531)
361.34926

>  <Cat> (2,531)
S1440

>  <Name> (2,531)
Varenicline Tartrate (CP 526555-18)

>  <Synonyms> (2,531)
Chantix, Champix,CP 526555-18

>  <Target> (2,531)
AChR

>  <Form> (2,531)
Tartrate

>  <CAS> (2,531)
375815-87-5

>  <URL> (2,531)
http://selleckchem.com/products/Varenicline-tartrate.html

$$$$

csChFnd80/02212513432D

 36 38  0  0  0  0  0  0  0  0999 V2000
    6.0104    5.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4410    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8334    4.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115   12.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789   13.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   11.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   14.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9454   11.2413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449   15.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8166    9.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0955    8.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    7.9704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9493    7.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2749   12.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906   12.8821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9434   13.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817   14.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739   14.3979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    9.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082   10.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5205    8.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5205   11.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330    9.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330   10.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8726    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  1 16  1  0  0  0  0
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  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 10 31  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
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 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,532)
4040

>  <Formula> (2,532)
C25H33FN6O3S

>  <MolWeight> (2,532)
516.6313232

>  <Cat> (2,532)
S1494

>  <Name> (2,532)
Ralimetinib (LY2228820) dimesylate

>  <Synonyms> (2,532)
N/A

>  <Target> (2,532)
p38 MAPK

>  <Form> (2,532)
dimesylate

>  <CAS> (2,532)
862507-23-1

>  <URL> (2,532)
http://selleckchem.com/products/LY2228820.html

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/02212513432D

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.0938    5.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3062    6.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 27  1  1  0  0  0
 16 28  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,533)
4041

>  <Formula> (2,533)
C23H43N3O5

>  <MolWeight> (2,533)
441.60462

>  <Cat> (2,533)
S1506

>  <Name> (2,533)
Perindopril Erbumine

>  <Synonyms> (2,533)
S9490-3

>  <Target> (2,533)
RAAS

>  <Form> (2,533)
t-Butylamine

>  <CAS> (2,533)
107133-36-8

>  <URL> (2,533)
http://selleckchem.com/products/Perindopril-Erbumine(Aceon).html

$$$$
Cidofovir .cdx
csChFnd80/02212513432D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,534)
4042

>  <Formula> (2,534)
C8H14N3O6P

>  <MolWeight> (2,534)
279.187021

>  <Cat> (2,534)
S1516

>  <Name> (2,534)
Cidofovir

>  <Synonyms> (2,534)
HPMPC,Vistide,GS 0504

>  <Target> (2,534)
CMV,DNA/RNA Synthesis

>  <Form> (2,534)
Free Base

>  <CAS> (2,534)
113852-37-2

>  <URL> (2,534)
http://selleckchem.com/products/Cidofovir.html

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/02212513432D

 25 24  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    8.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   11.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   10.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1611    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3735    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7984    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0108    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  1  0  0  0
 16 24  1  0  0  0  0
 16 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,535)
4043

>  <Formula> (2,535)
C19H32N2O4

>  <MolWeight> (2,535)
352.46838

>  <Cat> (2,535)
S1518

>  <Name> (2,535)
Ibuprofen Lysine

>  <Synonyms> (2,535)
N/A

>  <Target> (2,535)
COX

>  <Form> (2,535)
Lysine

>  <CAS> (2,535)
57469-77-9

>  <URL> (2,535)
http://selleckchem.com/products/Ibuprofen-Lysine(Motrin).html

$$$$

csChFnd80/02212513432D

 18 14  0  0  0  0  0  0  0  0999 V2000
    2.3279    4.0457    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.7367    2.8617    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9064    2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574    2.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699    2.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5823    2.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178    5.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    5.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6589    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    3.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    1.2855    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    0.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111    1.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727    3.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7797   11.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   11.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016    1.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  2 15  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,536)
4044

>  <Formula> (2,536)
C4H18NNaO10P2

>  <MolWeight> (2,536)
325.123712

>  <Cat> (2,536)
S1624

>  <Name> (2,536)
Alendronate sodium trihydrate

>  <Synonyms> (2,536)
G-704650, MK-217

>  <Target> (2,536)
Others

>  <Form> (2,536)
Sodium Salt

>  <CAS> (2,536)
121268-17-5

>  <URL> (2,536)
http://selleckchem.com/products/Alendronate-Sodium(Fosamax).html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  2  1  1  0  0  0
 11 14  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,537)
4045

>  <Formula> (2,537)
C9H13N3O5

>  <MolWeight> (2,537)
243.21662

>  <Cat> (2,537)
S1648

>  <Name> (2,537)
Cytarabine (U-19920A)

>  <Synonyms> (2,537)
Cytarabin,Ara-C,Arabinofuranosyl Cytidine,Cytosine ¦Â-D-arabinofuranoside,Cytosine arabinoside,NSC 63878,NSC 287459,U-19920A

>  <Target> (2,537)
Apoptosis related,Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (2,537)
free base

>  <CAS> (2,537)
147-94-4

>  <URL> (2,537)
http://selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
Tranexamic acid.cdx
csChFnd80/02212513432D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,538)
4048

>  <Formula> (2,538)
C8H15NO2

>  <MolWeight> (2,538)
157.2102

>  <Cat> (2,538)
S1875

>  <Name> (2,538)
Tranexamic Acid

>  <Synonyms> (2,538)
Transamin

>  <Target> (2,538)
Others

>  <Form> (2,538)
free base

>  <CAS> (2,538)
1197-18-8

>  <URL> (2,538)
http://selleckchem.com/products/tranexamic-acid-transamin.html

$$$$
Etidronate.cdx
csChFnd80/02212513432D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.9080    1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855    3.0725    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    4.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    3.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    1.6783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    3.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980    1.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629    0.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    0.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  3  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,539)
4049

>  <Formula> (2,539)
C2H8O7P2

>  <MolWeight> (2,539)
206.028242

>  <Cat> (2,539)
S1857

>  <Name> (2,539)
Etidronate

>  <Synonyms> (2,539)
N/A

>  <Target> (2,539)
phosphatase

>  <Form> (2,539)
free base

>  <CAS> (2,539)
2809-21-4

>  <URL> (2,539)
http://selleckchem.com/products/etidronate-didronel.html

$$$$
PF-03084014.cdx
csChFnd80/02212513432D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3878    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,540)
4051

>  <Formula> (2,540)
C27H41F2N5O

>  <MolWeight> (2,540)
489.6441464

>  <Cat> (2,540)
S8018

>  <Name> (2,540)
Nirogacestat (PF-03084014)

>  <Synonyms> (2,540)
PF-3084014

>  <Target> (2,540)
Apoptosis related,Secretase

>  <Form> (2,540)
free base

>  <CAS> (2,540)
1290543-63-3

>  <URL> (2,540)
http://selleckchem.com/products/pf-03084014-pf-3084014.html

$$$$
BAY 1895344.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,541)
4052

>  <Formula> (2,541)
C20H22ClN7O

>  <MolWeight> (2,541)
411.88798

>  <Cat> (2,541)
S8666

>  <Name> (2,541)
Elimusertib (BAY-1895344) hydrochloride

>  <Synonyms> (2,541)
BAY-1895344 HCl

>  <Target> (2,541)
ATM/ATR

>  <Form> (2,541)
hydrochloride

>  <CAS> (2,541)
1876467-74-1(free base)

>  <URL> (2,541)
https://www.selleckchem.com/products/bay-1895344-hcl.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/02212513432D

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  5  1  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
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 13  1  1  0  0  0  0
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M  END
>  <Mol_ID> (2,542)
4053

>  <Formula> (2,542)
C21H25ClN2O2

>  <MolWeight> (2,542)
372.8884

>  <Cat> (2,542)
S8483

>  <Name> (2,542)
CBL0137 HCl

>  <Synonyms> (2,542)
CBLC137 HCl, Curaxin 137 HCl

>  <Target> (2,542)
NF-¦ÊB,p53

>  <Form> (2,542)
HCl

>  <CAS> (2,542)
1197397-89-9

>  <URL> (2,542)
http://selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
ONC212.cdx
csChFnd80/02212513432D

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 28 20  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,543)
4054

>  <Formula> (2,543)
C24H23F3N4O

>  <MolWeight> (2,543)
440.4608296

>  <Cat> (2,543)
S8673

>  <Name> (2,543)
ONC212

>  <Synonyms> (2,543)
N/A

>  <Target> (2,543)
GPR

>  <Form> (2,543)
free base

>  <CAS> (2,543)
1807861-48-8

>  <URL> (2,543)
http://selleckchem.com/products/onc212.html

$$$$
WT161.cdx
csChFnd80/02212513432D

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>  <Formula> (2,544)
C27H30N4O3

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WT161

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N/A

>  <Target> (2,544)
Apoptosis related,HDAC

>  <Form> (2,544)
free base

>  <CAS> (2,544)
1206731-57-8

>  <URL> (2,544)
http://selleckchem.com/products/wt161.html

$$$$
BTSA1.cdx
csChFnd80/02212513432D

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4056

>  <Formula> (2,545)
C21H14N6OS2

>  <MolWeight> (2,545)
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>  <Cat> (2,545)
S8650

>  <Name> (2,545)
BTSA1

>  <Synonyms> (2,545)
N/A

>  <Target> (2,545)
Bcl-2

>  <Form> (2,545)
free base

>  <CAS> (2,545)
314761-14-3

>  <URL> (2,545)
http://selleckchem.com/products/btsa1.html

$$$$
NSC 405020.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,546)
4058

>  <Formula> (2,546)
C12H15Cl2NO

>  <MolWeight> (2,546)
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>  <Cat> (2,546)
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>  <Name> (2,546)
NSC 405020

>  <Synonyms> (2,546)
N/A

>  <Target> (2,546)
MMP

>  <Form> (2,546)
free base

>  <CAS> (2,546)
7497-07-6

>  <URL> (2,546)
http://selleckchem.com/products/nsc-405020.html

$$$$
192441-08-0.cdx
csChFnd80/02212513432D

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>  <Formula> (2,547)
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>  <Cat> (2,547)
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>  <Name> (2,547)
Lomeguatrib

>  <Synonyms> (2,547)
PaTrin-2

>  <Target> (2,547)
DNA alkylator

>  <Form> (2,547)
free base

>  <CAS> (2,547)
192441-08-0

>  <URL> (2,547)
http://selleckchem.com/products/lomeguatrib.html

$$$$
PluriSln 1(NSC 14613).cdx
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>  <Formula> (2,548)
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>  <Name> (2,548)
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SCD

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free base

>  <CAS> (2,548)
91396-88-2

>  <URL> (2,548)
http://selleckchem.com/products/PluriSIn-1-nsc-14613.html

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M  END
>  <Mol_ID> (2,549)
4062

>  <Formula> (2,549)
C14H11Cl3N2O3

>  <MolWeight> (2,549)
361.60774

>  <Cat> (2,549)
S8077

>  <Name> (2,549)
RI-1

>  <Synonyms> (2,549)
RAD51 inhibitor 1

>  <Target> (2,549)
RAD51

>  <Form> (2,549)
free base

>  <CAS> (2,549)
415713-60-9

>  <URL> (2,549)
http://selleckchem.com/products/ri-1.html

$$$$
bms-345541.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,550)
4065

>  <Formula> (2,550)
C14H17N5

>  <MolWeight> (2,550)
255.31828

>  <Cat> (2,550)
S8044

>  <Name> (2,550)
BMS-345541

>  <Synonyms> (2,550)
N/A

>  <Target> (2,550)
I¦ÊB/IKK

>  <Form> (2,550)
free base

>  <CAS> (2,550)
445430-58-0

>  <URL> (2,550)
http://selleckchem.com/products/bms-345541.html

$$$$
Pacritinib (SB1518).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,551)
4066

>  <Formula> (2,551)
C28H32N4O3

>  <MolWeight> (2,551)
472.57868

>  <Cat> (2,551)
S8057

>  <Name> (2,551)
Pacritinib (SB1518)

>  <Synonyms> (2,551)
N/A

>  <Target> (2,551)
FLT3,JAK

>  <Form> (2,551)
free base

>  <CAS> (2,551)
937272-79-2

>  <URL> (2,551)
http://selleckchem.com/products/pacritinib-sb1518.html

$$$$
ASP3026   structure.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,552)
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>  <Formula> (2,552)
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>  <MolWeight> (2,552)
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>  <Cat> (2,552)
S8054

>  <Name> (2,552)
ASP3026

>  <Synonyms> (2,552)
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>  <Target> (2,552)
ALK

>  <Form> (2,552)
free base

>  <CAS> (2,552)
1097917-15-1

>  <URL> (2,552)
http://selleckchem.com/products/asp3026.html

$$$$
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NSC 750424

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HSP (HSP90)

>  <Form> (2,553)
free base

>  <CAS> (2,553)
873436-91-0

>  <URL> (2,553)
http://selleckchem.com/products/pu-h71.html

$$$$
 Optovin.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,554)
4069

>  <Formula> (2,554)
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>  <MolWeight> (2,554)
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>  <Cat> (2,554)
S8073

>  <Name> (2,554)
Optovin

>  <Synonyms> (2,554)
N/A

>  <Target> (2,554)
TRP Channel

>  <Form> (2,554)
free base

>  <CAS> (2,554)
348575-88-2

>  <URL> (2,554)
http://selleckchem.com/products/optovin.html

$$$$
Sabutoclax(BI-97C1).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,555)
4072

>  <Formula> (2,555)
C42H40N2O8

>  <MolWeight> (2,555)
700.7756

>  <Cat> (2,555)
S8061

>  <Name> (2,555)
Sabutoclax

>  <Synonyms> (2,555)
BI-97C1

>  <Target> (2,555)
Bcl-2

>  <Form> (2,555)
free base

>  <CAS> (2,555)
1228108-65-3

>  <URL> (2,555)
http://selleckchem.com/products/sabutoclax.html

$$$$
Nutlin-3b.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,556)
4073

>  <Formula> (2,556)
C30H30Cl2N4O4

>  <MolWeight> (2,556)
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>  <Cat> (2,556)
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>  <Name> (2,556)
Nutlin-3b

>  <Synonyms> (2,556)
(+)-Nutlin-3

>  <Target> (2,556)
MDM2/MDMX

>  <Form> (2,556)
free base

>  <CAS> (2,556)
675576-97-3

>  <URL> (2,556)
http://selleckchem.com/products/nutlin-3b.html

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,557)
4074

>  <Formula> (2,557)
C24H30ClN7O2

>  <MolWeight> (2,557)
483.9937

>  <Cat> (2,557)
S1116

>  <Name> (2,557)
Palbociclib (PD-0332991) HCl

>  <Synonyms> (2,557)
N/A

>  <Target> (2,557)
CDK

>  <Form> (2,557)
Hydrochloride

>  <CAS> (2,557)
827022-32-2

>  <URL> (2,557)
http://selleckchem.com/products/PD-0332991.html

$$$$
PF-00080665.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,558)
4075

>  <Formula> (2,558)
C26H35N7O6S

>  <MolWeight> (2,558)
573.6644

>  <Cat> (2,558)
S1579

>  <Name> (2,558)
Palbociclib (PD0332991) Isethionate

>  <Synonyms> (2,558)
N/A

>  <Target> (2,558)
CDK

>  <Form> (2,558)
Isethionate

>  <CAS> (2,558)
827022-33-3

>  <URL> (2,558)
http://selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

$$$$
GDC-0973(XL518,RG7420.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,559)
4076

>  <Formula> (2,559)
C21H21F3IN3O2

>  <MolWeight> (2,559)
531.3100196

>  <Cat> (2,559)
S8041

>  <Name> (2,559)
Cobimetinib (GDC-0973)

>  <Synonyms> (2,559)
RG7420,XL518

>  <Target> (2,559)
Apoptosis related,MEK

>  <Form> (2,559)
free base

>  <CAS> (2,559)
934660-93-2

>  <URL> (2,559)
http://selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

$$$$
Vorapaxar (SCH 530348).cdx
csChFnd80/02212513432D

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>  <MolWeight> (2,560)
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Vorapaxar (MK-5348)

>  <Synonyms> (2,560)
SCH 530348

>  <Target> (2,560)
PAR

>  <Form> (2,560)
free base

>  <CAS> (2,560)
618385-01-6

>  <URL> (2,560)
http://selleckchem.com/products/vorapaxar.html

$$$$
CHS828 (GMX1777).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,561)
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>  <Formula> (2,561)
C19H22ClN5O

>  <MolWeight> (2,561)
371.86388

>  <Cat> (2,561)
S8117

>  <Name> (2,561)
GMX1778 (CHS828)

>  <Synonyms> (2,561)
N/A

>  <Target> (2,561)
Apoptosis related,NAMPT

>  <Form> (2,561)
free base

>  <CAS> (2,561)
200484-11-3

>  <URL> (2,561)
http://selleckchem.com/products/gmx1778-chs828.html

$$$$
CB-5083.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,562)
4081

>  <Formula> (2,562)
C24H23N5O2

>  <MolWeight> (2,562)
413.47172

>  <Cat> (2,562)
S8101

>  <Name> (2,562)
CB-5083

>  <Synonyms> (2,562)
N/A

>  <Target> (2,562)
ATPase,p97

>  <Form> (2,562)
free base

>  <CAS> (2,562)
1542705-92-9

>  <URL> (2,562)
http://selleckchem.com/products/cb-5083.html

$$$$
Riociguat(BAY 63-2521).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,563)
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>  <Formula> (2,563)
C20H19FN8O2

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>  <Cat> (2,563)
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>  <Name> (2,563)
Riociguat (BAY 63-2521)

>  <Synonyms> (2,563)
N/A

>  <Target> (2,563)
Guanylate Cyclase

>  <Form> (2,563)
free base

>  <CAS> (2,563)
625115-55-1

>  <URL> (2,563)
http://selleckchem.com/products/riociguat-bay-63-2521.html

$$$$
Resiquimod.cdx
csChFnd80/02212513432D

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4083

>  <Formula> (2,564)
C17H22N4O2

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S8133

>  <Name> (2,564)
Resiquimod (R-848)

>  <Synonyms> (2,564)
S28463

>  <Target> (2,564)
HCV,IFN,Interleukins,TLR,TNF-alpha

>  <Form> (2,564)
free base

>  <CAS> (2,564)
144875-48-9

>  <URL> (2,564)
http://selleckchem.com/products/resiquimod.html

$$$$
Radotinib (IY-5511).cdx
csChFnd80/02212513432D

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 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,568)
4087

>  <Formula> (2,568)
C12H15N3O4

>  <MolWeight> (2,568)
265.2652

>  <Cat> (2,568)
S8106

>  <Name> (2,568)
NSC59984

>  <Synonyms> (2,568)
N/A

>  <Target> (2,568)
p53

>  <Form> (2,568)
free base

>  <CAS> (2,568)
803647-40-7

>  <URL> (2,568)
http://selleckchem.com/products/nsc59984.html

$$$$
Cucurbitacin B.cdx
csChFnd80/02212513432D

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  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
M  END
>  <Mol_ID> (2,569)
4088

>  <Formula> (2,569)
C32H46O8

>  <MolWeight> (2,569)
558.70284

>  <Cat> (2,569)
S8165

>  <Name> (2,569)
Cucurbitacin B

>  <Synonyms> (2,569)
N/A

>  <Target> (2,569)
Microtubule Associated

>  <Form> (2,569)
free base

>  <CAS> (2,569)
6199-67-3

>  <URL> (2,569)
http://selleckchem.com/products/cucurbitacin-b.html

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/02212513432D

 32 32  0  0  0  0  0  0  0  0999 V2000
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    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,570)
4089

>  <Formula> (2,570)
C21H28FN3O7

>  <MolWeight> (2,570)
453.4613232

>  <Cat> (2,570)
S8102

>  <Name> (2,570)
Z-VAD(OH)-FMK (Caspase Inhibitor VI)

>  <Synonyms> (2,570)
N/A

>  <Target> (2,570)
Caspase

>  <Form> (2,570)
free base

>  <CAS> (2,570)
161401-82-7

>  <URL> (2,570)
http://selleckchem.com/products/z-vad(oh)-fmk.html

$$$$
GlyH-101.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,571)
4090

>  <Formula> (2,571)
C19H15Br2N3O3

>  <MolWeight> (2,571)
493.1487

>  <Cat> (2,571)
S8094

>  <Name> (2,571)
GlyH-101

>  <Synonyms> (2,571)
N/A

>  <Target> (2,571)
CFTR

>  <Form> (2,571)
free base

>  <CAS> (2,571)
328541-79-3

>  <URL> (2,571)
http://selleckchem.com/products/glyh-101.html

$$$$
LM-3872.cdx
csChFnd80/02212513432D

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free base

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199666-03-0

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ATM/ATR

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1198097-97-0

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http://selleckchem.com/products/mirin.html

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SCH58261.cdx
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Adenosine Receptor

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free base

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160098-96-4

>  <URL> (2,574)
http://selleckchem.com/products/sch58261.html

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Daprodustat (GSK1278863).cdx
csChFnd80/02212513432D

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Daprodustat (GSK1278863)

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HIF

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free base

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960539-70-2

>  <URL> (2,575)
http://selleckchem.com/products/daprodustat.html

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MS023.cdx
csChFnd80/02212513432D

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Histone Methyltransferase,PRMT

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free base

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1831110-54-3

>  <URL> (2,576)
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Chaetocin.cdx
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M  END
>  <Mol_ID> (2,577)
4096

>  <Formula> (2,577)
C30H28N6O6S4

>  <MolWeight> (2,577)
696.83992

>  <Cat> (2,577)
S8068

>  <Name> (2,577)
Chaetocin

>  <Synonyms> (2,577)
N/A

>  <Target> (2,577)
Anti-infection,G9a/GLP,Histone Methyltransferase,Thioredoxin Reductase

>  <Form> (2,577)
free base

>  <CAS> (2,577)
28097-03-2

>  <URL> (2,577)
http://selleckchem.com/products/chaetocin.html

$$$$
Pimavanserin (ACP-103).cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,578)
4097

>  <Formula> (2,578)
C54H74F2N6O10

>  <MolWeight> (2,578)
1005.1963664

>  <Cat> (2,578)
S8183

>  <Name> (2,578)
Pimavanserin tartrate

>  <Synonyms> (2,578)
ACP-103

>  <Target> (2,578)
5-HT Receptor

>  <Form> (2,578)
tartrate

>  <CAS> (2,578)
706782-28-7

>  <URL> (2,578)
http://selleckchem.com/products/pimavanserin.html

$$$$
NSC348884.cdx
csChFnd80/02212513432D

 48 55  0  0  0  0  0  0  0  0999 V2000
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 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 33 29  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  0  0  0  0
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 47 42  1  0  0  0  0
 45 48  1  0  0  0  0
M  END
>  <Mol_ID> (2,579)
4102

>  <Formula> (2,579)
C38H40N10

>  <MolWeight> (2,579)
636.7912

>  <Cat> (2,579)
S8149

>  <Name> (2,579)
NSC348884

>  <Synonyms> (2,579)
N/A

>  <Target> (2,579)
Apoptosis related,p53

>  <Form> (2,579)
free base

>  <CAS> (2,579)
81624-55-7

>  <URL> (2,579)
http://selleckchem.com/products/nsc348884.html

$$$$
PF-CBP1.cdx
csChFnd80/02212513432D

 37 40  0  0  0  0  0  0  0  0999 V2000
    3.4282    4.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    3.0710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0074    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    5.3363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    6.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9866    6.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4192    8.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7886    8.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212    9.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844   10.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9150   10.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2157    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1074    2.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5074    2.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2074    1.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6074    1.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3074    2.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6074    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2074    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    4.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7074    2.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4074    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8074    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5074    5.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
  8 19  1  0  0  0  0
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 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 25 18  2  0  0  0  0
 21 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 21  1  0  0  0  0
 25 31  1  0  0  0  0
 22 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,580)
4104

>  <Formula> (2,580)
C29H37ClN4O3

>  <MolWeight> (2,580)
525.08208

>  <Cat> (2,580)
S8180

>  <Name> (2,580)
PF-CBP1 HCl

>  <Synonyms> (2,580)
N/A

>  <Target> (2,580)
Epigenetic Reader Domain

>  <Form> (2,580)
Hydrochloride

>  <CAS> (2,580)
2070014-93-4

>  <URL> (2,580)
http://selleckchem.com/products/pf-cbp1.html

$$$$
Acalabrutinib.cdx
csChFnd80/02212513432D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.2264    8.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    7.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    6.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512    7.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512    8.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    9.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388   11.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   11.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   11.7414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   13.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637   13.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637   15.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   15.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.8692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8020    2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    6.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    2.1544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5291    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7943    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3617    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1846    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152    4.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  3 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 21 25  1  0  0  0  0
 17 18  1  0  0  0  0
 26 19  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  3  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,581)
4105

>  <Formula> (2,581)
C26H23N7O2

>  <MolWeight> (2,581)
465.50652

>  <Cat> (2,581)
S8116

>  <Name> (2,581)
Acalabrutinib (ACP-196)

>  <Synonyms> (2,581)
N/A

>  <Target> (2,581)
BTK

>  <Form> (2,581)
free base

>  <CAS> (2,581)
1420477-60-6

>  <URL> (2,581)
http://selleckchem.com/products/acalabrutinib.html

$$$$
GSK591 (EPZ015866, GSK3203591).cdx
csChFnd80/02212513432D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.1395    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6266    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4763    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6887    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4763    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,582)
4106

>  <Formula> (2,582)
C22H28N4O2

>  <MolWeight> (2,582)
380.48332

>  <Cat> (2,582)
S8111

>  <Name> (2,582)
GSK591

>  <Synonyms> (2,582)
EPZ015866, GSK3203591

>  <Target> (2,582)
Histone Methyltransferase,PRMT

>  <Form> (2,582)
free base

>  <CAS> (2,582)
1616391-87-7

>  <URL> (2,582)
http://selleckchem.com/products/gsk591-epz015866-gsk3203591.html

$$$$
Bitopertin (RG1678; RO-4917838).cdx
csChFnd80/02212513432D

 36 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 19 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 27 34  2  0  0  0  0
 27 35  2  0  0  0  0
 27 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,583)
4108

>  <Formula> (2,583)
C21H20F7N3O4S

>  <MolWeight> (2,583)
543.4550224

>  <Cat> (2,583)
S8219

>  <Name> (2,583)
Bitopertin

>  <Synonyms> (2,583)
RG1678, RO-4917838

>  <Target> (2,583)
Amino acid transporter,GlyT

>  <Form> (2,583)
free base

>  <CAS> (2,583)
845614-11-1

>  <URL> (2,583)
http://selleckchem.com/products/bitopertin-rg1678-ro-4917838.html

$$$$
HLCL-61.cdx
csChFnd80/02212513432D

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    0.1575    4.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260    7.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    6.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    5.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410    4.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    7.2364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    6.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387    4.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289    6.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7386    5.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9963    3.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    3.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6963    2.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0896    2.5471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7979    1.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1764    1.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8858    2.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2822    2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9762    1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2703    0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740    0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1858    3.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8883    4.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640    8.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161    9.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4067    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
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 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,584)
4111

>  <Formula> (2,584)
C23H25ClN2O

>  <MolWeight> (2,584)
380.9104

>  <Cat> (2,584)
S8209

>  <Name> (2,584)
HLCL-61 HCL

>  <Synonyms> (2,584)
HLCL61

>  <Target> (2,584)
Histone Methyltransferase,PRMT

>  <Form> (2,584)
hydrochloride

>  <CAS> (2,584)
1158279-20-9

>  <URL> (2,584)
http://selleckchem.com/products/hlcl-61-hydrochloride.html

$$$$
SMER28.cdx
csChFnd80/02212513432D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (2,585)
4112

>  <Formula> (2,585)
C11H10BrN3

>  <MolWeight> (2,585)
264.1212

>  <Cat> (2,585)
S8240

>  <Name> (2,585)
SMER28

>  <Synonyms> (2,585)
N/A

>  <Target> (2,585)
Autophagy

>  <Form> (2,585)
free base

>  <CAS> (2,585)
307538-42-7

>  <URL> (2,585)
http://selleckchem.com/products/smer28.html

$$$$
RSL3.cdx
csChFnd80/02212513432D

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.2638    6.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518    5.9458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    6.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    8.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    8.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    9.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    9.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    6.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    6.3460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8682    7.3359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059    8.6882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1536    9.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4958    9.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406    4.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    4.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6130    2.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9552    3.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8481    9.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2205    6.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609    7.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5828    5.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5924    7.4777    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3276    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  3 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 13  4  1  0  0  0  0
 12 14  1  6  0  0  0
 10 15  1  1  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 14 21  2  0  0  0  0
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 28 29  2  0  0  0  0
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 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,586)
4113

>  <Formula> (2,586)
C23H21ClN2O5

>  <MolWeight> (2,586)
440.87624

>  <Cat> (2,586)
S8155

>  <Name> (2,586)
RSL3

>  <Synonyms> (2,586)
(1S,3R)-RSL3

>  <Target> (2,586)
Ferroptosis,Peroxidases

>  <Form> (2,586)
free base

>  <CAS> (2,586)
1219810-16-8

>  <URL> (2,586)
http://selleckchem.com/products/rsl3.html

$$$$
ML264.cdx
csChFnd80/02212513432D

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    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 11 13  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 16  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,587)
4114

>  <Formula> (2,587)
C17H21ClN2O4S

>  <MolWeight> (2,587)
384.87764

>  <Cat> (2,587)
S8196

>  <Name> (2,587)
ML264

>  <Synonyms> (2,587)
CID-51003603

>  <Target> (2,587)
KLF

>  <Form> (2,587)
free base

>  <CAS> (2,587)
1550008-55-3

>  <URL> (2,587)
http://selleckchem.com/products/ml264.html

$$$$
PD0166285.cdx
csChFnd80/02212513432D

 35 38  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,588)
4115

>  <Formula> (2,588)
C26H27Cl2N5O2

>  <MolWeight> (2,588)
512.43088

>  <Cat> (2,588)
S8148

>  <Name> (2,588)
PD0166285

>  <Synonyms> (2,588)
N/A

>  <Target> (2,588)
Apoptosis related,Chk,Wee1

>  <Form> (2,588)
free base

>  <CAS> (2,588)
185039-89-8

>  <URL> (2,588)
http://selleckchem.com/products/pd0166285.html

$$$$
Ponesimod (ACT-128800).cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,589)
4117

>  <Formula> (2,589)
C23H25ClN2O4S

>  <MolWeight> (2,589)
460.9736

>  <Cat> (2,589)
S8241

>  <Name> (2,589)
Ponesimod

>  <Synonyms> (2,589)
ACT-128800

>  <Target> (2,589)
S1P Receptor

>  <Form> (2,589)
free base

>  <CAS> (2,589)
854107-55-4

>  <URL> (2,589)
http://selleckchem.com/products/ponesimod-act-128800.html

$$$$
AG-221 (Enasidenib).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,590)
4118

>  <Formula> (2,590)
C19H17F6N7O

>  <MolWeight> (2,590)
473.3749992

>  <Cat> (2,590)
S8205

>  <Name> (2,590)
Enasidenib (AG-221)

>  <Synonyms> (2,590)
N/A

>  <Target> (2,590)
Dehydrogenase

>  <Form> (2,590)
free base

>  <CAS> (2,590)
1446502-11-9

>  <URL> (2,590)
http://selleckchem.com/products/ag-221-enasidenib.html

$$$$
SB366791.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,591)
4119

>  <Formula> (2,591)
C16H14ClNO2

>  <MolWeight> (2,591)
287.74086

>  <Cat> (2,591)
S8238

>  <Name> (2,591)
SB366791

>  <Synonyms> (2,591)
N/A

>  <Target> (2,591)
TRP Channel

>  <Form> (2,591)
free base

>  <CAS> (2,591)
472981-92-3

>  <URL> (2,591)
http://selleckchem.com/products/sb366791.html

$$$$

csChFnd80/02212513432D

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CDK

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178946-89-9

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eIF

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free base

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1821280-29-8

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883065-90-5

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186611-52-9

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Adenosine Receptor

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free base

>  <CAS> (2,601)
139180-30-6

>  <URL> (2,601)
http://selleckchem.com/products/zm241385.html

$$$$
NQDI-1.cdx
csChFnd80/02212513432D

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4134

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NQDI-1

>  <Synonyms> (2,602)
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>  <Target> (2,602)
ASK

>  <Form> (2,602)
free base

>  <CAS> (2,602)
175026-96-7

>  <URL> (2,602)
http://selleckchem.com/products/nqdi-1.html

$$$$
Tubercidin.cdx
csChFnd80/02212513432D

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4135

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C11H14N4O4

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Tubercidin

>  <Synonyms> (2,603)
7-deaza-adenosine

>  <Target> (2,603)
DNA/RNA Synthesis,Fungal

>  <Form> (2,603)
free base

>  <CAS> (2,603)
69-33-0

>  <URL> (2,603)
http://selleckchem.com/products/tubercidin.html

$$$$
Kobe0065.cdx
csChFnd80/02212513432D

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>  <Formula> (2,604)
C15H11ClF3N5O4S

>  <MolWeight> (2,604)
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>  <Cat> (2,604)
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>  <Name> (2,604)
Kobe0065

>  <Synonyms> (2,604)
N/A

>  <Target> (2,604)
Ras

>  <Form> (2,604)
free base

>  <CAS> (2,604)
436133-68-5

>  <URL> (2,604)
http://selleckchem.com/products/kobe0065.html

$$$$
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,605)
4137

>  <Formula> (2,605)
C27H34ClNO2S

>  <MolWeight> (2,605)
472.08236

>  <Cat> (2,605)
S8236

>  <Name> (2,605)
MK-886

>  <Synonyms> (2,605)
L-663,536

>  <Target> (2,605)
FLAP

>  <Form> (2,605)
free base

>  <CAS> (2,605)
118414-82-7

>  <URL> (2,605)
http://selleckchem.com/products/mk-886-l-663-536.html

$$$$
Olmutinib (HM61713, BI 1482694).cdx
csChFnd80/02212513432D

 35 39  0  0  0  0  0  0  0  0999 V2000
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 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,606)
4138

>  <Formula> (2,606)
C26H26N6O2S

>  <MolWeight> (2,606)
486.58864

>  <Cat> (2,606)
S8294

>  <Name> (2,606)
Olmutinib (BI 1482694)

>  <Synonyms> (2,606)
HM61713

>  <Target> (2,606)
BTK,EGFR

>  <Form> (2,606)
free base

>  <CAS> (2,606)
1353550-13-6

>  <URL> (2,606)
http://selleckchem.com/products/olmutinib-hm61713-bi-1482694.html

$$$$
IMR-1.cdx
csChFnd80/02212513432D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,607)
4139

>  <Formula> (2,607)
C15H15NO5S2

>  <MolWeight> (2,607)
353.4133

>  <Cat> (2,607)
S8280

>  <Name> (2,607)
IMR-1

>  <Synonyms> (2,607)
N/A

>  <Target> (2,607)
Notch

>  <Form> (2,607)
free base

>  <CAS> (2,607)
310456-65-6

>  <URL> (2,607)
http://selleckchem.com/products/imr-1.html

$$$$
IQ-1.cdx
csChFnd80/02212513432D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,608)
4140

>  <Formula> (2,608)
C21H22N4O2

>  <MolWeight> (2,608)
362.42498

>  <Cat> (2,608)
S8248

>  <Name> (2,608)
IQ-1

>  <Synonyms> (2,608)
N/A

>  <Target> (2,608)
PP2A,Wnt/beta-catenin

>  <Form> (2,608)
free base

>  <CAS> (2,608)
331001-62-8

>  <URL> (2,608)
http://selleckchem.com/products/iq-1.html

$$$$
5-Iodotubercidin.cdx
csChFnd80/02212513432D

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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (2,609)
4141

>  <Formula> (2,609)
C11H13IN4O4

>  <MolWeight> (2,609)
392.14979

>  <Cat> (2,609)
S8314

>  <Name> (2,609)
5-Iodotubercidin

>  <Synonyms> (2,609)
NSC 113939, 5-ITu

>  <Target> (2,609)
Adenosine Kinase

>  <Form> (2,609)
free base

>  <CAS> (2,609)
24386-93-4

>  <URL> (2,609)
http://selleckchem.com/products/5-iodotubercidin.html

$$$$
RS-1.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,610)
4142

>  <Formula> (2,610)
C20H16Br2N2O3S

>  <MolWeight> (2,610)
524.22564

>  <Cat> (2,610)
S8234

>  <Name> (2,610)
RS-1

>  <Synonyms> (2,610)
N/A

>  <Target> (2,610)
CRISPR/Cas9,RAD51

>  <Form> (2,610)
free base

>  <CAS> (2,610)
312756-74-4

>  <URL> (2,610)
http://selleckchem.com/products/rs-1.html

$$$$
S4684 Sildenafil.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,611)
4143

>  <Formula> (2,611)
C22H30N6O4S

>  <MolWeight> (2,611)
474.5764

>  <Cat> (2,611)
S4684

>  <Name> (2,611)
Sildenafil

>  <Synonyms> (2,611)
Revatio, UK-92480, Viagra

>  <Target> (2,611)
PDE

>  <Form> (2,611)
free base

>  <CAS> (2,611)
139755-83-2

>  <URL> (2,611)
http://selleckchem.com/products/sildenafil.html

$$$$
CCF642.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,612)
4144

>  <Formula> (2,612)
C15H10N2O4S3

>  <MolWeight> (2,612)
378.4459

>  <Cat> (2,612)
S8281

>  <Name> (2,612)
CCF642

>  <Synonyms> (2,612)
AC1LYELL

>  <Target> (2,612)
PDI

>  <Form> (2,612)
free base

>  <CAS> (2,612)
346640-08-2

>  <URL> (2,612)
http://selleckchem.com/products/ccf642.html

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/02212513432D

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4145

>  <Formula> (2,613)
C15H10O4

>  <MolWeight> (2,613)
254.2375

>  <Cat> (2,613)
S8319

>  <Name> (2,613)
7,8-Dihydroxyflavone

>  <Synonyms> (2,613)
7,8-DHF

>  <Target> (2,613)
Trk receptor

>  <Form> (2,613)
free base

>  <CAS> (2,613)
38183-03-8

>  <URL> (2,613)
http://selleckchem.com/products/7-8-dihydroxyflavone.html

$$$$
ITSA-1 (ITSA1).cdx
csChFnd80/02212513432D

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4147

>  <Formula> (2,614)
C13H7Cl2N3O

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S8323

>  <Name> (2,614)
ITSA-1 (ITSA1)

>  <Synonyms> (2,614)
N/A

>  <Target> (2,614)
HDAC

>  <Form> (2,614)
free base

>  <CAS> (2,614)
200626-61-5

>  <URL> (2,614)
http://selleckchem.com/products/itsa-1-itsa1.html

$$$$
LY3023414.cdx
csChFnd80/02212513432D

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GTPL8918

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DNA-PK,mTOR,PI3K

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free base

>  <CAS> (2,615)
1386874-06-1

>  <URL> (2,615)
http://selleckchem.com/products/ly3023414.html

$$$$
SR-12813.cdx
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SR-12813

>  <Synonyms> (2,616)
N/A

>  <Target> (2,616)
HMG-CoA Reductase

>  <Form> (2,616)
free base

>  <CAS> (2,616)
126411-39-0

>  <URL> (2,616)
http://selleckchem.com/products/sr-12813.html

$$$$
Fatostatin.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,617)
4151

>  <Formula> (2,617)
C18H19BrN2S

>  <MolWeight> (2,617)
375.32586

>  <Cat> (2,617)
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>  <Name> (2,617)
Fatostatin (125B11) HBr

>  <Synonyms> (2,617)
Fatostatin A

>  <Target> (2,617)
Fatty Acid Synthase,SREBP

>  <Form> (2,617)
hydrobromide

>  <CAS> (2,617)
298197-04-3

>  <URL> (2,617)
https://www.selleckchem.com/products/fatostatin-hbr.html

$$$$
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>  <Mol_ID> (2,618)
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>  <Formula> (2,618)
C24H24FN7O

>  <MolWeight> (2,618)
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>  <Cat> (2,618)
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>  <Name> (2,618)
Selonsertib (GS-4997)

>  <Synonyms> (2,618)
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>  <Target> (2,618)
ASK

>  <Form> (2,618)
free base

>  <CAS> (2,618)
1448428-04-3

>  <URL> (2,618)
http://selleckchem.com/products/selonsertib-gs-4997.html

$$$$
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HSP (HSP90)

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1609402-14-3

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http://selleckchem.com/products/ha15.html

$$$$
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csChFnd80/02212513432D

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DNA/RNA Synthesis

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free base

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482333-74-4

>  <URL> (2,620)
http://selleckchem.com/products/saccharin-1-methylimidazole-smi.html

$$$$
SQ22536.cdx
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9-(tetrahydrofuran-2-yl)-9h-purin-6-amine

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cAMP

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free base

>  <CAS> (2,621)
17318-31-9

>  <URL> (2,621)
http://selleckchem.com/products/sq22536.html

$$$$
ÐÂ½¨ CS ChemDraw Drawing.cdx
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>  <Formula> (2,622)
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>  <Name> (2,622)
NSC87877

>  <Synonyms> (2,622)
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phosphatase

>  <Form> (2,622)
sodium salt

>  <CAS> (2,622)
56932-43-5

>  <URL> (2,622)
http://selleckchem.com/products/nsc87877.html

$$$$
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csChFnd80/02212513432D

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Hedgehog/Smoothened

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free base

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935273-79-3

>  <URL> (2,623)
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$$$$
VO-Ohpic.cdx
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M  END
>  <Mol_ID> (2,624)
4159

>  <Formula> (2,624)
C12H15N2O11V

>  <MolWeight> (2,624)
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>  <Cat> (2,624)
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>  <Name> (2,624)
VO-Ohpic trihydrate

>  <Synonyms> (2,624)
N/A

>  <Target> (2,624)
PTEN

>  <Form> (2,624)
trihydrate

>  <CAS> (2,624)
476310-60-8

>  <URL> (2,624)
http://selleckchem.com/products/vo-ohpic.html

$$$$
EAI045.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,625)
4160

>  <Formula> (2,625)
C19H14FN3O3S

>  <MolWeight> (2,625)
383.3961632

>  <Cat> (2,625)
S8242

>  <Name> (2,625)
EAI045

>  <Synonyms> (2,625)
N/A

>  <Target> (2,625)
EGFR

>  <Form> (2,625)
free base

>  <CAS> (2,625)
1942114-09-1

>  <URL> (2,625)
http://selleckchem.com/products/eai045.html

$$$$
ATI-2341.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,626)
4161

>  <Formula> (2,626)
C104H178N26O25S2

>  <MolWeight> (2,626)
2256.81532

>  <Cat> (2,626)
S8309

>  <Name> (2,626)
ATI-2341

>  <Synonyms> (2,626)
N/A

>  <Target> (2,626)
CXCR

>  <Form> (2,626)
free base

>  <CAS> (2,626)
1337878-62-2

>  <URL> (2,626)
http://selleckchem.com/products/ati-2341.html

$$$$
Shikonin.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,627)
4162

>  <Formula> (2,627)
C16H16O5

>  <MolWeight> (2,627)
288.29524

>  <Cat> (2,627)
S8279

>  <Name> (2,627)
Shikonin (C.I. 75535)

>  <Synonyms> (2,627)
Anchusin, Anchusa acid, Alkanna Red, Isoarnebin 4, NSC 252844

>  <Target> (2,627)
Anti-infection,Chloride Channel,COVID-19,NF-¦ÊB,PKM,Proteasome,TNF-alpha

>  <Form> (2,627)
free base

>  <CAS> (2,627)
54952-43-1

>  <URL> (2,627)
http://selleckchem.com/products/shikonin.html

$$$$
KYA1797K.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,628)
4163

>  <Formula> (2,628)
C17H11KN2O6S2

>  <MolWeight> (2,628)
442.50734

>  <Cat> (2,628)
S8327

>  <Name> (2,628)
KYA1797K

>  <Synonyms> (2,628)
N/A

>  <Target> (2,628)
Wnt/beta-catenin

>  <Form> (2,628)
potassium salt

>  <CAS> (2,628)
1956356-56-1

>  <URL> (2,628)
http://selleckchem.com/products/kya1797k.html

$$$$
Necrosulfonamide.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,629)
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461.4716

>  <Cat> (2,629)
S8251

>  <Name> (2,629)
Necrosulfonamide

>  <Synonyms> (2,629)
N/A

>  <Target> (2,629)
Mixed Lineage Kinase

>  <Form> (2,629)
free base

>  <CAS> (2,629)
1360614-48-7

>  <URL> (2,629)
http://selleckchem.com/products/necrosulfonamide.html

$$$$
RK-33.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,630)
4165

>  <Formula> (2,630)
C23H20N6O3

>  <MolWeight> (2,630)
428.4433

>  <Cat> (2,630)
S8246

>  <Name> (2,630)
RK-33

>  <Synonyms> (2,630)
N/A

>  <Target> (2,630)
Apoptosis related,DNA/RNA Synthesis

>  <Form> (2,630)
free base

>  <CAS> (2,630)
1070773-09-9

>  <URL> (2,630)
http://selleckchem.com/products/rk-33.html

$$$$
WNK463.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,631)
4166

>  <Formula> (2,631)
C21H24F3N7O2

>  <MolWeight> (2,631)
463.4561696

>  <Cat> (2,631)
S8358

>  <Name> (2,631)
WNK463

>  <Synonyms> (2,631)
N/A

>  <Target> (2,631)
Serine/threonin kinase

>  <Form> (2,631)
free base

>  <CAS> (2,631)
2012607-27-9

>  <URL> (2,631)
http://selleckchem.com/products/wnk463.html

$$$$
CeMMEC13.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,632)
4167

>  <Formula> (2,632)
C19H16N2O4

>  <MolWeight> (2,632)
336.34134

>  <Cat> (2,632)
S8329

>  <Name> (2,632)
CeMMEC13

>  <Synonyms> (2,632)
N/A

>  <Target> (2,632)
DNA/RNA Synthesis

>  <Form> (2,632)
free base

>  <CAS> (2,632)
1790895-25-8

>  <URL> (2,632)
http://selleckchem.com/products/cemmec13.html

$$$$
RHPS4.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,633)
4168

>  <Formula> (2,633)
C23H20F2N2O4S

>  <MolWeight> (2,633)
458.4777064

>  <Cat> (2,633)
S8118

>  <Name> (2,633)
RHPS 4 methosulfate

>  <Synonyms> (2,633)
NSC714187

>  <Target> (2,633)
Telomerase

>  <Form> (2,633)
methyl sulfate

>  <CAS> (2,633)
390362-78-4

>  <URL> (2,633)
http://selleckchem.com/products/rhps4-nsc714187.html

$$$$
APS-2-79.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,634)
4169

>  <Formula> (2,634)
C23H22ClN3O3

>  <MolWeight> (2,634)
423.89208

>  <Cat> (2,634)
S8355

>  <Name> (2,634)
APS-2-79 HCl

>  <Synonyms> (2,634)
N/A

>  <Target> (2,634)
MEK

>  <Form> (2,634)
hydrochloride

>  <CAS> (2,634)
2002381-31-7

>  <URL> (2,634)
http://selleckchem.com/products/aps-2-79.html

$$$$
NSC228155.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,635)
4170

>  <Formula> (2,635)
C11H6N4O4S

>  <MolWeight> (2,635)
290.25474

>  <Cat> (2,635)
S8312

>  <Name> (2,635)
NSC228155

>  <Synonyms> (2,635)
N/A

>  <Target> (2,635)
EGFR

>  <Form> (2,635)
free base

>  <CAS> (2,635)
113104-25-9

>  <URL> (2,635)
http://selleckchem.com/products/nsc228155.html

$$$$
ZK756326.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,636)
4172

>  <Formula> (2,636)
C21H30Cl2N2O3

>  <MolWeight> (2,636)
429.3805

>  <Cat> (2,636)
S8324

>  <Name> (2,636)
ZK756326 2HCl

>  <Synonyms> (2,636)
N/A

>  <Target> (2,636)
CCR

>  <Form> (2,636)
Dihydrochloride

>  <CAS> (2,636)
874911-96-3

>  <URL> (2,636)
http://selleckchem.com/products/zk756326.html

$$$$
Deguelin.cdx
csChFnd80/02212513432D

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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  1  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  7 25  2  0  0  0  0
 17 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,637)
4173

>  <Formula> (2,637)
C23H22O6

>  <MolWeight> (2,637)
394.41718

>  <Cat> (2,637)
S8132

>  <Name> (2,637)
Deguelin

>  <Synonyms> (2,637)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (2,637)
Akt,PI3K

>  <Form> (2,637)
free base

>  <CAS> (2,637)
522-17-8

>  <URL> (2,637)
http://selleckchem.com/products/deguelin.html

$$$$
BAW2881 (NVP-BAW2881).cdx
csChFnd80/02212513432D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,638)
4174

>  <Formula> (2,638)
C22H15F3N4O2

>  <MolWeight> (2,638)
424.3753096

>  <Cat> (2,638)
S8189

>  <Name> (2,638)
BAW2881 (NVP-BAW2881)

>  <Synonyms> (2,638)
N/A

>  <Target> (2,638)
c-RET,Raf,VEGFR

>  <Form> (2,638)
free base

>  <CAS> (2,638)
861875-60-7

>  <URL> (2,638)
http://selleckchem.com/products/baw2881-nvp-baw2881.html

$$$$
Leukadherin-1.cdx
csChFnd80/02212513432D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.4249   16.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4249   15.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6373   14.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8498   15.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8498   16.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6373   17.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125   14.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125   13.2332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798   12.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125   11.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   11.0788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3451   12.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484   12.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   12.8429    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    9.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590    8.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5590    7.4548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    6.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747    6.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284    8.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047    5.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    4.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,639)
4175

>  <Formula> (2,639)
C22H15NO4S2

>  <MolWeight> (2,639)
421.4888

>  <Cat> (2,639)
S8306

>  <Name> (2,639)
Leukadherin-1

>  <Synonyms> (2,639)
N/A

>  <Target> (2,639)
Complement System,Integrin

>  <Form> (2,639)
free base

>  <CAS> (2,639)
344897-95-6

>  <URL> (2,639)
http://selleckchem.com/products/leukadherin-1.html

$$$$
CPI-637.cdx
csChFnd80/02212513432D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.0956    6.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    4.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    6.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    7.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    7.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    6.0608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    8.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    4.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    3.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    2.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578    3.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578    4.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4610    5.1723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8736    6.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0850    7.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889    7.7715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7367    6.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1774    9.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2580    6.7188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  6  0  0  0
 19 24  2  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 10  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,640)
4176

>  <Formula> (2,640)
C22H22N6O

>  <MolWeight> (2,640)
386.44968

>  <Cat> (2,640)
S8190

>  <Name> (2,640)
CPI-637

>  <Synonyms> (2,640)
N/A

>  <Target> (2,640)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (2,640)
free base

>  <CAS> (2,640)
1884712-47-3

>  <URL> (2,640)
http://selleckchem.com/products/cpi-637.html

$$$$
Pamapimod.cdx
csChFnd80/02212513432D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 23 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,641)
4177

>  <Formula> (2,641)
C19H20F2N4O4

>  <MolWeight> (2,641)
406.3833064

>  <Cat> (2,641)
S8125

>  <Name> (2,641)
Pamapimod

>  <Synonyms> (2,641)
R-1503,Ro4402257

>  <Target> (2,641)
p38 MAPK

>  <Form> (2,641)
free base

>  <CAS> (2,641)
449811-01-2

>  <URL> (2,641)
http://selleckchem.com/products/pamapimod-r-1503-ro4402257.html

$$$$
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helenin, helenine, Eupatal

>  <Target> (2,642)
TGF-beta/Smad

>  <Form> (2,642)
free base

>  <CAS> (2,642)
546-43-0

>  <URL> (2,642)
http://selleckchem.com/products/alantolactone.html

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S8382

>  <Name> (2,643)
ML390

>  <Synonyms> (2,643)
N/A

>  <Target> (2,643)
Dehydrogenase

>  <Form> (2,643)
free base

>  <CAS> (2,643)
2029049-79-2

>  <URL> (2,643)
http://selleckchem.com/products/ml390.html

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SKL2001.cdx
csChFnd80/02212513432D

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SKL2001

>  <Synonyms> (2,644)
N/A

>  <Target> (2,644)
Wnt/beta-catenin

>  <Form> (2,644)
free base

>  <CAS> (2,644)
909089-13-0

>  <URL> (2,644)
http://selleckchem.com/products/skl2001.html

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AS101.cdx
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Ossirene

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>  <Target> (2,645)
Immunology & Inflammation related,Interleukins

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Coordination Co

>  <CAS> (2,645)
106566-58-9

>  <URL> (2,645)
http://selleckchem.com/products/as101.html

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VEGFR

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free base

>  <CAS> (2,646)
890128-81-1

>  <URL> (2,646)
http://selleckchem.com/products/bfh772.html

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EZH1/2,Histone Methyltransferase

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1621862-70-1

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Estrogen/progestogen Receptor

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1639042-08-2

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IGF-1R

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1384426-12-3

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HDAC

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537034-17-6

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PARP

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dihydrochloride

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66611-37-8

>  <URL> (2,651)
http://selleckchem.com/products/bgp-15.html

$$$$
ARRY-380 (ONT-380, Irbinitinib).cdx
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>  <Cat> (2,652)
S8362

>  <Name> (2,652)
Tucatinib

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EGFR,HER2

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free base

>  <CAS> (2,652)
937263-43-9

>  <URL> (2,652)
http://selleckchem.com/products/arry-380-ont-380.html

$$$$
GDC-0084.cdx
csChFnd80/02212513432D

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>  <MolWeight> (2,653)
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mTOR,PI3K

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free base

>  <CAS> (2,653)
1382979-44-3

>  <URL> (2,653)
http://selleckchem.com/products/gdc-0084.html

$$$$
MX69.cdx
csChFnd80/02212513432D

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1005264-47-0

>  <URL> (2,654)
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NS-398 (NS398)

>  <Synonyms> (2,655)
N-(2-cyclohexyloxy-4-nitrophenyl)methane sulfonamide

>  <Target> (2,655)
COX

>  <Form> (2,655)
free base

>  <CAS> (2,655)
123653-11-2

>  <URL> (2,655)
http://selleckchem.com/products/ns-398-ns398.html

$$$$
ML-7.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,656)
4199

>  <Formula> (2,656)
C15H18ClIN2O2S

>  <MolWeight> (2,656)
452.73809

>  <Cat> (2,656)
S8388

>  <Name> (2,656)
ML-7 HCl

>  <Synonyms> (2,656)
N/A

>  <Target> (2,656)
MLCK,PKA,PKC

>  <Form> (2,656)
hydrochloride

>  <CAS> (2,656)
110448-33-4

>  <URL> (2,656)
http://selleckchem.com/products/ml-7.html

$$$$
UNC3866.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,657)
4200

>  <Formula> (2,657)
C43H66N6O8

>  <MolWeight> (2,657)
795.01954

>  <Cat> (2,657)
S8359

>  <Name> (2,657)
UNC3866

>  <Synonyms> (2,657)
N/A

>  <Target> (2,657)
Histone Methyltransferase

>  <Form> (2,657)
free base

>  <CAS> (2,657)
1872382-47-2

>  <URL> (2,657)
http://selleckchem.com/products/unc3866.html

$$$$
Etomoxir (Na salt).cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,658)
4201

>  <Formula> (2,658)
C15H18ClNaO4

>  <MolWeight> (2,658)
320.74379

>  <Cat> (2,658)
S8244

>  <Name> (2,658)
Etomoxir sodium salt

>  <Synonyms> (2,658)
(R)-(+)-Etomoxir sodium salt

>  <Target> (2,658)
Apoptosis related,CPT,Transferase

>  <Form> (2,658)
sodium salt

>  <CAS> (2,658)
828934-41-4

>  <URL> (2,658)
http://selleckchem.com/products/etomoxir-na-salt.html

$$$$
CZ415.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,664)
4207

>  <Formula> (2,664)
C33H25F6N3O3

>  <MolWeight> (2,664)
625.5603192

>  <Cat> (2,664)
S8365

>  <Name> (2,664)
Apoptozole

>  <Synonyms> (2,664)
Apoptosis Activator VII

>  <Target> (2,664)
Apoptosis related,HSP (HSP90)

>  <Form> (2,664)
free base

>  <CAS> (2,664)
1054543-47-3

>  <URL> (2,664)
http://selleckchem.com/products/apoptozole.html

$$$$
XMU-MP-1.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,665)
4208

>  <Formula> (2,665)
C17H16N6O3S2

>  <MolWeight> (2,665)
416.47734

>  <Cat> (2,665)
S8334

>  <Name> (2,665)
XMU-MP-1

>  <Synonyms> (2,665)
N/A

>  <Target> (2,665)
MST

>  <Form> (2,665)
free base

>  <CAS> (2,665)
2061980-01-4

>  <URL> (2,665)
http://selleckchem.com/products/xmu-mp-1.html

$$$$
ZINC00881524 (ROCK inhibitor).cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,666)
4211

>  <Formula> (2,666)
C21H20N2O3S

>  <MolWeight> (2,666)
380.4601

>  <Cat> (2,666)
S8448

>  <Name> (2,666)
ZINC00881524 (ROCK inhibitor)

>  <Synonyms> (2,666)
N/A

>  <Target> (2,666)
ROCK

>  <Form> (2,666)
free base

>  <CAS> (2,666)
557782-81-7

>  <URL> (2,666)
http://selleckchem.com/products/zinc00881524-rock-inhibitor.html

$$$$
SRT2183.cdx
csChFnd80/02212513432D

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Sirtuin

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free base

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1001908-89-9

>  <URL> (2,667)
http://selleckchem.com/products/srt2183.html

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UNC0638.cdx
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UNC0638

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Antiviral,G9a/GLP,Histone Methyltransferase

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free base

>  <CAS> (2,668)
1255580-76-7

>  <URL> (2,668)
http://selleckchem.com/products/unc0638.html

$$$$
Monastrol.cdx
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S8439

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Monastrol

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(¡À)-Monastrol

>  <Target> (2,669)
Kinesin

>  <Form> (2,669)
free base

>  <CAS> (2,669)
329689-23-8

>  <URL> (2,669)
http://selleckchem.com/products/monastrol.html

$$$$
Capsazepine.cdx
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Capsazepine

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TRP Channel

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free base

>  <CAS> (2,670)
138977-28-3

>  <URL> (2,670)
http://selleckchem.com/products/capsazepine.html

$$$$
S49076.cdx
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free base

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1265965-22-7

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http://selleckchem.com/products/s49076.html

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GSK583.cdx
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M  END
>  <Mol_ID> (2,672)
4218

>  <Formula> (2,672)
C20H19FN4O2S

>  <MolWeight> (2,672)
398.4538632

>  <Cat> (2,672)
S8261

>  <Name> (2,672)
GSK583

>  <Synonyms> (2,672)
N/A

>  <Target> (2,672)
Interleukins,RIP kinase,TNF-alpha

>  <Form> (2,672)
free base

>  <CAS> (2,672)
1346547-00-9

>  <URL> (2,672)
http://selleckchem.com/products/gsk583.html

$$$$
TAK-063.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,673)
4219

>  <Formula> (2,673)
C23H17FN6O2

>  <MolWeight> (2,673)
428.4184832

>  <Cat> (2,673)
S8459

>  <Name> (2,673)
TAK-063

>  <Synonyms> (2,673)
Balipodect

>  <Target> (2,673)
PDE

>  <Form> (2,673)
free base

>  <CAS> (2,673)
1238697-26-1

>  <URL> (2,673)
http://selleckchem.com/products/tak-063.html

$$$$
1400W.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,674)
4220

>  <Formula> (2,674)
C10H17Cl2N3

>  <MolWeight> (2,674)
250.16808

>  <Cat> (2,674)
S8337

>  <Name> (2,674)
1400W 2HCl

>  <Synonyms> (2,674)
N-(3-(Aminomethyl)benzyl)acetamidine

>  <Target> (2,674)
NOS

>  <Form> (2,674)
dihydrochloride

>  <CAS> (2,674)
214358-33-5

>  <URL> (2,674)
http://selleckchem.com/products/1400w.html

$$$$
ARQ 092.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,675)
4221

>  <Formula> (2,675)
C27H25ClN6

>  <MolWeight> (2,675)
468.9806

>  <Cat> (2,675)
S8339

>  <Name> (2,675)
Miransertib (ARQ 092) HCl

>  <Synonyms> (2,675)
Miransertib

>  <Target> (2,675)
Akt

>  <Form> (2,675)
hydrochloride

>  <CAS> (2,675)
1313883-00-9

>  <URL> (2,675)
http://selleckchem.com/products/arq-092.html

$$$$
KRIBB11.cdx
csChFnd80/02212513432D

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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,676)
4223

>  <Formula> (2,676)
C13H12N6O2

>  <MolWeight> (2,676)
284.27338

>  <Cat> (2,676)
S8402

>  <Name> (2,676)
KRIBB11

>  <Synonyms> (2,676)
N/A

>  <Target> (2,676)
Apoptosis related,HSP (HSP90)

>  <Form> (2,676)
free base

>  <CAS> (2,676)
342639-96-7

>  <URL> (2,676)
http://selleckchem.com/products/kribb11.html

$$$$
Importazole.cdx
csChFnd80/02212513432D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    8.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    9.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085   10.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,677)
4224

>  <Formula> (2,677)
C20H22N4

>  <MolWeight> (2,677)
318.41548

>  <Cat> (2,677)
S8446

>  <Name> (2,677)
Importazole

>  <Synonyms> (2,677)
N/A

>  <Target> (2,677)
Apoptosis related

>  <Form> (2,677)
free base

>  <CAS> (2,677)
662163-81-7

>  <URL> (2,677)
http://selleckchem.com/products/importazole.html

$$$$
RRx-001.cdx
csChFnd80/02212513432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.3356    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356    3.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.3322    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7146    4.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9698    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7290    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290    3.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290    1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8290    1.1298    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,678)
4225

>  <Formula> (2,678)
C5H6BrN3O5

>  <MolWeight> (2,678)
268.02224

>  <Cat> (2,678)
S8405

>  <Name> (2,678)
RRx-001

>  <Synonyms> (2,678)
N/A

>  <Target> (2,678)
Apoptosis related,Dehydrogenase

>  <Form> (2,678)
free base

>  <CAS> (2,678)
925206-65-1

>  <URL> (2,678)
http://selleckchem.com/products/rrx-001.html

$$$$
PNU-74654.cdx
csChFnd80/02212513432D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2109    4.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4279    6.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    7.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6267    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8437    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6448    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6409    8.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,679)
4226

>  <Formula> (2,679)
C19H16N2O3

>  <MolWeight> (2,679)
320.34194

>  <Cat> (2,679)
S8429

>  <Name> (2,679)
PNU-74654

>  <Synonyms> (2,679)
N/A

>  <Target> (2,679)
Wnt/beta-catenin

>  <Form> (2,679)
free base

>  <CAS> (2,679)
113906-27-7

>  <URL> (2,679)
http://selleckchem.com/products/pnu-74654.html

$$$$
S8275-eFT-508.cdx
csChFnd80/02212513432D

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.0956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    3.7956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3144    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6838    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
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 14  7  1  0  0  0  0
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  9 24  2  0  0  0  0
  6 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,680)
4227

>  <Formula> (2,680)
C17H20N6O2

>  <MolWeight> (2,680)
340.3797

>  <Cat> (2,680)
S8275

>  <Name> (2,680)
Tomivosertib (eFT-508)

>  <Synonyms> (2,680)
N/A

>  <Target> (2,680)
eIF,MNK,PD-1/PD-L1

>  <Form> (2,680)
free base

>  <CAS> (2,680)
1849590-01-7

>  <URL> (2,680)
http://selleckchem.com/products/eft-508.html

$$$$
BH3I-1.cdx
csChFnd80/02212513432D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,681)
4229

>  <Formula> (2,681)
C15H14BrNO3S2

>  <MolWeight> (2,681)
400.31056

>  <Cat> (2,681)
S8177

>  <Name> (2,681)
BH3I-1

>  <Synonyms> (2,681)
N/A

>  <Target> (2,681)
Bcl-2

>  <Form> (2,681)
free base

>  <CAS> (2,681)
300817-68-9

>  <URL> (2,681)
http://selleckchem.com/products/bh3i-1.html

$$$$

csChFnd80/02212513432D

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    4.6263    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072    3.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345    5.5644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7505    6.4822    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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1429749-41-6

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C30H42N8O3

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Naquotinib(ASP8273)

>  <Synonyms> (2,685)
N/A

>  <Target> (2,685)
EGFR

>  <Form> (2,685)
free base

>  <CAS> (2,685)
1448232-80-1

>  <URL> (2,685)
http://selleckchem.com/products/naquotinib-asp8273.html

$$$$
LXR-623 (WAY-252623).cdx
csChFnd80/02212513432D

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4234

>  <Formula> (2,686)
C21H12ClF5N2

>  <MolWeight> (2,686)
422.778396

>  <Cat> (2,686)
S8390

>  <Name> (2,686)
LXR-623 (WAY-252623)

>  <Synonyms> (2,686)
N/A

>  <Target> (2,686)
Liver X Receptor

>  <Form> (2,686)
free base

>  <CAS> (2,686)
875787-07-8

>  <URL> (2,686)
http://selleckchem.com/products/lxr-623-way-252623.html

$$$$
ONO-4059 (GS-4059).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,687)
4235

>  <Formula> (2,687)
C25H23ClN6O3

>  <MolWeight> (2,687)
490.94152

>  <Cat> (2,687)
S8166

>  <Name> (2,687)
tirabrutinib(ONO-4059) hydrochloride

>  <Synonyms> (2,687)
GS-4059

>  <Target> (2,687)
BTK

>  <Form> (2,687)
hydrochloride

>  <CAS> (2,687)
1439901-97-9

>  <URL> (2,687)
http://selleckchem.com/products/ono-4059-gs-4059.html

$$$$
Salermide.cdx
csChFnd80/02212513432D

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C26H22N2O2

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>  <Cat> (2,688)
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>  <Name> (2,688)
Salermide

>  <Synonyms> (2,688)
N/A

>  <Target> (2,688)
Sirtuin

>  <Form> (2,688)
free base

>  <CAS> (2,688)
1105698-15-4

>  <URL> (2,688)
http://selleckchem.com/products/salermide.html

$$$$
S8291 Atractylenolide I.cdx
csChFnd80/02212513432D

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C15H18O2

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>  <Cat> (2,689)
S8291

>  <Name> (2,689)
Atractylenolide I

>  <Synonyms> (2,689)
N/A

>  <Target> (2,689)
Immunology & Inflammation related

>  <Form> (2,689)
free base

>  <CAS> (2,689)
73069-13-3

>  <URL> (2,689)
http://selleckchem.com/products/atractylenolide-i.html

$$$$
ABBV-075 (Mivebresib).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,690)
4238

>  <Formula> (2,690)
C22H19F2N3O4S

>  <MolWeight> (2,690)
459.4657664

>  <Cat> (2,690)
S8400

>  <Name> (2,690)
Mivebresib (ABBV-075)

>  <Synonyms> (2,690)
N/A

>  <Target> (2,690)
Apoptosis related,Epigenetic Reader Domain

>  <Form> (2,690)
free base

>  <CAS> (2,690)
1445993-26-9

>  <URL> (2,690)
http://selleckchem.com/products/mivebresib-abbv-075.html

$$$$
Citarinostat (ACY-241).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,691)
4239

>  <Formula> (2,691)
C24H26ClN5O3

>  <MolWeight> (2,691)
467.94794

>  <Cat> (2,691)
S8464

>  <Name> (2,691)
Citarinostat (ACY-241)

>  <Synonyms> (2,691)
HDAC-IN-2

>  <Target> (2,691)
HDAC

>  <Form> (2,691)
free base

>  <CAS> (2,691)
1316215-12-9

>  <URL> (2,691)
http://selleckchem.com/products/citarinostat-acy-241.html

$$$$
E7449.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,692)
4242

>  <Formula> (2,692)
C18H15N5O

>  <MolWeight> (2,692)
317.3446

>  <Cat> (2,692)
S8419

>  <Name> (2,692)
Stenoparib (E7449)

>  <Synonyms> (2,692)
2X-121, MGI25036

>  <Target> (2,692)
PARP

>  <Form> (2,692)
free base

>  <CAS> (2,692)
1140964-99-3

>  <URL> (2,692)
http://selleckchem.com/products/e7449.html

$$$$
SUN11602.cdx
csChFnd80/02212513432D

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1290541-46-6

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>  <Formula> (2,697)
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S8493

>  <Name> (2,697)
PD-166866 (PD166866)

>  <Synonyms> (2,697)
N/A

>  <Target> (2,697)
FGFR

>  <Form> (2,697)
free base

>  <CAS> (2,697)
192705-79-6

>  <URL> (2,697)
http://selleckchem.com/products/pd-166866.html

$$$$
10074-G5.cdx
csChFnd80/02212513432D

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C18H12N4O3

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>  <Cat> (2,698)
S8426

>  <Name> (2,698)
10074-G5

>  <Synonyms> (2,698)
N/A

>  <Target> (2,698)
Myc

>  <Form> (2,698)
free base

>  <CAS> (2,698)
413611-93-5

>  <URL> (2,698)
http://selleckchem.com/products/10074-g5.html

$$$$
BLU-554.cdx
csChFnd80/02212513432D

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>  <Formula> (2,699)
C24H24Cl2N4O4

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S8503

>  <Name> (2,699)
Fisogatinib (BLU-554)

>  <Synonyms> (2,699)
N/A

>  <Target> (2,699)
FGFR

>  <Form> (2,699)
free base

>  <CAS> (2,699)
1707289-21-1

>  <URL> (2,699)
http://selleckchem.com/products/blu-554.html

$$$$
LF3.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,700)
4251

>  <Formula> (2,700)
C20H24N4O2S2

>  <MolWeight> (2,700)
416.56016

>  <Cat> (2,700)
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>  <Name> (2,700)
LF3

>  <Synonyms> (2,700)
N/A

>  <Target> (2,700)
Wnt/beta-catenin

>  <Form> (2,700)
free base

>  <CAS> (2,700)
664969-54-4

>  <URL> (2,700)
http://selleckchem.com/products/lf3.html

$$$$
NMS-P118.cdx
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>  <Name> (2,701)
NMS-P118

>  <Synonyms> (2,701)
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>  <Target> (2,701)
PARP

>  <Form> (2,701)
free base

>  <CAS> (2,701)
1262417-51-5

>  <URL> (2,701)
http://selleckchem.com/products/nms-p118.html

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Troglitazone (CS-045).cdx
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>  <Formula> (2,702)
C24H27NO5S

>  <MolWeight> (2,702)
441.53988

>  <Cat> (2,702)
S8432

>  <Name> (2,702)
Troglitazone (CS-045)

>  <Synonyms> (2,702)
Rezulin, Romglizone, Prelay, Romozin

>  <Target> (2,702)
Apoptosis related,Autophagy,Ferroptosis,PPAR

>  <Form> (2,702)
free base

>  <CAS> (2,702)
97322-87-7

>  <URL> (2,702)
http://selleckchem.com/products/troglitazone-cs-045.html

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GSK6853.cdx
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C22H27N5O3

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409.48148

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GSK6853

>  <Synonyms> (2,703)
N/A

>  <Target> (2,703)
Epigenetic Reader Domain

>  <Form> (2,703)
free base

>  <CAS> (2,703)
1910124-24-1

>  <URL> (2,703)
http://selleckchem.com/products/gsk6853.html

$$$$
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csChFnd80/02212513432D

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GSK180736A (GSK180736)

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N/A

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GRK

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free base

>  <CAS> (2,704)
817194-38-0

>  <URL> (2,704)
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>  <Name> (2,705)
GSK2256098

>  <Synonyms> (2,705)
GTPL7939

>  <Target> (2,705)
Apoptosis related,FAK

>  <Form> (2,705)
free base

>  <CAS> (2,705)
1224887-10-8

>  <URL> (2,705)
http://selleckchem.com/products/gsk2256098.html

$$$$
SRT3025.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,706)
4257

>  <Formula> (2,706)
C31H32ClN5O2S2

>  <MolWeight> (2,706)
606.20108

>  <Cat> (2,706)
S8481

>  <Name> (2,706)
SRT3025 HCl

>  <Synonyms> (2,706)
N/A

>  <Target> (2,706)
Sirtuin

>  <Form> (2,706)
hydrochloride

>  <CAS> (2,706)
2070015-26-6

>  <URL> (2,706)
http://selleckchem.com/products/srt3025.html

$$$$
EED226.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,707)
4258

>  <Formula> (2,707)
C17H15N5O3S

>  <MolWeight> (2,707)
369.3977

>  <Cat> (2,707)
S8496

>  <Name> (2,707)
EED226

>  <Synonyms> (2,707)
N/A

>  <Target> (2,707)
Epigenetic Reader Domain,Histone Methyltransferase

>  <Form> (2,707)
free base

>  <CAS> (2,707)
2083627-02-3

>  <URL> (2,707)
http://selleckchem.com/products/eed226.html

$$$$
BIX01294 3HCl.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,708)
4259

>  <Formula> (2,708)
C28H41Cl3N6O2

>  <MolWeight> (2,708)
600.02314

>  <Cat> (2,708)
S8006

>  <Name> (2,708)
BIX 01294

>  <Synonyms> (2,708)
N/A

>  <Target> (2,708)
Autophagy,G9a/GLP,Histone Methyltransferase,NSD

>  <Form> (2,708)
trihydrochloride

>  <CAS> (2,708)
1392399-03-9

>  <URL> (2,708)
http://selleckchem.com/products/bix-01294.html

$$$$
Cl-amidine.cdx
csChFnd80/02212513432D

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4261

>  <Formula> (2,709)
C16H20ClF3N4O4

>  <MolWeight> (2,709)
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>  <Cat> (2,709)
S8141

>  <Name> (2,709)
Cl-amidine

>  <Synonyms> (2,709)
N/A

>  <Target> (2,709)
Apoptosis related,Immunology & Inflammation related,PAD

>  <Form> (2,709)
trifluoroacetate

>  <CAS> (2,709)
1043444-18-3

>  <URL> (2,709)
http://selleckchem.com/products/cl-amidine.html

$$$$
YU238259.cdx
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4262

>  <Formula> (2,710)
C22H22ClN3O4S

>  <MolWeight> (2,710)
459.94578

>  <Cat> (2,710)
S8379

>  <Name> (2,710)
YU238259

>  <Synonyms> (2,710)
N/A

>  <Target> (2,710)
DNA-PK

>  <Form> (2,710)
free base

>  <CAS> (2,710)
1943733-16-1

>  <URL> (2,710)
http://selleckchem.com/products/yu238259.html

$$$$
VLX1570.cdx
csChFnd80/02212513432D

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4264

>  <Formula> (2,711)
C23H17F2N3O6

>  <MolWeight> (2,711)
469.3943864

>  <Cat> (2,711)
S8288

>  <Name> (2,711)
VLX1570

>  <Synonyms> (2,711)
N/A

>  <Target> (2,711)
DUB

>  <Form> (2,711)
free base

>  <CAS> (2,711)
1431280-51-1

>  <URL> (2,711)
http://selleckchem.com/products/vlx1570.html

$$$$
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>  <Name> (2,712)
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>  <Synonyms> (2,712)
ONO-7706£¬ATG-016

>  <Target> (2,712)
CRM1

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1642300-52-4

>  <URL> (2,712)
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>  <Mol_ID> (2,713)
4266

>  <Formula> (2,713)
C29H34Cl2F6N8O12

>  <MolWeight> (2,713)
871.5230792

>  <Cat> (2,713)
S8539

>  <Name> (2,713)
TAS-102

>  <Synonyms> (2,713)
Trifluridine-Tipiracil Hydrochloride Mixture

>  <Target> (2,713)
DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (2,713)
hydrochloride

>  <CAS> (2,713)
733030-01-8

>  <URL> (2,713)
http://selleckchem.com/products/tas-102.html

$$$$
ARS-853.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,714)
4267

>  <Formula> (2,714)
C22H29ClN4O3

>  <MolWeight> (2,714)
432.94366

>  <Cat> (2,714)
S8156

>  <Name> (2,714)
ARS-853 (ARS853)

>  <Synonyms> (2,714)
N/A

>  <Target> (2,714)
Apoptosis related,Ras

>  <Form> (2,714)
free base

>  <CAS> (2,714)
1629268-00-3

>  <URL> (2,714)
http://selleckchem.com/products/ars-853.html

$$$$
CRT0066101.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,715)
4268

>  <Formula> (2,715)
C18H24Cl2N6O

>  <MolWeight> (2,715)
411.32876

>  <Cat> (2,715)
S8366

>  <Name> (2,715)
CRT0066101 dihydrochloride

>  <Synonyms> (2,715)
CRT0066101 2HCl

>  <Target> (2,715)
PKD

>  <Form> (2,715)
dihydrochloride

>  <CAS> (2,715)
1883545-60-5

>  <URL> (2,715)
https://www.selleckchem.com/products/crt0066101-dihydrochloride.html

$$$$
LTURM34.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,716)
4269

>  <Formula> (2,716)
C24H18N2O3S

>  <MolWeight> (2,716)
414.47632

>  <Cat> (2,716)
S8427

>  <Name> (2,716)
LTURM34

>  <Synonyms> (2,716)
N/A

>  <Target> (2,716)
DNA-PK

>  <Form> (2,716)
free base

>  <CAS> (2,716)
1879887-96-3

>  <URL> (2,716)
http://selleckchem.com/products/lturm34.html

$$$$
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csChFnd80/02212513432D

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>  <Name> (2,717)
Verubecestat (MK-8931)

>  <Synonyms> (2,717)
N/A

>  <Target> (2,717)
BACE

>  <Form> (2,717)
free base

>  <CAS> (2,717)
1286770-55-5

>  <URL> (2,717)
http://selleckchem.com/products/verubecestat.html

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csChFnd80/02212513432D

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4271

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>  <Name> (2,718)
AD80

>  <Synonyms> (2,718)
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>  <Target> (2,718)
c-RET,S6 Kinase,Src

>  <Form> (2,718)
free base

>  <CAS> (2,718)
1384071-99-1

>  <URL> (2,718)
http://selleckchem.com/products/ad80.html

$$$$
SGC2085.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,719)
4272

>  <Formula> (2,719)
C19H24N2O2

>  <MolWeight> (2,719)
312.40606

>  <Cat> (2,719)
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>  <Name> (2,719)
SGC2085

>  <Synonyms> (2,719)
N/A

>  <Target> (2,719)
Histone Methyltransferase,PRMT

>  <Form> (2,719)
free base

>  <CAS> (2,719)
1821908-48-8

>  <URL> (2,719)
http://selleckchem.com/products/sgc2085.html

$$$$
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csChFnd80/02212513432D

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>  <Name> (2,720)
RXDX-106 (CEP-40783)

>  <Synonyms> (2,720)
N/A

>  <Target> (2,720)
Axl,c-Met,Mertk,Tyro3

>  <Form> (2,720)
free base

>  <CAS> (2,720)
1437321-24-8

>  <URL> (2,720)
http://selleckchem.com/products/rxdx-106-cep-40783.html

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GDC-0326.cdx
csChFnd80/02212513432D

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>  <Cat> (2,724)
S8573

>  <Name> (2,724)
Sitravatinib (MGCD516)

>  <Synonyms> (2,724)
MG-516

>  <Target> (2,724)
Axl,c-Kit,Ephrin receptor,Trk receptor,VEGFR

>  <Form> (2,724)
free base

>  <CAS> (2,724)
1123837-84-2

>  <URL> (2,724)
http://selleckchem.com/products/sitravatinib-mgcd516.html

$$$$
Tirofiban Hydrochloride.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,725)
4281

>  <Formula> (2,725)
C22H39ClN2O6S

>  <MolWeight> (2,725)
495.07286

>  <Cat> (2,725)
S8594

>  <Name> (2,725)
Tirofiban Hydrochloride

>  <Synonyms> (2,725)
MK-383 Hydrochloride

>  <Target> (2,725)
Integrin

>  <Form> (2,725)
hydrochloride hydrate

>  <CAS> (2,725)
150915-40-5

>  <URL> (2,725)
http://selleckchem.com/products/tirofiban-hydrochlorid.html

$$$$
3BDO.cdx
csChFnd80/02212513432D

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  7  8  2  0  0  0  0
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M  END
>  <Mol_ID> (2,726)
4282

>  <Formula> (2,726)
C18H17NO5

>  <MolWeight> (2,726)
327.33128

>  <Cat> (2,726)
S8317

>  <Name> (2,726)
3BDO

>  <Synonyms> (2,726)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (2,726)
Apoptosis related,Autophagy,FKBP,mTOR

>  <Form> (2,726)
free base

>  <CAS> (2,726)
890405-51-3

>  <URL> (2,726)
http://selleckchem.com/products/3bdo.html

$$$$
TPX-0005.cdx
csChFnd80/02212513432D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,727)
4284

>  <Formula> (2,727)
C18H18FN5O2

>  <MolWeight> (2,727)
355.3662232

>  <Cat> (2,727)
S8583

>  <Name> (2,727)
Repotrectinib (TPX-0005)

>  <Synonyms> (2,727)
N/A

>  <Target> (2,727)
ALK,ROS1,Src,Trk receptor

>  <Form> (2,727)
free base

>  <CAS> (2,727)
1802220-02-5

>  <URL> (2,727)
http://selleckchem.com/products/tpx-0005.html

$$$$
Amcasertib (BBI503).cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,728)
4286

>  <Formula> (2,728)
C31H33N5O2S

>  <MolWeight> (2,728)
539.69102

>  <Cat> (2,728)
S8572

>  <Name> (2,728)
Amcasertib (BBI503)

>  <Synonyms> (2,728)
N/A

>  <Target> (2,728)
Stemness kinase

>  <Form> (2,728)
free base

>  <CAS> (2,728)
1129403-56-0

>  <URL> (2,728)
http://selleckchem.com/products/amcasertib-bbi503.html

$$$$
SF2523.cdx
csChFnd80/02212513432D

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>  <Formula> (2,729)
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>  <Cat> (2,729)
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>  <Target> (2,729)
DNA-PK,Epigenetic Reader Domain,mTOR,PI3K

>  <Form> (2,729)
free base

>  <CAS> (2,729)
1174428-47-7

>  <URL> (2,729)
http://selleckchem.com/products/sf2523.html

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>  <Mol_ID> (2,730)
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>  <Formula> (2,730)
C30H24N8O2

>  <MolWeight> (2,730)
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>  <Cat> (2,730)
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>  <Name> (2,730)
Eganelisib (IPI-549)

>  <Synonyms> (2,730)
N/A

>  <Target> (2,730)
PI3K

>  <Form> (2,730)
free base

>  <CAS> (2,730)
1693758-51-8

>  <URL> (2,730)
http://selleckchem.com/products/ipi-549.html

$$$$
LM-5005.cdx
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>  <Name> (2,731)
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>  <Synonyms> (2,731)
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>  <Target> (2,731)
HSP (HSP90)

>  <Form> (2,731)
free base

>  <CAS> (2,731)
867164-40-7

>  <URL> (2,731)
http://selleckchem.com/products/trc051384.html

$$$$
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 10  1  0  0  0  0
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 28 24  1  0  0  0  0
 26 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,732)
4292

>  <Formula> (2,732)
C23H26Cl5N5

>  <MolWeight> (2,732)
549.75104

>  <Cat> (2,732)
S8369

>  <Name> (2,732)
Lys05

>  <Synonyms> (2,732)
N/A

>  <Target> (2,732)
Autophagy

>  <Form> (2,732)
Trihydrochloride

>  <CAS> (2,732)
1391426-24-6

>  <URL> (2,732)
http://selleckchem.com/products/lys05.html

$$$$
FX1.cdx
csChFnd80/02212513432D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 17  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,733)
4294

>  <Formula> (2,733)
C14H9ClN2O4S2

>  <MolWeight> (2,733)
368.81526

>  <Cat> (2,733)
S8591

>  <Name> (2,733)
FX1

>  <Synonyms> (2,733)
N/A

>  <Target> (2,733)
Apoptosis related,Bcl-6

>  <Form> (2,733)
free base

>  <CAS> (2,733)
1426138-42-2

>  <URL> (2,733)
http://selleckchem.com/products/fx1.html

$$$$
Tofogliflozin(CSG 452).cdx
csChFnd80/02212513432D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.9355    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6041    6.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9102    3.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  9  8  1  6  0  0  0
  9  2  1  1  0  0  0
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 14  9  1  0  0  0  0
 11 15  1  1  0  0  0
 15 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 18  1  1  0  0  0
 14 19  1  6  0  0  0
  4 20  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,734)
4295

>  <Formula> (2,734)
C22H28O7

>  <MolWeight> (2,734)
404.45352

>  <Cat> (2,734)
S8558

>  <Name> (2,734)
Tofogliflozin(CSG 452)

>  <Synonyms> (2,734)
N/A

>  <Target> (2,734)
SGLT

>  <Form> (2,734)
hydrate

>  <CAS> (2,734)
1201913-82-7

>  <URL> (2,734)
http://selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
GSK'872 (GSK2399872A).cdx
csChFnd80/02212513432D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
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 25 26  1  0  0  0  0
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M  END
>  <Mol_ID> (2,735)
4296

>  <Formula> (2,735)
C19H17N3O2S2

>  <MolWeight> (2,735)
383.48718

>  <Cat> (2,735)
S8465

>  <Name> (2,735)
GSK'872 (GSK2399872A)

>  <Synonyms> (2,735)
N/A

>  <Target> (2,735)
RIP kinase

>  <Form> (2,735)
free base

>  <CAS> (2,735)
1346546-69-7

>  <URL> (2,735)
http://selleckchem.com/products/GSK872-GSK2399872A.html

$$$$
TAK-117 (INK-1117,MLN-1117 ).cdx
csChFnd80/02212513432D

 27 31  0  0  0  0  0  0  0  0999 V2000
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    3.7179    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5096    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0450    4.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9368    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  2  2  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
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 23 10  1  0  0  0  0
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 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,736)
4297

>  <Formula> (2,736)
C19H17N5O3

>  <MolWeight> (2,736)
363.36998

>  <Cat> (2,736)
S8581

>  <Name> (2,736)
Serabelisib (TAK-117)

>  <Synonyms> (2,736)
INK-1117, MLN-1117

>  <Target> (2,736)
PI3K

>  <Form> (2,736)
free base

>  <CAS> (2,736)
1268454-23-4

>  <URL> (2,736)
http://selleckchem.com/products/tak-117-ink-1117-mln-1117.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/02212513432D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,737)
4299

>  <Formula> (2,737)
C2HCl2NaO2

>  <MolWeight> (2,737)
150.92391

>  <Cat> (2,737)
S8615

>  <Name> (2,737)
Sodium dichloroacetate (DCA)

>  <Synonyms> (2,737)
Dichloroacetic acid, bichloroacetic acid, BCA

>  <Target> (2,737)
Apoptosis related,Dehydrogenase,NKCC,ROS

>  <Form> (2,737)
sodium salt

>  <CAS> (2,737)
2156-56-1

>  <URL> (2,737)
http://selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
TSR-011 (Belizatinib).cdx
csChFnd80/02212513432D

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4300

>  <Formula> (2,738)
C33H44FN5O3

>  <MolWeight> (2,738)
577.7325632

>  <Cat> (2,738)
S8511

>  <Name> (2,738)
Belizatinib (TSR-011)

>  <Synonyms> (2,738)
N/A

>  <Target> (2,738)
ALK,Trk receptor

>  <Form> (2,738)
free base

>  <CAS> (2,738)
1357920-84-3

>  <URL> (2,738)
http://selleckchem.com/products/tsr-011-belizatinib.html

$$$$
HJC0152.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,739)
4301

>  <Formula> (2,739)
C15H14Cl3N3O4

>  <MolWeight> (2,739)
406.64836

>  <Cat> (2,739)
S8561

>  <Name> (2,739)
HJC0152

>  <Synonyms> (2,739)
N/A

>  <Target> (2,739)
STAT

>  <Form> (2,739)
hydrochloride

>  <CAS> (2,739)
1420290-99-8

>  <URL> (2,739)
http://selleckchem.com/products/hjc0152.html

$$$$
Autophinib.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,740)
4302

>  <Formula> (2,740)
C14H11ClN6O3

>  <MolWeight> (2,740)
346.72854

>  <Cat> (2,740)
S8596

>  <Name> (2,740)
Autophinib

>  <Synonyms> (2,740)
N/A

>  <Target> (2,740)
Autophagy,PI3K

>  <Form> (2,740)
free base

>  <CAS> (2,740)
1644443-47-9

>  <URL> (2,740)
http://selleckchem.com/products/autophinib.html

$$$$
LW 6.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,741)
4304

>  <Formula> (2,741)
C26H29NO5

>  <MolWeight> (2,741)
435.51216

>  <Cat> (2,741)
S8441

>  <Name> (2,741)
LW 6

>  <Synonyms> (2,741)
CAY10585, AC1-001

>  <Target> (2,741)
HIF

>  <Form> (2,741)
free base

>  <CAS> (2,741)
934593-90-5

>  <URL> (2,741)
http://selleckchem.com/products/lw-6.html

$$$$
PRN1371.cdx
csChFnd80/02212513432D

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CSF-1R,FGFR

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free base

>  <CAS> (2,742)
1802929-43-6

>  <URL> (2,742)
http://selleckchem.com/products/prn1371.html

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>  <Name> (2,743)
Vorasidenib (AG-881)

>  <Synonyms> (2,743)
N/A

>  <Target> (2,743)
Dehydrogenase

>  <Form> (2,743)
free base

>  <CAS> (2,743)
1644545-52-7

>  <URL> (2,743)
http://selleckchem.com/products/ag-881.html

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N/A

>  <Target> (2,744)
LRRK2

>  <Form> (2,744)
Free Base

>  <CAS> (2,744)
1191911-26-8

>  <URL> (2,744)
http://www.selleck.cn/products/czc-25146.html

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862896-30-8

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Dehydrogenase

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free base

>  <CAS> (2,746)
1916571-90-8

>  <URL> (2,746)
http://selleckchem.com/products/nct-503.html

$$$$
Tucidinostat (Chidamide).cdx
csChFnd80/02212513432D

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C22H19FN4O2

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Tucidinostat (Chidamide)

>  <Synonyms> (2,747)
HBI-8000, CS-055

>  <Target> (2,747)
HDAC

>  <Form> (2,747)
free base

>  <CAS> (2,747)
1616493-44-7

>  <URL> (2,747)
http://selleckchem.com/products/tucidinostat-chidamide.html

$$$$
3-TYP.cdx
csChFnd80/02212513432D

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4313

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C7H6N4

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S8628

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3-TYP

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3-(1H-1,2,3-triazol-4-yl) pyridine

>  <Target> (2,748)
Sirtuin

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free base

>  <CAS> (2,748)
120241-79-4

>  <URL> (2,748)
http://selleckchem.com/products/3-typ.html

$$$$
PF-06726304.cdx
csChFnd80/02212513432D

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PF-6726304

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EZH1/2,Histone Methyltransferase

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free base

>  <CAS> (2,749)
1616287-82-1

>  <URL> (2,749)
http://selleckchem.com/products/pf-06726304.html

$$$$
R-IMPP.cdx
csChFnd80/02212513432D

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R-IMPP

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N/A

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PCSK9

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2133832-83-2

>  <URL> (2,750)
http://selleckchem.com/products/r-impp.html

$$$$
Chk2 Inhibitor II (BML-277).cdx
csChFnd80/02212513432D

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4316

>  <Formula> (2,751)
C20H14ClN3O2

>  <MolWeight> (2,751)
363.79706

>  <Cat> (2,751)
S8632

>  <Name> (2,751)
Chk2 Inhibitor II (BML-277)

>  <Synonyms> (2,751)
N/A

>  <Target> (2,751)
Apoptosis related,Chk

>  <Form> (2,751)
free base

>  <CAS> (2,751)
516480-79-8

>  <URL> (2,751)
http://selleckchem.com/products/chk2-inhibitor-2-bml-277.html

$$$$
LY3214996.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,752)
4317

>  <Formula> (2,752)
C22H27N7O2S

>  <MolWeight> (2,752)
453.56048

>  <Cat> (2,752)
S8534

>  <Name> (2,752)
Temuterkib (LY3214996)

>  <Synonyms> (2,752)
N/A

>  <Target> (2,752)
ERK

>  <Form> (2,752)
free base

>  <CAS> (2,752)
1951483-29-6

>  <URL> (2,752)
http://selleckchem.com/products/ly3214996.html

$$$$
CPI-444.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,753)
4318

>  <Formula> (2,753)
C16H12FN5O

>  <MolWeight> (2,753)
309.2977832

>  <Cat> (2,753)
S8575

>  <Name> (2,753)
A2AR antagonist 1

>  <Synonyms> (2,753)
N/A

>  <Target> (2,753)
Adenosine Receptor

>  <Form> (2,753)
free base

>  <CAS> (2,753)
443103-97-7

>  <URL> (2,753)
http://selleckchem.com/products/a2ar-antagonist-1.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,754)
4319

>  <Formula> (2,754)
C20H18N4O2S2

>  <MolWeight> (2,754)
410.51252

>  <Cat> (2,754)
S8588

>  <Name> (2,754)
ACSS2 inhibitor

>  <Synonyms> (2,754)
N/A

>  <Target> (2,754)
ACSS2,RSV

>  <Form> (2,754)
free base

>  <CAS> (2,754)
508186-14-9

>  <URL> (2,754)
http://selleckchem.com/products/acss2-inhibitor.html

$$$$
PF-06409577.cdx
csChFnd80/02212513432D

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AMPK

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free base

>  <CAS> (2,755)
1467057-23-3

>  <URL> (2,755)
http://selleckchem.com/products/pf-06409577.html

$$$$
CCG-203971.cdx
csChFnd80/02212513432D

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C23H21ClN2O3

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CCG-203971

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N/A

>  <Target> (2,756)
Rho

>  <Form> (2,756)
free base

>  <CAS> (2,756)
1443437-74-8

>  <URL> (2,756)
http://selleckchem.com/products/ccg-203971.html

$$$$
Reparixin(Repertaxin).cdx
csChFnd80/02212513432D

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4322

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C14H21NO3S

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283.38644

>  <Cat> (2,757)
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Reparixin (Repertaxin)

>  <Synonyms> (2,757)
DF 1681Y

>  <Target> (2,757)
CXCR

>  <Form> (2,757)
free base

>  <CAS> (2,757)
266359-83-5

>  <URL> (2,757)
http://selleckchem.com/products/reparixin-repertaxin.html

$$$$
PKM2 inhibitor(compound 3k).cdx
csChFnd80/02212513432D

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4323

>  <Formula> (2,758)
C18H19NO2S2

>  <MolWeight> (2,758)
345.47896

>  <Cat> (2,758)
S8616

>  <Name> (2,758)
PKM2 inhibitor(compound 3k)

>  <Synonyms> (2,758)
PKM2-IN-1

>  <Target> (2,758)
PKM

>  <Form> (2,758)
free base

>  <CAS> (2,758)
94164-88-2

>  <URL> (2,758)
http://selleckchem.com/products/pkm2-inhibitor-compound-3k.html

$$$$
MKC-3946.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,759)
4324

>  <Formula> (2,759)
C21H20N2O3S

>  <MolWeight> (2,759)
380.4601

>  <Cat> (2,759)
S8286

>  <Name> (2,759)
MKC-3946

>  <Synonyms> (2,759)
N/A

>  <Target> (2,759)
IRE1

>  <Form> (2,759)
free base

>  <CAS> (2,759)
1093119-54-0

>  <URL> (2,759)
http://selleckchem.com/products/mkc-3946.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,760)
4325

>  <Formula> (2,760)
C12H8ClI

>  <MolWeight> (2,760)
314.54939

>  <Cat> (2,760)
S8639

>  <Name> (2,760)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (2,760)
N/A

>  <Target> (2,760)
NADPH-oxidase,NOS,ROS,TRP Channel

>  <Form> (2,760)
chloride

>  <CAS> (2,760)
4673-26-1

>  <URL> (2,760)
http://selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
LYN-1604.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,761)
4326

>  <Formula> (2,761)
C33H45Cl4N3O2

>  <MolWeight> (2,761)
657.5413

>  <Cat> (2,761)
S8597

>  <Name> (2,761)
LYN-1604

>  <Synonyms> (2,761)
N/A

>  <Target> (2,761)
Autophagy,ULK

>  <Form> (2,761)
dihydrochloride

>  <CAS> (2,761)
2088939-99-3

>  <URL> (2,761)
http://selleckchem.com/products/lyn-1604.html

$$$$
GNF-6231.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,762)
4327

>  <Formula> (2,762)
C24H25FN6O2

>  <MolWeight> (2,762)
448.4927032

>  <Cat> (2,762)
S8644

>  <Name> (2,762)
GNF-6231

>  <Synonyms> (2,762)
N/A

>  <Target> (2,762)
PORCN

>  <Form> (2,762)
free base

>  <CAS> (2,762)
1243245-18-2

>  <URL> (2,762)
http://selleckchem.com/products/gnf-6231.html

$$$$
ACY-738.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,763)
4328

>  <Formula> (2,763)
C14H14N4O2

>  <MolWeight> (2,763)
270.28656

>  <Cat> (2,763)
S8648

>  <Name> (2,763)
ACY-738

>  <Synonyms> (2,763)
N/A

>  <Target> (2,763)
HDAC

>  <Form> (2,763)
free base

>  <CAS> (2,763)
1375465-91-0

>  <URL> (2,763)
http://selleckchem.com/products/acy-738.html

$$$$
EAD1.cdx
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Autophagy

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2320427-95-8

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p53

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free base

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1039455-84-9

>  <URL> (2,765)
http://selleckchem.com/products/coti-2.html

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IL Receptor,IRAK,TLR

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free base

>  <CAS> (2,766)
1801343-74-7

>  <URL> (2,766)
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PF-06840003

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IDO/TDO

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free base

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198474-05-4

>  <URL> (2,767)
http://selleckchem.com/products/pf-06840003.html

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C24H32N6O3

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Histone Methyltransferase,PRMT

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csChFnd80/02212513432D

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432001-19-9

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>  <Mol_ID> (2,773)
4339

>  <Formula> (2,773)
C29H34Cl2N8O4

>  <MolWeight> (2,773)
629.53746

>  <Cat> (2,773)
S8675

>  <Name> (2,773)
H3B-6527

>  <Synonyms> (2,773)
N/A

>  <Target> (2,773)
FGFR

>  <Form> (2,773)
free base

>  <CAS> (2,773)
1702259-66-2

>  <URL> (2,773)
http://selleckchem.com/products/h3b-6527.html

$$$$
Takinib.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,774)
4340

>  <Formula> (2,774)
C18H18N4O2

>  <MolWeight> (2,774)
322.36112

>  <Cat> (2,774)
S8663

>  <Name> (2,774)
Takinib (EDHS-206)

>  <Synonyms> (2,774)
EDHS-206

>  <Target> (2,774)
Apoptosis related,IRAK,TAK1

>  <Form> (2,774)
free base

>  <CAS> (2,774)
1111556-37-6

>  <URL> (2,774)
http://selleckchem.com/products/takinib.html

$$$$
CA3.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,775)
4341

>  <Formula> (2,775)
C23H27N3O5S2

>  <MolWeight> (2,775)
489.60758

>  <Cat> (2,775)
S8661

>  <Name> (2,775)
CA3 (CIL56)

>  <Synonyms> (2,775)
N/A

>  <Target> (2,775)
Ferroptosis,ROS,TEAD,YAP

>  <Form> (2,775)
free base

>  <CAS> (2,775)
300802-28-2

>  <URL> (2,775)
http://selleckchem.com/products/ca3.html

$$$$
PTC-028.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,776)
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>  <Formula> (2,776)
C19H12F5N5

>  <MolWeight> (2,776)
405.324096

>  <Cat> (2,776)
S8662

>  <Name> (2,776)
PTC-028

>  <Synonyms> (2,776)
N/A

>  <Target> (2,776)
BMI-1

>  <Form> (2,776)
free base

>  <CAS> (2,776)
1782970-28-8

>  <URL> (2,776)
http://selleckchem.com/products/ptc-028.html

$$$$
IDO inhibitor 1.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,777)
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>  <Formula> (2,777)
C29H35N7O

>  <MolWeight> (2,777)
497.6345

>  <Cat> (2,777)
S8557

>  <Name> (2,777)
IDO inhibitor 1

>  <Synonyms> (2,777)
N/A

>  <Target> (2,777)
IDO/TDO

>  <Form> (2,777)
free base

>  <CAS> (2,777)
1668565-74-9

>  <URL> (2,777)
http://selleckchem.com/products/ido-inhibitor-1.html

$$$$
LLY-283.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,778)
4344

>  <Formula> (2,778)
C17H18N4O4

>  <MolWeight> (2,778)
342.34922

>  <Cat> (2,778)
S8479

>  <Name> (2,778)
LLY-284

>  <Synonyms> (2,778)
N/A

>  <Target> (2,778)
PRMT

>  <Form> (2,778)
free base

>  <CAS> (2,778)
2226515-75-7

>  <URL> (2,778)
https://www.selleckchem.com/products/lly-284.html

$$$$
ML204.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,779)
4346

>  <Formula> (2,779)
C15H18N2

>  <MolWeight> (2,779)
226.31682

>  <Cat> (2,779)
S8691

>  <Name> (2,779)
ML204

>  <Synonyms> (2,779)
N/A

>  <Target> (2,779)
TRP Channel

>  <Form> (2,779)
free base

>  <CAS> (2,779)
5465-86-1

>  <URL> (2,779)
http://selleckchem.com/products/ml204.html

$$$$
JQ-EZ-05 (JQEZ5).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,780)
4348

>  <Formula> (2,780)
C30H38N8O2

>  <MolWeight> (2,780)
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>  <Cat> (2,780)
S8607

>  <Name> (2,780)
JQ-EZ-05 (JQEZ5)

>  <Synonyms> (2,780)
N/A

>  <Target> (2,780)
EZH1/2,Histone Methyltransferase

>  <Form> (2,780)
free base

>  <CAS> (2,780)
1913252-04-6

>  <URL> (2,780)
http://selleckchem.com/products/jq-ez-05-jqez5.html

$$$$
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 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,781)
4349

>  <Formula> (2,781)
C15H10O5

>  <MolWeight> (2,781)
270.2369

>  <Cat> (2,781)
S8696

>  <Name> (2,781)
2-D08

>  <Synonyms> (2,781)
2',3',4'-trihydroxy flavone

>  <Target> (2,781)
SUMO

>  <Form> (2,781)
free base

>  <CAS> (2,781)
144707-18-6

>  <URL> (2,781)
http://selleckchem.com/products/2-d08.html

$$$$
SHP099.cdx
csChFnd80/02212513432D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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 12 16  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,782)
4350

>  <Formula> (2,782)
C16H20Cl3N5

>  <MolWeight> (2,782)
388.7225

>  <Cat> (2,782)
S8278

>  <Name> (2,782)
SHP099 HCl

>  <Synonyms> (2,782)
N/A

>  <Target> (2,782)
phosphatase

>  <Form> (2,782)
Dihydrochloride

>  <CAS> (2,782)
2200214-93-1

>  <URL> (2,782)
http://selleckchem.com/products/shp099-dihydrochloride.html

$$$$
IWP-O1.cdx
csChFnd80/02212513432D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.6082    2.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8817    8.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    6.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    5.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11  7  2  0  0  0  0
  8 12  1  0  0  0  0
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 22 17  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 13 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,783)
4352

>  <Formula> (2,783)
C26H20N6O

>  <MolWeight> (2,783)
432.4766

>  <Cat> (2,783)
S8645

>  <Name> (2,783)
IWP-O1

>  <Synonyms> (2,783)
N/A

>  <Target> (2,783)
PORCN

>  <Form> (2,783)
free base

>  <CAS> (2,783)
2074607-48-8

>  <URL> (2,783)
http://selleckchem.com/products/iwp-O1.html

$$$$
Skp2 inhibitor C1 (SKPin C1).cdx
csChFnd80/02212513432D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.9401    3.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3318    1.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1360    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8846    4.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9709    7.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0572    9.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008   10.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
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  8  9  1  0  0  0  0
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 14  9  1  0  0  0  0
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 22 23  2  0  0  0  0
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 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,784)
4355

>  <Formula> (2,784)
C18H13BrN2O4S2

>  <MolWeight> (2,784)
465.34082

>  <Cat> (2,784)
S8652

>  <Name> (2,784)
Skp2 inhibitor C1 (SKPin C1)

>  <Synonyms> (2,784)
N/A

>  <Target> (2,784)
E3 Ligase

>  <Form> (2,784)
free base/salt 

>  <CAS> (2,784)
432001-69-9

>  <URL> (2,784)
http://selleckchem.com/products/skp2-inhibitor-c1-skpin-c1.html

$$$$
SNS-314.cdx
csChFnd80/02212513432D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.1148    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7625    2.4623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3272    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,785)
4356

>  <Formula> (2,785)
C18H15ClN6OS2

>  <MolWeight> (2,785)
430.9343

>  <Cat> (2,785)
S8699

>  <Name> (2,785)
SNS-314 Mesylate

>  <Synonyms> (2,785)
N/A

>  <Target> (2,785)
Aurora Kinase

>  <Form> (2,785)
Mesylate

>  <CAS> (2,785)
1146618-41-8

>  <URL> (2,785)
http://selleckchem.com/products/sns-314.html

$$$$
KPT-9274.cdx
csChFnd80/02212513432D

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NAMPT,PAK

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free base

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1643913-93-2

>  <URL> (2,786)
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$$$$
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csChFnd80/02212513432D

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>  <Synonyms> (2,787)
N/A

>  <Target> (2,787)
Bcr-Abl

>  <Form> (2,787)
free base

>  <CAS> (2,787)
1492952-76-7

>  <URL> (2,787)
http://selleckchem.com/products/asciminib-abl001.html

$$$$
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Tenalisib (RP6530)

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N/A

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PI3K

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free base

>  <CAS> (2,788)
1639417-53-0

>  <URL> (2,788)
http://selleckchem.com/products/tenalisib-rp6530.html

$$$$
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>  <Name> (2,793)
AZD1390

>  <Synonyms> (2,793)
N/A

>  <Target> (2,793)
ATM/ATR

>  <Form> (2,793)
free base

>  <CAS> (2,793)
2089288-03-7

>  <URL> (2,793)
http://selleckchem.com/products/azd1390.html

$$$$
79-6 (CID5721353, BCL6 inhibitor).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,794)
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>  <Formula> (2,794)
C15H9BrN2O6S2

>  <MolWeight> (2,794)
457.27576

>  <Cat> (2,794)
S8250

>  <Name> (2,794)
79-6 (CID5721353)

>  <Synonyms> (2,794)
BCL6 inhibitor

>  <Target> (2,794)
Bcl-6

>  <Form> (2,794)
free base

>  <CAS> (2,794)
301356-95-6

>  <URL> (2,794)
http://selleckchem.com/products/79-6-cid5721353-bcl6-inhibitor.html

$$$$
Anlotinib (AL3818).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,795)
4371

>  <Formula> (2,795)
C23H24Cl2FN3O3

>  <MolWeight> (2,795)
480.3593632

>  <Cat> (2,795)
S8726

>  <Name> (2,795)
Anlotinib (AL3818) dihydrochloride

>  <Synonyms> (2,795)
N/A

>  <Target> (2,795)
VEGFR

>  <Form> (2,795)
dihydrochloride

>  <CAS> (2,795)
1360460-82-7

>  <URL> (2,795)
http://selleckchem.com/products/anlotinib-al3818.html

$$$$
DCC-2618.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,796)
4372

>  <Formula> (2,796)
C26H21F2N5O3

>  <MolWeight> (2,796)
489.4734464

>  <Cat> (2,796)
S8721

>  <Name> (2,796)
PDGFR inhibitor 1

>  <Synonyms> (2,796)
N/A

>  <Target> (2,796)
c-Kit,CSF-1R,PDGFR,VEGFR

>  <Form> (2,796)
free base/salt 

>  <CAS> (2,796)
1225278-16-9

>  <URL> (2,796)
https://www.selleckchem.com/products/pdgfr-inhibitor-1.html

$$$$
PK11007.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,797)
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>  <Formula> (2,797)
C6H5ClN2O4S

>  <MolWeight> (2,797)
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>  <Cat> (2,797)
S8728

>  <Name> (2,797)
PK11000

>  <Synonyms> (2,797)
N/A

>  <Target> (2,797)
p53

>  <Form> (2,797)
free base

>  <CAS> (2,797)
38275-34-2

>  <URL> (2,797)
https://www.selleckchem.com/products/pk11000.html

$$$$
UM-164.cdx
csChFnd80/02212513432D

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>  <Target> (2,798)
p38 MAPK,Src

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free base

>  <CAS> (2,798)
903564-48-7

>  <URL> (2,798)
http://selleckchem.com/products/um-164.html

$$$$
ARQ 531.cdx
csChFnd80/02212513432D

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BTK

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free base

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2095393-15-8

>  <URL> (2,799)
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$$$$
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 20 15  1  0  0  0  0
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 27 29  2  0  0  0  0
  9 30  2  0  0  0  0
  2 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,801)
4377

>  <Formula> (2,801)
C25H19N3O4

>  <MolWeight> (2,801)
425.43606

>  <Cat> (2,801)
S8694

>  <Name> (2,801)
CID16020046

>  <Synonyms> (2,801)
C390-0219

>  <Target> (2,801)
Cannabinoid Receptor

>  <Form> (2,801)
free base

>  <CAS> (2,801)
834903-43-4

>  <URL> (2,801)
https://www.selleckchem.com/products/cid16020046.html

$$$$
Apremilast (CC-10004).cdx
csChFnd80/02212513432D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2040    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8760    3.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2784    8.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1784    7.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9760    9.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3711    9.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3736    7.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0711    6.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3736    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5922    3.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  6  1  2  0  0  0  0
  3  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  4 11  1  0  0  0  0
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 13  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  4  1  0  0  0  0
  1  2  1  0  0  0  0
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 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 17  1  0  0  0  0
 24 27  1  0  0  0  0
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 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 32  2  0  0  0  0
M  END
>  <Mol_ID> (2,802)
4379

>  <Formula> (2,802)
C22H24N2O7S

>  <MolWeight> (2,802)
460.50016

>  <Cat> (2,802)
S8034

>  <Name> (2,802)
Apremilast (CC-10004)

>  <Synonyms> (2,802)
CC-10004

>  <Target> (2,802)
PDE,TNF-alpha

>  <Form> (2,802)
free base

>  <CAS> (2,802)
608141-41-9

>  <URL> (2,802)
http://selleckchem.com/products/apremilast-cc-10004.html

$$$$
S9330 6-Hydroxy-4-methylcoumarin.cdx
csChFnd80/02212513432D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6377    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    2.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    4.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2754    2.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,803)
4381

>  <Formula> (2,803)
C10H8O3

>  <MolWeight> (2,803)
176.16872

>  <Cat> (2,803)
S9330

>  <Name> (2,803)
6-Hydroxy-4-methylcoumarin

>  <Target> (2,803)
Others

>  <Form> (2,803)
free base

>  <CAS> (2,803)
2373-31-1

>  <URL> (2,803)
https://www.selleckchem.com/products/6-hydroxy-4-methylcoumarin.html

$$$$
S9336 Ethyl Coumarin-3-carboxylate.cdx
csChFnd80/02212513432D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,804)
4382

>  <Formula> (2,804)
C12H10O4

>  <MolWeight> (2,804)
218.2054

>  <Cat> (2,804)
S9336

>  <Name> (2,804)
Ethyl Coumarin-3-carboxylate

>  <Target> (2,804)
Others

>  <Form> (2,804)
free base

>  <CAS> (2,804)
1846-76-0

>  <URL> (2,804)
https://www.selleckchem.com/products/ethyl-coumarin-3-carboxylate.html

$$$$
S9347 Allitol.cdx
csChFnd80/02212513432D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8495    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0620    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2743    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0620    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  3  9  1  1  0  0  0
  5 10  1  1  0  0  0
  4 11  1  6  0  0  0
  6 12  1  6  0  0  0
M  END
>  <Mol_ID> (2,805)
4386

>  <Formula> (2,805)
C6H14O6

>  <MolWeight> (2,805)
182.17176

>  <Cat> (2,805)
S9347

>  <Name> (2,805)
Allitol

>  <Synonyms> (2,805)
Allodulcitol

>  <Target> (2,805)
Others

>  <Form> (2,805)
free base

>  <CAS> (2,805)
488-44-8

>  <URL> (2,805)
https://www.selleckchem.com/products/allitol.html

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/02212513432D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4335    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    2.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    4.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,806)
4390

>  <Formula> (2,806)
C8H6N2O

>  <MolWeight> (2,806)
146.14604

>  <Cat> (2,806)
S9360

>  <Name> (2,806)
4-Hydroxyquinazoline

>  <Synonyms> (2,806)
Quinazolin-4-ol, 4-Quinazolinol

>  <Target> (2,806)
PARP

>  <Form> (2,806)
free base

>  <CAS> (2,806)
491-36-1

>  <URL> (2,806)
https://www.selleckchem.com/products/4-hydroxyquinazoline-.html

$$$$
S9361 Coumarin-3-carboxylic acid.cdx
csChFnd80/02212513432D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4354    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    2.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,807)
4391

>  <Formula> (2,807)
C10H6O4

>  <MolWeight> (2,807)
190.15224

>  <Cat> (2,807)
S9361

>  <Name> (2,807)
Coumarin-3-carboxylic acid

>  <Target> (2,807)
Others

>  <Form> (2,807)
free base

>  <CAS> (2,807)
531-81-7

>  <URL> (2,807)
https://www.selleckchem.com/products/coumarin-3-carboxylic-acid.html

$$$$
S9364 6-Hydroxycoumarin.cdx
csChFnd80/02212513432D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6342    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    2.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,808)
4393

>  <Formula> (2,808)
C9H6O3

>  <MolWeight> (2,808)
162.14214

>  <Cat> (2,808)
S9364

>  <Name> (2,808)
6-Hydroxycoumarin

>  <Target> (2,808)
Others

>  <Form> (2,808)
free base

>  <CAS> (2,808)
6093-68-1

>  <URL> (2,808)
https://www.selleckchem.com/products/6-hydroxycoumarin.html

$$$$
S9366 5'-Adenylic acid.cdx
csChFnd80/02212513432D

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.8569    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5248    2.4646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0904    1.1338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9118    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    1.1359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8660    0.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597    2.4679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3936    3.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    2.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    2.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    4.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    6.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    6.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    5.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    4.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2488    2.3174    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    3.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8960    1.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6017    2.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6092    0.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  2  0  0  0  0
  9 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,809)
4394

>  <Formula> (2,809)
C10H14N5O7P

>  <MolWeight> (2,809)
347.221221

>  <Cat> (2,809)
S9366

>  <Name> (2,809)
5'-Adenylic acid

>  <Synonyms> (2,809)
AMP, Adenosine monophosphate

>  <Target> (2,809)
Others

>  <Form> (2,809)
free base

>  <CAS> (2,809)
61-19-8

>  <URL> (2,809)
https://www.selleckchem.com/products/5-adenylic-acid.html

$$$$
S9368 ADP.cdx
csChFnd80/02212513432D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.0319    2.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1371    2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899    2.4662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4842    4.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2860    2.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2414    0.6074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5773    3.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2367    1.1427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8779    4.1580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5466    2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5365    0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    2.5178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8639    1.1573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6813    0.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6893    3.0362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    2.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695    0.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    4.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    4.7938    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.9755    6.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    3.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989    5.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535    7.1725    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070    8.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    8.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (2,810)
4395

>  <Formula> (2,810)
C10H15N5O10P2

>  <MolWeight> (2,810)
427.201122

>  <Cat> (2,810)
S9368

>  <Name> (2,810)
ADP

>  <Synonyms> (2,810)
Adenosine diphosphate, adenosine pyrophosphate, Adenosine 5'-diphosphate

>  <Target> (2,810)
Others

>  <Form> (2,810)
free base

>  <CAS> (2,810)
58-64-0

>  <URL> (2,810)
https://www.selleckchem.com/products/adp.html

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/02212513432D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4329    2.0759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6508    2.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2146    2.7692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4329    0.6931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8656    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    4.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    4.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    6.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    3.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    5.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809    2.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (2,811)
4399

>  <Formula> (2,811)
C15H24N2O2

>  <MolWeight> (2,811)
264.36326

>  <Cat> (2,811)
S9384

>  <Name> (2,811)
Sophocarpine Monohydrate

>  <Target> (2,811)
Immunology & Inflammation related

>  <Form> (2,811)
free base

>  <CAS> (2,811)
145572-44-7

>  <URL> (2,811)
https://www.selleckchem.com/products/sophocarpine-monohydrate.html

$$$$
S9387 Maackiain.cdx
csChFnd80/02212513432D

 23 27  0  0  0  0  0  0  0  0999 V2000
    6.7524    2.5510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9419    1.4102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1281    2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631    3.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6263    1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014    0.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113    1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660    3.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242    3.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514    1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1231    0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3740    3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543    3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    1.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9408    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    3.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3253    1.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    3.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5757    3.7169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.1032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,812)
4400

>  <Formula> (2,812)
C16H12O5

>  <MolWeight> (2,812)
284.26348

>  <Cat> (2,812)
S9387

>  <Name> (2,812)
Maackiain

>  <Synonyms> (2,812)
Demethylpterocarpin

>  <Target> (2,812)
Anti-infection

>  <Form> (2,812)
free base

>  <CAS> (2,812)
19908-48-6

>  <URL> (2,812)
https://www.selleckchem.com/products/maackiain.html

$$$$
S9392 Praeruptorin B.cdx
csChFnd80/02212513432D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7534    5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6533    3.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
  7 21  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  2  0  0  0  0
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 22 23  1  0  0  0  0
 18 22  1  6  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19  5  1  6  0  0  0
 25 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,813)
4401

>  <Formula> (2,813)
C24H26O7

>  <MolWeight> (2,813)
426.45904

>  <Cat> (2,813)
S9392

>  <Name> (2,813)
Praeruptorin B

>  <Target> (2,813)
Fatty Acid Synthase

>  <Form> (2,813)
free base

>  <CAS> (2,813)
73069-28-0

>  <URL> (2,813)
https://www.selleckchem.com/products/praeruptorin-b.html

$$$$
S9395 N-Benzoyl-(2R,3S)-3-phenylisoserine.cdx
csChFnd80/02212513432D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (2,814)
4403

>  <Formula> (2,814)
C16H15NO4

>  <MolWeight> (2,814)
285.2946

>  <Cat> (2,814)
S9395

>  <Name> (2,814)
N-Benzoyl-(2R,3S)-3-phenylisoserine

>  <Synonyms> (2,814)
taxol side chain

>  <Target> (2,814)
Others

>  <Form> (2,814)
free base

>  <CAS> (2,814)
132201-33-3

>  <URL> (2,814)
https://www.selleckchem.com/products/n-benzoyl-2r-3s-3-phenylisoserine.html

$$$$
S9397 Alliin.cdx
csChFnd80/02212513432D

 11 10  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7  9  1  6  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,815)
4404

>  <Formula> (2,815)
C6H11NO3S

>  <MolWeight> (2,815)
177.22144

>  <Cat> (2,815)
S9397

>  <Name> (2,815)
Alliin

>  <Synonyms> (2,815)
S-allyl cysteine sulfoxide, ACSO, 3-(Allylsulphinyl)-L-alanine

>  <Target> (2,815)
Others

>  <Form> (2,815)
free base

>  <CAS> (2,815)
556-27-4

>  <URL> (2,815)
https://www.selleckchem.com/products/alliin.html

$$$$
S9401 3,6'-Disinapoyl sucrose.cdx
csChFnd80/02212513432D

 53 56  0  0  0  0  0  0  0  0999 V2000
   15.7623    6.2995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0516    7.6713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5491    4.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5491    2.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3671    6.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7623    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3359    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3359    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8385    8.3713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1226    2.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1226    4.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7978    7.4334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4261    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7384   13.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3302    8.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5937   11.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6045   14.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4748    9.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7533   10.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9027   11.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1812   12.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3151   11.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3260   13.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9094    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3456   10.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    6.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1528    6.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7623    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3359    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6937    9.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9094    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0169   13.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7539   15.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7230   11.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4307    7.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7221    4.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9967    9.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0324   16.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0015   11.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  6  1  6  0  0  0
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  1  6  1  1  0  0  0
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  8  3  1  0  0  0  0
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 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 13 16  2  0  0  0  0
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 20 15  1  0  0  0  0
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 33 32  1  0  0  0  0
 34 20  2  0  0  0  0
 35 21  2  0  0  0  0
  1 36  1  6  0  0  0
  4 37  1  6  0  0  0
  7 38  1  1  0  0  0
  9 39  1  1  0  0  0
 10 40  1  6  0  0  0
 41 13  1  0  0  0  0
 42 14  1  0  0  0  0
 43 16  1  0  0  0  0
 44 19  1  0  0  0  0
 45 17  1  0  0  0  0
 46 18  1  0  0  0  0
 12 47  1  6  0  0  0
 48 36  1  0  0  0  0
 49 47  1  0  0  0  0
 50 44  1  0  0  0  0
 51 46  1  0  0  0  0
 52 45  1  0  0  0  0
 53 43  1  0  0  0  0
  9 12  1  0  0  0  0
  7 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,816)
4408

>  <Formula> (2,816)
C34H42O19

>  <MolWeight> (2,816)
754.68588

>  <Cat> (2,816)
S9401

>  <Name> (2,816)
3,6'-Disinapoyl sucrose

>  <Synonyms> (2,816)
Disinapoyl sucrose

>  <Target> (2,816)
Others

>  <Form> (2,816)
free base

>  <CAS> (2,816)
139891-98-8

>  <URL> (2,816)
https://www.selleckchem.com/products/3-6-disinapoyl-sucrose.html

$$$$
S9402 (20R)-Protopanaxdiol.cdx
csChFnd80/02212513432D

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.9125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4248    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    3.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8496    4.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8496    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.1125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2744    5.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,817)
4409

>  <Formula> (2,817)
C30H52O3

>  <MolWeight> (2,817)
460.73208

>  <Cat> (2,817)
S9402

>  <Name> (2,817)
(20R)-Protopanaxadiol

>  <Target> (2,817)
VEGFR

>  <Form> (2,817)
free base

>  <CAS> (2,817)
7755-01-3

>  <URL> (2,817)
https://www.selleckchem.com/products/20r-protopanaxadiol.html

$$$$
S9404 Pristimerin.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,818)
4411

>  <Formula> (2,818)
C30H40O4

>  <MolWeight> (2,818)
464.6362

>  <Cat> (2,818)
S9404

>  <Name> (2,818)
Pristimerin

>  <Target> (2,818)
Lipase

>  <Form> (2,818)
free base

>  <CAS> (2,818)
1258-84-0

>  <URL> (2,818)
https://www.selleckchem.com/products/pristimerin.html

$$$$
S9406 Sauchinone.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,819)
4413

>  <Formula> (2,819)
C20H20O6

>  <MolWeight> (2,819)
356.3692

>  <Cat> (2,819)
S9406

>  <Name> (2,819)
Sauchinone

>  <Target> (2,819)
Immunology & Inflammation related

>  <Form> (2,819)
free base

>  <CAS> (2,819)
177931-17-8

>  <URL> (2,819)
https://www.selleckchem.com/products/sauchinone.html

$$$$
S9407 Angoroside C.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,820)
4414

>  <Formula> (2,820)
C36H48O19

>  <MolWeight> (2,820)
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>  <Cat> (2,820)
S9407

>  <Name> (2,820)
Angoroside C

>  <Target> (2,820)
Immunology & Inflammation related

>  <Form> (2,820)
free base

>  <CAS> (2,820)
115909-22-3

>  <URL> (2,820)
https://www.selleckchem.com/products/angoroside-c.html

$$$$
S9408 Beta-Elemonic.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,821)
4415

>  <Formula> (2,821)
C30H46O3

>  <MolWeight> (2,821)
454.68444

>  <Cat> (2,821)
S9408

>  <Name> (2,821)
Beta-Elemonic acid

>  <Synonyms> (2,821)
3-Oxotirucallenoic Acid

>  <Target> (2,821)
Immunology & Inflammation related

>  <Form> (2,821)
free base

>  <CAS> (2,821)
28282-25-9

>  <URL> (2,821)
https://www.selleckchem.com/products/beta-elemonic.html

$$$$
S9411 Liensinine.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,822)
4418

>  <Formula> (2,822)
C37H42N2O6

>  <MolWeight> (2,822)
610.73918

>  <Cat> (2,822)
S9411

>  <Name> (2,822)
Liensinine

>  <Target> (2,822)
Immunology & Inflammation related

>  <Form> (2,822)
free base

>  <CAS> (2,822)
2586-96-1

>  <URL> (2,822)
https://www.selleckchem.com/products/liensinine.html

$$$$
S9412 Flavokawain B.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,823)
4419

>  <Formula> (2,823)
C17H16O4

>  <MolWeight> (2,823)
284.30654

>  <Cat> (2,823)
S9412

>  <Name> (2,823)
Flavokawain B

>  <Target> (2,823)
Others

>  <Form> (2,823)
free base

>  <CAS> (2,823)
1775-97-9

>  <URL> (2,823)
https://www.selleckchem.com/products/flavokawain-b.html

$$$$
S9413 Yangonin.cdx
csChFnd80/02212513432D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4874    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (2,824)
4420

>  <Formula> (2,824)
C15H14O4

>  <MolWeight> (2,824)
258.26926

>  <Cat> (2,824)
S9413

>  <Name> (2,824)
Yangonin

>  <Synonyms> (2,824)
Y100550

>  <Target> (2,824)
Cannabinoid Receptor,Fungal

>  <Form> (2,824)
free base

>  <CAS> (2,824)
500-62-9

>  <URL> (2,824)
https://www.selleckchem.com/products/yangonin.html

$$$$
S9414 Cyasterone.cdx
csChFnd80/02212513432D

 40 44  0  0  0  0  0  0  0  0999 V2000
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 17 24  1  0  0  0  0
 20 25  1  0  0  0  0
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 28 25  1  6  0  0  0
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 30 32  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
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  8 39  1  6  0  0  0
 20 40  1  6  0  0  0
M  END
>  <Mol_ID> (2,825)
4421

>  <Formula> (2,825)
C29H44O8

>  <MolWeight> (2,825)
520.65486

>  <Cat> (2,825)
S9414

>  <Name> (2,825)
Cyasterone

>  <Target> (2,825)
EGFR

>  <Form> (2,825)
free base

>  <CAS> (2,825)
17086-76-9

>  <URL> (2,825)
https://www.selleckchem.com/products/cyasterone.html

$$$$
S9416 Triptonide.cdx
csChFnd80/02212513432D

 27 33  0  0  0  0  0  0  0  0999 V2000
    3.4990    1.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  7  1  0  0  0  0
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 16  1  1  0  0  0  0
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 20 23  1  0  0  0  0
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 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
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  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
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 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 19 21  1  6  0  0  0
  5  6  1  0  0  0  0
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 23 24  1  6  0  0  0
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 20  3  1  0  0  0  0
 22  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
 16 25  1  0  0  0  0
  9 10  1  0  0  0  0
 25 26  1  0  0  0  0
 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (2,826)
4422

>  <Formula> (2,826)
C20H22O6

>  <MolWeight> (2,826)
358.38508

>  <Cat> (2,826)
S9416

>  <Name> (2,826)
Triptonide

>  <Target> (2,826)
Wnt/beta-catenin

>  <Form> (2,826)
free base

>  <CAS> (2,826)
38647-11-9

>  <URL> (2,826)
https://www.selleckchem.com/products/triptonide.html

$$$$
S9421 Demethylnobiletin.cdx
csChFnd80/02212513432D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8400    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680    4.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680    1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9260    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3460    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  1  0  0  0  0
  8  3  2  0  0  0  0
 18  3  1  0  0  0  0
  7  4  1  0  0  0  0
 10  5  1  0  0  0  0
 14  5  2  0  0  0  0
 19  6  1  0  0  0  0
  9  6  2  0  0  0  0
 11  7  1  0  0  0  0
  7 10  2  0  0  0  0
  9  8  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 12 11  1  0  0  0  0
 16 11  2  0  0  0  0
 13 12  2  0  0  0  0
 22 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 17  2  0  0  0  0
 23 15  1  0  0  0  0
 17 16  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,827)
4426

>  <Formula> (2,827)
C20H20O8

>  <MolWeight> (2,827)
388.368

>  <Cat> (2,827)
S9421

>  <Name> (2,827)
Demethylnobiletin

>  <Synonyms> (2,827)
5-Demethylnobiletin

>  <Target> (2,827)
Leukotriene,Lipoxygenase

>  <Form> (2,827)
free base

>  <CAS> (2,827)
2174-59-6

>  <URL> (2,827)
https://www.selleckchem.com/products/demethylnobiletin.html

$$$$
S9422 Diosbulbin B.cdx
csChFnd80/02212513432D

 30 35  0  0  0  0  0  0  0  0999 V2000
    5.9167    1.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5994    2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752    3.5221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5629    4.2224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3503    3.5225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3503    2.1224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5627    1.4223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0997    2.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255    3.5227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1380    4.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    1.4226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7821    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8157    4.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2465    5.7379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7751    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9967    2.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6302    8.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6939    5.1454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
  3 13  1  1  0  0  0
  4 14  1  0  0  0  0
  3 16  1  0  0  0  0
  7 16  1  0  0  0  0
 11 17  1  0  0  0  0
  9 17  1  0  0  0  0
  2 18  2  0  0  0  0
 12 19  2  0  0  0  0
  4 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
 15 23  1  6  0  0  0
  7 26  1  1  0  0  0
  6 27  1  1  0  0  0
 11 28  1  1  0  0  0
  9 29  1  1  0  0  0
  5 30  1  6  0  0  0
M  END
>  <Mol_ID> (2,828)
4427

>  <Formula> (2,828)
C19H20O6

>  <MolWeight> (2,828)
344.3585

>  <Cat> (2,828)
S9422

>  <Name> (2,828)
Diosbulbin B

>  <Target> (2,828)
Others

>  <Form> (2,828)
free base

>  <CAS> (2,828)
20086-06-0

>  <URL> (2,828)
https://www.selleckchem.com/products/diosbulbin-b.html

$$$$
S9423 Narcissoside.cdx
csChFnd80/02212513432D

 44 48  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,829)
4428

>  <Formula> (2,829)
C28H32O16

>  <MolWeight> (2,829)
624.54408

>  <Cat> (2,829)
S9423

>  <Name> (2,829)
Narcissoside

>  <Target> (2,829)
Others

>  <Form> (2,829)
free base

>  <CAS> (2,829)
604-80-8

>  <URL> (2,829)
https://www.selleckchem.com/products/narcissoside.html

$$$$
S9425 Trifolirhizin.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,830)
4430

>  <Formula> (2,830)
C22H22O10

>  <MolWeight> (2,830)
446.40408

>  <Cat> (2,830)
S9425

>  <Name> (2,830)
Trifolirhizin

>  <Target> (2,830)
Immunology & Inflammation related

>  <Form> (2,830)
free base

>  <CAS> (2,830)
6807-83-6

>  <URL> (2,830)
https://www.selleckchem.com/products/trifolirhizin.html

$$$$
S9428 Brazilin.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,831)
4432

>  <Formula> (2,831)
C16H14O5

>  <MolWeight> (2,831)
286.27936

>  <Cat> (2,831)
S9428

>  <Name> (2,831)
Brazilin

>  <Synonyms> (2,831)
Natural Red 24

>  <Target> (2,831)
Beta Amyloid

>  <Form> (2,831)
free base

>  <CAS> (2,831)
474-07-7

>  <URL> (2,831)
https://www.selleckchem.com/products/brazilin.html

$$$$
S9431 Dehydrocorydalin.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,832)
4434

>  <Formula> (2,832)
C22H24NO4+

>  <MolWeight> (2,832)
366.43026

>  <Cat> (2,832)
S9431

>  <Name> (2,832)
Dehydrocorydalin

>  <Target> (2,832)
Immunology & Inflammation related

>  <Form> (2,832)
free base

>  <CAS> (2,832)
30045-16-0

>  <URL> (2,832)
https://www.selleckchem.com/products/dehydrocorydalin.html

$$$$
S9432 Ginkgolic Acid.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,833)
4435

>  <Formula> (2,833)
C22H34O3

>  <MolWeight> (2,833)
346.50356

>  <Cat> (2,833)
S9432

>  <Name> (2,833)
Ginkgolic Acid

>  <Target> (2,833)
Histone Acetyltransferase,SUMO

>  <Form> (2,833)
free base

>  <CAS> (2,833)
22910-60-7

>  <URL> (2,833)
https://www.selleckchem.com/products/ginkgolic-acid-s9432.html

$$$$
S9434 8-Gingerol.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,834)
4436

>  <Formula> (2,834)
C19H30O4

>  <MolWeight> (2,834)
322.4391

>  <Cat> (2,834)
S9434

>  <Name> (2,834)
8-Gingerol

>  <Target> (2,834)
Others

>  <Form> (2,834)
free base

>  <CAS> (2,834)
23513-08-8

>  <URL> (2,834)
https://www.selleckchem.com/products/8-gingerol.html

$$$$
S9442 Bergaptol.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,835)
4444

>  <Formula> (2,835)
C11H6O4

>  <MolWeight> (2,835)
202.16294

>  <Cat> (2,835)
S9442

>  <Name> (2,835)
Bergaptol

>  <Synonyms> (2,835)
5-Hydroxypsoralen, 5-Hydroxyfuranocoumarin

>  <Target> (2,835)
P450 (e.g. CYP17)

>  <Form> (2,835)
free base

>  <CAS> (2,835)
486-60-2

>  <URL> (2,835)
https://www.selleckchem.com/products/bergaptol.html

$$$$

csChFnd80/02212513432D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,836)
4453

>  <Formula> (2,836)
C16H20BrN5O

>  <MolWeight> (2,836)
378.2669

>  <Cat> (2,836)
S8526

>  <Name> (2,836)
GDC-0575 (ARRY-575)

>  <Synonyms> (2,836)
RG7741

>  <Target> (2,836)
Chk

>  <Form> (2,836)
Free Base

>  <CAS> (2,836)
1196541-47-5

>  <URL> (2,836)
http://www.selleckchem.com/products/gdc-0575.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (2,837)
4454

>  <Formula> (2,837)
C24H28N4O3

>  <MolWeight> (2,837)
420.50412

>  <Cat> (2,837)
S8556

>  <Name> (2,837)
AZ31

>  <Synonyms> (2,837)
N/A

>  <Target> (2,837)
ATM/ATR

>  <Form> (2,837)
Free Base

>  <CAS> (2,837)
2088113-98-6

>  <URL> (2,837)
http://www.selleckchem.com/products/az31.html

$$$$

csChFnd80/02212513432D

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    3.3668    2.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197    3.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0502    4.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579    4.2728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120    2.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8349    4.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    5.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731    5.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1516    0.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6825    1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    3.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0812    1.7478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883    6.5380    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  6  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  4 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
  1 20  1  1  0  0  0
 19 21  2  0  0  0  0
 15 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,838)
4456

>  <Formula> (2,838)
C16H15FN4O

>  <MolWeight> (2,838)
298.3149032

>  <Cat> (2,838)
S8592

>  <Name> (2,838)
Pamiparib (BGB-290)

>  <Synonyms> (2,838)
N/A

>  <Target> (2,838)
PARP

>  <Form> (2,838)
Free Base

>  <CAS> (2,838)
1446261-44-4

>  <URL> (2,838)
http://www.selleckchem.com/products/bgb-290.html

$$$$

csChFnd80/02212513432D

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 19 25  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,839)
4457

>  <Formula> (2,839)
C29H29FN4O

>  <MolWeight> (2,839)
468.5651632

>  <Cat> (2,839)
S8609

>  <Name> (2,839)
Derazantinib(ARQ-087)

>  <Synonyms> (2,839)
N/A

>  <Target> (2,839)
FGFR

>  <Form> (2,839)
Free Base

>  <CAS> (2,839)
1234356-69-4

>  <URL> (2,839)
http://www.selleckchem.com/products/derazantinib.html

$$$$

csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    5.5552    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5988    4.6184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    5.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201    6.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278    6.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4278    8.0466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0902    4.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    7.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,840)
4458

>  <Formula> (2,840)
C13H12ClN3O2

>  <MolWeight> (2,840)
277.70628

>  <Cat> (2,840)
S8641

>  <Name> (2,840)
Necrostatin 2 racemate (Nec-1s)

>  <Synonyms> (2,840)
7-Cl-O-Nec1, Necrostatin-1 stable, Necrostatin 1S

>  <Target> (2,840)
RIP kinase

>  <Form> (2,840)
racemate

>  <CAS> (2,840)
852391-15-2

>  <URL> (2,840)
http://www.selleckchem.com/products/nec-1s-7-cl-o-nec1.html

$$$$

csChFnd80/02212513432D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5480    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3709    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5480    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7709    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4709    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8709    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5709    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5709    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9709    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6709    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6709    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 12 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,841)
4459

>  <Formula> (2,841)
C24H18ClN3O3

>  <MolWeight> (2,841)
431.87102

>  <Cat> (2,841)
S8654

>  <Name> (2,841)
ex229 (compound 991)

>  <Synonyms> (2,841)
N/A

>  <Target> (2,841)
AMPK

>  <Form> (2,841)
Free Base

>  <CAS> (2,841)
1219739-36-2

>  <URL> (2,841)
http://www.selleckchem.com/products/ex229-compound-991.html

$$$$

csChFnd80/02212513432D

 43 45  0  0  0  0  0  0  0  0999 V2000
    2.4207    8.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    4.5167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    6.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <CAS> (2,842)
610318-03-1

>  <URL> (2,842)
http://www.selleckchem.com/products/rgx-104.html

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Epigenetic Reader Domain

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Free Base

>  <CAS> (2,843)
1820889-23-3

>  <URL> (2,843)
http://www.selleckchem.com/products/incb057643.html

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Epigenetic Reader Domain

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>  <CAS> (2,844)
2138861-99-9

>  <URL> (2,844)
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1414943-88-6

>  <URL> (2,845)
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>  <MolWeight> (2,846)
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>  <Target> (2,846)
ATM/ATR

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Free Base

>  <CAS> (2,846)
2288709-96-4

>  <URL> (2,846)
http://www.selleckchem.com/products/az32.html

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csChFnd80/02212513432D

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4467

>  <Formula> (2,847)
C25H25F3N6O4S

>  <MolWeight> (2,847)
562.5640096

>  <Cat> (2,847)
S8731

>  <Name> (2,847)
IACS-010759 (IACS-10759)

>  <Synonyms> (2,847)
N/A

>  <Target> (2,847)
OXPHOS

>  <Form> (2,847)
Free Base

>  <CAS> (2,847)
1570496-34-2

>  <URL> (2,847)
http://www.selleckchem.com/products/iacs-010759-iacs-10759.html

$$$$

csChFnd80/02212513432D

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4468

>  <Formula> (2,848)
C17H20F3N7O2

>  <MolWeight> (2,848)
411.3816096

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S8738

>  <Name> (2,848)
Bimiralisib (PQR309)

>  <Synonyms> (2,848)
N/A

>  <Target> (2,848)
mTOR,PI3K

>  <Form> (2,848)
Free Base

>  <CAS> (2,848)
1225037-39-7

>  <URL> (2,848)
http://www.selleckchem.com/products/pqr309-bimiralisib.html

$$$$

csChFnd80/02212513432D

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4469

>  <Formula> (2,849)
C26H26FN7O2

>  <MolWeight> (2,849)
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>  <Cat> (2,849)
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>  <Name> (2,849)
Avitinib (AC0010)

>  <Synonyms> (2,849)
Abivertinib

>  <Target> (2,849)
BTK,EGFR

>  <Form> (2,849)
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>  <CAS> (2,849)
1557267-42-1

>  <URL> (2,849)
http://www.selleckchem.com/products/avitinib-ac0010.html

$$$$

csChFnd80/02212513432D

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>  <Formula> (2,850)
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>  <MolWeight> (2,850)
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>  <Cat> (2,850)
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>  <Synonyms> (2,850)
N/A

>  <Target> (2,850)
Autophagy

>  <Form> (2,850)
Free Base

>  <CAS> (2,850)
2130033-55-3

>  <URL> (2,850)
http://www.selleckchem.com/products/phy34.html

$$$$

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>  <Formula> (2,851)
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>  <MolWeight> (2,851)
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>  <Name> (2,851)
Naporafenib (LXH254)

>  <Synonyms> (2,851)
N/A

>  <Target> (2,851)
Raf

>  <Form> (2,851)
Free Base

>  <CAS> (2,851)
1800398-38-2

>  <URL> (2,851)
http://www.selleckchem.com/products/lxh254.html

$$$$

csChFnd80/02212513432D

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>  <MolWeight> (2,852)
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>  <Cat> (2,852)
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>  <Name> (2,852)
MBQ-167

>  <Synonyms> (2,852)
N/A

>  <Target> (2,852)
Rho

>  <Form> (2,852)
Free Base

>  <CAS> (2,852)
2097938-73-1

>  <URL> (2,852)
http://www.selleckchem.com/products/mbq-167.html

$$$$

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>  <Target> (2,853)
Antiviral

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>  <CAS> (2,853)
790702-57-7

>  <URL> (2,853)
http://www.selleckchem.com/products/ngi-1ml414.html

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csChFnd80/02212513432D

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4475

>  <Formula> (2,854)
C19H15N3O6S

>  <MolWeight> (2,854)
413.4039

>  <Cat> (2,854)
S8754

>  <Name> (2,854)
Alofanib (RPT835)

>  <Synonyms> (2,854)
N/A

>  <Target> (2,854)
FGFR

>  <Form> (2,854)
Free Base

>  <CAS> (2,854)
1612888-66-0

>  <URL> (2,854)
http://www.selleckchem.com/products/alofanib-rpt835.html

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csChFnd80/02212513432D

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>  <Mol_ID> (2,855)
4476

>  <Formula> (2,855)
C23H24ClF2NO3

>  <MolWeight> (2,855)
435.8913664

>  <Cat> (2,855)
S8756

>  <Name> (2,855)
XRK3F2

>  <Synonyms> (2,855)
N/A

>  <Target> (2,855)
Others,RUNX

>  <Form> (2,855)
Free Base

>  <CAS> (2,855)
2375193-43-2

>  <URL> (2,855)
http://www.selleckchem.com/products/xrk3f2.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (2,856)
4477

>  <Formula> (2,856)
C24H21BrFN5O2

>  <MolWeight> (2,856)
510.3582432

>  <Cat> (2,856)
S8757

>  <Name> (2,856)
Ripretinib (DCC-2618)

>  <Synonyms> (2,856)
N/A

>  <Target> (2,856)
c-Kit,PDGFR

>  <Form> (2,856)
Free Base

>  <CAS> (2,856)
1442472-39-0

>  <URL> (2,856)
http://www.selleckchem.com/products/ripretinib-dcc-2618.html

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>  <Mol_ID> (2,857)
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>  <Formula> (2,857)
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Bcl-2

>  <Form> (2,857)
Free Base

>  <CAS> (2,857)
1448584-12-0

>  <URL> (2,857)
http://www.selleckchem.com/products/s55746-s055746-bcl201.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (2,858)
4479

>  <Formula> (2,858)
C29H24FN7O

>  <MolWeight> (2,858)
505.5455632

>  <Cat> (2,858)
S8761

>  <Name> (2,858)
Adavivint (SM04690)

>  <Synonyms> (2,858)
Lorecivivint

>  <Target> (2,858)
Wnt/beta-catenin

>  <Form> (2,858)
Free Base

>  <CAS> (2,858)
1467093-03-3

>  <URL> (2,858)
http://www.selleckchem.com/products/adavivint.html

$$$$

csChFnd80/02212513432D

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4481

>  <Formula> (2,859)
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>  <MolWeight> (2,859)
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>  <Cat> (2,859)
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>  <Synonyms> (2,859)
N/A

>  <Target> (2,859)
Autophagy

>  <Form> (2,859)
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>  <CAS> (2,859)
1807988-47-1

>  <URL> (2,859)
http://www.selleckchem.com/products/iitz-01.html

$$$$

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>  <Mol_ID> (2,860)
4482

>  <Formula> (2,860)
C19H15ClN2O4S2

>  <MolWeight> (2,860)
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>  <Cat> (2,860)
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>  <Name> (2,860)
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>  <Synonyms> (2,860)
N/A

>  <Target> (2,860)
PPAR

>  <Form> (2,860)
Free Base

>  <CAS> (2,860)
927961-18-0

>  <URL> (2,860)
http://www.selleckchem.com/products/lanifibranor-iva-337.html

$$$$

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   10.4209    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0582    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2706    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7214    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9338    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    4.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23  8  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26  8  1  0  0  0  0
 25 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,861)
4483

>  <Formula> (2,861)
C23H32N2O2

>  <MolWeight> (2,861)
368.51238

>  <Cat> (2,861)
S8771

>  <Name> (2,861)
IDF-11774

>  <Synonyms> (2,861)
N/A

>  <Target> (2,861)
HIF

>  <Form> (2,861)
Free Base

>  <CAS> (2,861)
1429054-28-3

>  <URL> (2,861)
http://www.selleckchem.com/products/idf-11774.html

$$$$
S9007 2'-Deoxyguanosine monohydrate.cdx
csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
    7.7229    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8689    1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7361    2.2150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4046    1.7821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9723    0.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    2.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4043    4.0473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7357    3.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4277    5.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    5.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
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  9 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,862)
4487

>  <Formula> (2,862)
C10H13N5O4

>  <MolWeight> (2,862)
267.24132

>  <Cat> (2,862)
S9007

>  <Name> (2,862)
2'-Deoxyguanosine monohydrate

>  <Synonyms> (2,862)
2'-Deoxy-D-guanosine

>  <Target> (2,862)
Others

>  <Form> (2,862)
free base

>  <CAS> (2,862)
961-07-9

>  <URL> (2,862)
https://www.selleckchem.com/products/2-deoxyguanosine-monohydrate.html

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/02212513432D

 40 44  0  0  0  0  0  0  0  0999 V2000
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    8.3536    3.1498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3382    1.5555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4219    4.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8903    3.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2197    4.5434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0769    3.7797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7320    1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5466    5.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1445    2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438    5.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9257    6.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8169    4.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2358    6.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7244    5.8983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5328    3.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477    0.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504    1.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5236    7.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    5.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0344    6.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6497    8.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718    6.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4824    9.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5668    7.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   10.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505   11.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267   11.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8740    9.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  6  0  0  0
  7 11  1  0  0  0  0
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 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 26 27  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
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 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 34 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,863)
4488

>  <Formula> (2,863)
C29H39NO9

>  <MolWeight> (2,863)
545.62126

>  <Cat> (2,863)
S9015

>  <Name> (2,863)
Homoharringtonine (CGX-635)

>  <Synonyms> (2,863)
Omacetaxine mepesuccinate, HHT, Myelostat, NSC 141633

>  <Target> (2,863)
STAT

>  <Form> (2,863)
free Base

>  <CAS> (2,863)
26833-87-4

>  <URL> (2,863)
https://www.selleckchem.com/products/homoharringtonine.html

$$$$
S9023 20S-Ginsenoside Rh2.cdx
csChFnd80/02212513432D

 48 52  0  0  0  0  0  0  0  0999 V2000
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   14.5754    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0354    3.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 40  1  0  0  0  0
 40 43  1  6  0  0  0
 41 44  1  0  0  0  0
M  END
>  <Mol_ID> (2,864)
4490

>  <Formula> (2,864)
C36H62O8

>  <MolWeight> (2,864)
622.87268

>  <Cat> (2,864)
S9023

>  <Name> (2,864)
20S-Ginsenoside Rh2

>  <Synonyms> (2,864)
(3b, 12b)-12, 20-Dihydroxydammar-24-en-3-yl b-D-glucopyranoside; ¦¤20(22)-Ginsenoside Rg6; (20E)-Ginsenoside F4

>  <Target> (2,864)
Immunology & Inflammation related

>  <Form> (2,864)
free base

>  <CAS> (2,864)
78214-33-2

>  <URL> (2,864)
https://www.selleckchem.com/products/20s-ginsenoside-rh2.html

$$$$
S9031 Gambogenic acid.cdx
csChFnd80/02212513432D

 46 50  0  0  0  0  0  0  0  0999 V2000
   12.1266    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1266    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5545    3.5018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3438    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7052    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4879    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9824    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8776    8.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6654    9.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9351    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0856    9.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0856   10.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2982    8.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
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 10  2  1  0  0  0  0
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 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  7 14  1  0  0  0  0
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  3 20  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
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  5 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 23 30  1  0  0  0  0
 30 27  1  0  0  0  0
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 33 44  1  0  0  0  0
 22 35  1  1  0  0  0
 26 35  1  6  0  0  0
 12 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  5 23  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <Mol_ID> (2,865)
4493

>  <Formula> (2,865)
C38H46O8

>  <MolWeight> (2,865)
630.76704

>  <Cat> (2,865)
S9031

>  <Name> (2,865)
Gambogenic acid

>  <Target> (2,865)
EZH1/2,FGFR

>  <Form> (2,865)
free base

>  <CAS> (2,865)
173932-75-7

>  <URL> (2,865)
https://www.selleckchem.com/products/gambogenic-acid.html

$$$$
S9043 6-Shogaol.cdx
csChFnd80/02212513432D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6240    4.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    4.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8303    4.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    4.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    0.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2500    6.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8857    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0987    4.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3111    4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5238    4.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,866)
4497

>  <Formula> (2,866)
C17H24O3

>  <MolWeight> (2,866)
276.37066

>  <Cat> (2,866)
S9043

>  <Name> (2,866)
6-Shogaol

>  <Synonyms> (2,866)
FS42771

>  <Target> (2,866)
Immunology & Inflammation related

>  <Form> (2,866)
free base

>  <CAS> (2,866)
555-66-8

>  <URL> (2,866)
https://www.selleckchem.com/products/6-shogaol.html

$$$$
S9048 (+)-Gallocatechin.cdx
csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8437    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    3.4983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2656    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    5.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    6.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    2.0930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2110    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
  3  2  2  0  0  0  0
 14  2  1  0  0  0  0
  8  3  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  6  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 13  5  1  0  0  0  0
  6 10  1  0  0  0  0
 17  6  1  0  0  0  0
  9  6  2  0  0  0  0
  7 11  1  0  0  0  0
 18  8  1  0  0  0  0
  8 15  2  0  0  0  0
  9 12  1  0  0  0  0
 19  9  1  0  0  0  0
 10 13  2  0  0  0  0
 20 10  1  0  0  0  0
 11 21  1  1  0  0  0
 16 14  2  0  0  0  0
 15 16  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,867)
4499

>  <Formula> (2,867)
C15H14O7

>  <MolWeight> (2,867)
306.26746

>  <Cat> (2,867)
S9048

>  <Name> (2,867)
(+)-Gallocatechin

>  <Synonyms> (2,867)
(2S, 3R)-3, 4-Dihydro-2-(3, 4, 5-trihydroxyphenyl)-2H-1-benzopyran-3, 5, 7-triol; (2S-trans)-3, 4-Dihydro-2-(3, 4, 5-trihydroxyphenyl)-2H-1-benzopyran-3, 5, 7-triol; (-)-Gallocatechol; Gallocatechin

>  <Target> (2,867)
Cannabinoid Receptor

>  <Form> (2,867)
free base

>  <CAS> (2,867)
970-73-0

>  <URL> (2,867)
https://www.selleckchem.com/products/gallocatechin.html

$$$$
S9050 Boldine.cdx
csChFnd80/02212513432D

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  6  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
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  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
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 18 22  1  0  0  0  0
 18 21  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,868)
4501

>  <Formula> (2,868)
C19H21NO4

>  <MolWeight> (2,868)
327.37434

>  <Cat> (2,868)
S9050

>  <Name> (2,868)
Boldine

>  <Synonyms> (2,868)
1, 10-Dimethoxy-2, 9-dihydroxyaporphine; ex Peumus boldus

>  <Target> (2,868)
Adrenergic Receptor

>  <Form> (2,868)
free base

>  <CAS> (2,868)
476-70-0

>  <URL> (2,868)
https://www.selleckchem.com/products/boldine.html

$$$$
S9052 Auraptene.cdx
csChFnd80/02212513432D

 22 23  0  0  0  0  0  0  0  0999 V2000
   13.3382    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3382    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1251    2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5513    2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1251    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5513    0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7644    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7643    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9767    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,869)
4503

>  <Formula> (2,869)
C19H22O3

>  <MolWeight> (2,869)
298.37618

>  <Cat> (2,869)
S9052

>  <Name> (2,869)
Auraptene

>  <Synonyms> (2,869)
7-geranyloxycoumarin

>  <Target> (2,869)
Immunology & Inflammation related,Interleukins,MMP

>  <Form> (2,869)
free base

>  <CAS> (2,869)
495-02-3

>  <URL> (2,869)
https://www.selleckchem.com/products/auraptene.html

$$$$
S9057 Sinigrin.cdx
csChFnd80/02212513432D

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.8369    3.5228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6376    4.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563    2.1132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0494    4.2228    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    3.4771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0688    1.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    5.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.0827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2188    4.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348    6.3289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    6.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386    1.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348    7.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    7.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    8.4280    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4716    8.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    9.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217    9.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    7.2152    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2209    7.2717    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  6  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,870)
4507

>  <Formula> (2,870)
C10H16KNO9S2

>  <MolWeight> (2,870)
397.46364

>  <Cat> (2,870)
S9057

>  <Name> (2,870)
Sinigrin

>  <Synonyms> (2,870)
Allylglucosinolate, 2-Propenylglucosinolate

>  <Target> (2,870)
Fungal,Immunology & Inflammation related

>  <Form> (2,870)
free base

>  <CAS> (2,870)
3952-98-5

>  <URL> (2,870)
https://www.selleckchem.com/products/sinigrin.html

$$$$
S9058 Gallocatechin gallate.cdx
csChFnd80/02212513432D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 18  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  2  0  0  0  0
 18 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 22  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 30  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,871)
4508

>  <Formula> (2,871)
C22H18O11

>  <MolWeight> (2,871)
458.37172

>  <Cat> (2,871)
S9058

>  <Name> (2,871)
Gallocatechin gallate

>  <Synonyms> (2,871)
FG40482

>  <Target> (2,871)
Others

>  <Form> (2,871)
free base

>  <CAS> (2,871)
4233-96-9

>  <URL> (2,871)
https://www.selleckchem.com/products/gallocatechin-gallate.html

$$$$
S9061 Hydroxy safflor yellow A.cdx
csChFnd80/02212513432D

 43 46  0  0  0  0  0  0  0  0999 V2000
    3.6407   11.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277   11.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    9.6780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2139    8.9788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0019    9.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    7.5788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4239    5.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    7.5771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    5.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    4.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.7755    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1601    3.7036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6380    2.3877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0166    2.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374    1.3159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2153    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588    1.5599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4582    0.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809    2.8758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5023    3.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    2.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7815    3.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9599    3.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    5.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    4.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875    7.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    7.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    6.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3328    7.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5414    6.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5414    5.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7485    4.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3320    4.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    5.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4885    8.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0627    7.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    8.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    8.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3 43  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 43  1  0  0  0  0
 11 12  2  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  1  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 41  1  0  0  0  0
 30 31  1  0  0  0  0
 30 40  2  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 39  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 41 42  2  0  0  0  0
M  END
>  <Mol_ID> (2,872)
4511

>  <Formula> (2,872)
C27H32O16

>  <MolWeight> (2,872)
612.53338

>  <Cat> (2,872)
S9061

>  <Name> (2,872)
Hydroxy safflor yellow A

>  <Synonyms> (2,872)
2, 4-Di-b-D-glucopyranosyl-3, 4, 5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl-1-oxo-2-propen-1-yl)-2, 5-cyclohexadien-1-one; Safflomin A

>  <Target> (2,872)
Immunology & Inflammation related

>  <Form> (2,872)
free base

>  <CAS> (2,872)
78281-02-4

>  <URL> (2,872)
https://www.selleckchem.com/products/hydroxy-safflor-yellow-a.html

$$$$
S9063 Harringtonine.cdx
csChFnd80/02212513432D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.8853    2.8208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5234    3.1615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4689    1.5405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6132    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9061    3.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    2.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4248    4.5741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8441    0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8671    1.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214    5.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,873)
4512

>  <Formula> (2,873)
C28H37NO9

>  <MolWeight> (2,873)
531.59468

>  <Cat> (2,873)
S9063

>  <Name> (2,873)
Harringtonine

>  <Synonyms> (2,873)
FH15975

>  <Target> (2,873)
Antiviral

>  <Form> (2,873)
free base

>  <CAS> (2,873)
26833-85-2

>  <URL> (2,873)
https://www.selleckchem.com/products/harringtonine.html

$$$$
S9065 Songorine.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,874)
4514

>  <Formula> (2,874)
C22H31NO3

>  <MolWeight> (2,874)
357.48644

>  <Cat> (2,874)
S9065

>  <Name> (2,874)
Songorine

>  <Synonyms> (2,874)
FS145273

>  <Target> (2,874)
ADC Cytotoxin,GABA Receptor

>  <Form> (2,874)
free base

>  <CAS> (2,874)
509-24-0

>  <URL> (2,874)
https://www.selleckchem.com/products/songorine.html

$$$$
S9066 Specnuezhenide.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,875)
4515

>  <Formula> (2,875)
C31H42O17

>  <MolWeight> (2,875)
686.65498

>  <Cat> (2,875)
S9066

>  <Name> (2,875)
Specnuezhenide

>  <Synonyms> (2,875)
Nuezhenide

>  <Target> (2,875)
Others

>  <Form> (2,875)
free base

>  <CAS> (2,875)
449733-84-0

>  <URL> (2,875)
https://www.selleckchem.com/products/specnuezhenide.html

$$$$
S9070 Isoxanthohumol.cdx
csChFnd80/02212513432D

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   10.8662    2.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  1  0  0  0
  9 12  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,876)
4518

>  <Formula> (2,876)
C21H22O5

>  <MolWeight> (2,876)
354.39638

>  <Cat> (2,876)
S9070

>  <Name> (2,876)
Isoxanthohumol

>  <Synonyms> (2,876)
FI45719

>  <Target> (2,876)
HSV

>  <Form> (2,876)
free base

>  <CAS> (2,876)
70872-29-6

>  <URL> (2,876)
https://www.selleckchem.com/products/isoxanthohumol.html

$$$$
S9072 Sweroside.cdx
csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2123    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  1  1  0  0  0  0
 11  1  1  0  0  0  0
  2 10  1  1  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  1  0  0  0  0
  3 18  1  6  0  0  0
  4 19  1  1  0  0  0
  9  4  1  0  0  0  0
 12  5  1  0  0  0  0
  6 14  1  0  0  0  0
  6 10  1  1  0  0  0
  6 13  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 23  8  1  0  0  0  0
  8 26  1  1  0  0  0
  9 12  1  0  0  0  0
  9 21  1  6  0  0  0
 15 11  1  0  0  0  0
 17 11  2  0  0  0  0
 12 24  1  1  0  0  0
 14 16  1  6  0  0  0
 22 15  1  0  0  0  0
 20 16  2  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,877)
4520

>  <Formula> (2,877)
C16H22O9

>  <MolWeight> (2,877)
358.34048

>  <Cat> (2,877)
S9072

>  <Name> (2,877)
Sweroside

>  <Synonyms> (2,877)
FS73846

>  <Target> (2,877)
Fungal,Immunology & Inflammation related

>  <Form> (2,877)
free base

>  <CAS> (2,877)
14215-86-2

>  <URL> (2,877)
https://www.selleckchem.com/products/sweroside.html

$$$$
S9075 Mulberroside A.cdx
csChFnd80/02212513432D

 40 43  0  0  0  0  0  0  0  0999 V2000
    6.0621    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9743    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1868    5.5998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3992    6.2998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3992    7.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117    5.5998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8242    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117    4.1998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8242    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3992    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1868    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3992    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
  2 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 30 38  1  0  0  0  0
 30 29  1  1  0  0  0
 25 29  1  0  0  0  0
 21 22  1  0  0  0  0
 15 20  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,878)
4522

>  <Formula> (2,878)
C26H32O14

>  <MolWeight> (2,878)
568.52388

>  <Cat> (2,878)
S9075

>  <Name> (2,878)
Mulberroside A

>  <Synonyms> (2,878)
FM74212

>  <Target> (2,878)
Caspase,ERK,Interleukins,JNK,NF-¦ÊB,p38 MAPK,TNF-alpha

>  <Form> (2,878)
free base

>  <CAS> (2,878)
102841-42-9

>  <URL> (2,878)
https://www.selleckchem.com/products/mulberroside-a.html

$$$$
S9078 Epigoitrin.cdx
csChFnd80/02212513432D

  8  8  0  0  0  0  0  0  0  0999 V2000
    3.4213    0.8293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2829    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    2.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802    0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    2.1655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,879)
4525

>  <Formula> (2,879)
C5H7NOS

>  <MolWeight> (2,879)
129.18018

>  <Cat> (2,879)
S9078

>  <Name> (2,879)
Epigoitrin

>  <Synonyms> (2,879)
Goitrin, BA-51-090278

>  <Target> (2,879)
Antiviral

>  <Form> (2,879)
free base

>  <CAS> (2,879)
1072-93-1

>  <URL> (2,879)
https://www.selleckchem.com/products/epigoitrin.html

$$$$
S9080 Anhydroicaritin.cdx
csChFnd80/02212513432D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    5.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    5.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
  1 22  1  0  0  0  0
  6 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,880)
4526

>  <Formula> (2,880)
C21H20O6

>  <MolWeight> (2,880)
368.3799

>  <Cat> (2,880)
S9080

>  <Name> (2,880)
Anhydroicaritin

>  <Synonyms> (2,880)
Cycloicaritin

>  <Target> (2,880)
Others

>  <Form> (2,880)
free base

>  <CAS> (2,880)
118525-40-9

>  <URL> (2,880)
https://www.selleckchem.com/products/anhydroicaritin.html

$$$$
S9082 Manninotriose.cdx
csChFnd80/02212513432D

 35 36  0  0  0  0  0  0  0  0999 V2000
    4.1999    8.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    6.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5856    3.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070   10.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    6.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071   10.9264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3928    6.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7856    3.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3785    1.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6140   13.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4070   10.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,881)
4527

>  <Formula> (2,881)
C18H32O16

>  <MolWeight> (2,881)
504.43708

>  <Cat> (2,881)
S9082

>  <Name> (2,881)
Manninotriose

>  <Target> (2,881)
Others

>  <Form> (2,881)
free base

>  <CAS> (2,881)
13382-86-0

>  <URL> (2,881)
https://www.selleckchem.com/products/manninotriose.html

$$$$
S9083 Rhapontin.cdx
csChFnd80/02212513432D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (2,882)
4528

>  <Formula> (2,882)
C21H24O9

>  <MolWeight> (2,882)
420.40986

>  <Cat> (2,882)
S9083

>  <Name> (2,882)
Rhapontin

>  <Synonyms> (2,882)
Ponticin, Rhaponticin, Rhapontigenin glucoside

>  <Target> (2,882)
Immunology & Inflammation related

>  <Form> (2,882)
free base

>  <CAS> (2,882)
155-58-8

>  <URL> (2,882)
https://www.selleckchem.com/products/rhapontin.html

$$$$
S9084 Rhoifolin.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,883)
4529

>  <Formula> (2,883)
C27H30O14

>  <MolWeight> (2,883)
578.5187

>  <Cat> (2,883)
S9084

>  <Name> (2,883)
Rhoifolin

>  <Synonyms> (2,883)
Rhoifoloside, Apigenin 7-O-neohesperidoside, Apigenin-7-O-rhamnoglucoside

>  <Target> (2,883)
Anti-infection,Immunology & Inflammation related

>  <Form> (2,883)
free base

>  <CAS> (2,883)
17306-46-6

>  <URL> (2,883)
https://www.selleckchem.com/products/rhoifolin.html

$$$$
S9085 Corynoline.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,884)
4530

>  <Formula> (2,884)
C21H21NO5

>  <MolWeight> (2,884)
367.39514

>  <Cat> (2,884)
S9085

>  <Name> (2,884)
Corynoline

>  <Target> (2,884)
Immunology & Inflammation related

>  <Form> (2,884)
free base

>  <CAS> (2,884)
18797-79-0

>  <URL> (2,884)
https://www.selleckchem.com/products/corynoline.html

$$$$
S9086 Dihydrocapsaicin.cdx
csChFnd80/02212513432D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.6423    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,885)
4531

>  <Formula> (2,885)
C18H29NO3

>  <MolWeight> (2,885)
307.42776

>  <Cat> (2,885)
S9086

>  <Name> (2,885)
Dihydrocapsaicin

>  <Synonyms> (2,885)
6,7-Dihydrocapsaicin, 8-Methyl-N-vanillylnonanamide, CCRIS1589

>  <Target> (2,885)
TRP Channel

>  <Form> (2,885)
free base

>  <CAS> (2,885)
19408-84-5

>  <URL> (2,885)
https://www.selleckchem.com/products/dihydrocapsaicin.html

$$$$
S9088 Calycosin-7-O-beta-D-glucoside.cdx
csChFnd80/02212513432D

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  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,886)
4533

>  <Formula> (2,886)
C22H22O10

>  <MolWeight> (2,886)
446.40408

>  <Cat> (2,886)
S9088

>  <Name> (2,886)
Calycosin-7-O-beta-D-glucoside

>  <Target> (2,886)
Immunology & Inflammation related

>  <Form> (2,886)
free base

>  <CAS> (2,886)
20633-67-4

>  <URL> (2,886)
https://www.selleckchem.com/products/calycosin-7-o-beta-d-glucoside.html

$$$$
S9090 Corilagin.cdx
csChFnd80/02212513432D

 45 49  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,887)
4535

>  <Formula> (2,887)
C27H22O18

>  <MolWeight> (2,887)
634.45278

>  <Cat> (2,887)
S9090

>  <Name> (2,887)
Corilagin

>  <Target> (2,887)
Immunology & Inflammation related,TNF-alpha

>  <Form> (2,887)
free base

>  <CAS> (2,887)
23094-69-1

>  <URL> (2,887)
https://www.selleckchem.com/products/corilagin.html

$$$$
S9091 10-Gingerol.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,888)
4536

>  <Formula> (2,888)
C21H34O4

>  <MolWeight> (2,888)
350.49226

>  <Cat> (2,888)
S9091

>  <Name> (2,888)
10-Gingerol

>  <Target> (2,888)
Immunology & Inflammation related

>  <Form> (2,888)
free base

>  <CAS> (2,888)
23513-15-7

>  <URL> (2,888)
https://www.selleckchem.com/products/10-gingerol.html

$$$$
S9093 Nardosinone.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,889)
4538

>  <Formula> (2,889)
C15H22O3

>  <MolWeight> (2,889)
250.33338

>  <Cat> (2,889)
S9093

>  <Name> (2,889)
Nardosinone

>  <Target> (2,889)
Others

>  <Form> (2,889)
free base

>  <CAS> (2,889)
23720-80-1

>  <URL> (2,889)
https://www.selleckchem.com/products/nardosinone.html

$$$$
S9094 Pogostone.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,890)
4539

>  <Formula> (2,890)
C12H16O4

>  <MolWeight> (2,890)
224.25304

>  <Cat> (2,890)
S9094

>  <Name> (2,890)
Pogostone

>  <Target> (2,890)
Anti-infection

>  <Form> (2,890)
free base

>  <CAS> (2,890)
23800-56-8

>  <URL> (2,890)
https://www.selleckchem.com/products/pogostone.html

$$$$
S9095 Senegenin.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,891)
4540

>  <Formula> (2,891)
C30H45ClO6

>  <MolWeight> (2,891)
537.1277

>  <Cat> (2,891)
S9095

>  <Name> (2,891)
Senegenin

>  <Synonyms> (2,891)
Tenuigenin

>  <Target> (2,891)
Immunology & Inflammation related

>  <Form> (2,891)
free base

>  <CAS> (2,891)
2469-34-3

>  <URL> (2,891)
https://www.selleckchem.com/products/senegenin.html

$$$$
S9097 Alisol B Acetate.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,892)
4541

>  <Formula> (2,892)
C32H50O5

>  <MolWeight> (2,892)
514.7364

>  <Cat> (2,892)
S9097

>  <Name> (2,892)
Alisol B Acetate

>  <Target> (2,892)
Caspase

>  <Form> (2,892)
free base

>  <CAS> (2,892)
26575-95-1

>  <URL> (2,892)
https://www.selleckchem.com/products/alisol-b-acetate.html

$$$$
S9100 Fraxinellone.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,893)
4544

>  <Formula> (2,893)
C14H16O3

>  <MolWeight> (2,893)
232.27504

>  <Cat> (2,893)
S9100

>  <Name> (2,893)
Fraxinellone

>  <Target> (2,893)
Immunology & Inflammation related

>  <Form> (2,893)
free base

>  <CAS> (2,893)
28808-62-0

>  <URL> (2,893)
https://www.selleckchem.com/products/fraxinellone.html

$$$$

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M  END
>  <Mol_ID> (2,894)
4545

>  <Formula> (2,894)
C20H28O5

>  <MolWeight> (2,894)
348.43332

>  <Cat> (2,894)
S9101

>  <Name> (2,894)
Ingenol

>  <Target> (2,894)
PKC

>  <Form> (2,894)
free base

>  <CAS> (2,894)
30220-46-3

>  <URL> (2,894)
https://www.selleckchem.com/products/ingenol.html

$$$$
S9102 Magnolin.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,895)
4546

>  <Formula> (2,895)
C23H28O7

>  <MolWeight> (2,895)
416.46422

>  <Cat> (2,895)
S9102

>  <Name> (2,895)
Magnolin

>  <Target> (2,895)
ERK

>  <Form> (2,895)
free Base

>  <CAS> (2,895)
31008-18-1

>  <URL> (2,895)
https://www.selleckchem.com/products/magnolin.html

$$$$
S9106 Eleutheroside E.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,896)
4548

>  <Formula> (2,896)
C34H46O18

>  <MolWeight> (2,896)
742.71824

>  <Cat> (2,896)
S9106

>  <Name> (2,896)
Eleutheroside E

>  <Target> (2,896)
Immunology & Inflammation related,NF-¦ÊB

>  <Form> (2,896)
free base

>  <CAS> (2,896)
39432-56-9

>  <URL> (2,896)
https://www.selleckchem.com/products/eleutheroside-e.html

$$$$
S9107 Glycitein.cdx
csChFnd80/02212513432D

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    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 14  1  0  0  0  0
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 13 17  1  0  0  0  0
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M  END
>  <Mol_ID> (2,897)
4549

>  <Formula> (2,897)
C16H12O5

>  <MolWeight> (2,897)
284.26348

>  <Cat> (2,897)
S9107

>  <Name> (2,897)
Glycitein

>  <Target> (2,897)
ROS

>  <Form> (2,897)
free base

>  <CAS> (2,897)
40957-83-3

>  <URL> (2,897)
https://www.selleckchem.com/products/glycitein.html

$$$$
S9108 Timosaponin A3.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,898)
4550

>  <Formula> (2,898)
C39H64O13

>  <MolWeight> (2,898)
740.91766

>  <Cat> (2,898)
S9108

>  <Name> (2,898)
Timosaponin A3

>  <Synonyms> (2,898)
Filiferin B, AneMarsaponin A3

>  <Target> (2,898)
Others

>  <Form> (2,898)
free base

>  <CAS> (2,898)
41059-79-4

>  <URL> (2,898)
https://www.selleckchem.com/products/timosaponin-a3.html

$$$$
S9110 Morin.cdx
csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,899)
4552

>  <Formula> (2,899)
C15H10O7

>  <MolWeight> (2,899)
302.2357

>  <Cat> (2,899)
S9110

>  <Name> (2,899)
Morin

>  <Synonyms> (2,899)
Al-Morin, Aurantica, Calico Yellow, Toxylon pomiferum

>  <Target> (2,899)
Others

>  <Form> (2,899)
free base

>  <CAS> (2,899)
480-16-0

>  <URL> (2,899)
https://www.selleckchem.com/products/morin.html

$$$$
S9111 Isorhamnetin.cdx
csChFnd80/02212513432D

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 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,900)
4553

>  <Formula> (2,900)
C16H12O7

>  <MolWeight> (2,900)
316.26228

>  <Cat> (2,900)
S9111

>  <Name> (2,900)
Isorhamnetin

>  <Synonyms> (2,900)
3-methylquercetin, 3'-Methoxyquercetin, Isorhamnetol

>  <Target> (2,900)
Tyrosinase

>  <Form> (2,900)
free base

>  <CAS> (2,900)
480-19-3

>  <URL> (2,900)
https://www.selleckchem.com/products/isorhamnetin.html

$$$$
S9112 Kaempferitrin.cdx
csChFnd80/02212513432D

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   13.3225    7.0159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,901)
4554

>  <Formula> (2,901)
C27H30O14

>  <MolWeight> (2,901)
578.5187

>  <Cat> (2,901)
S9112

>  <Name> (2,901)
Kaempferitrin

>  <Synonyms> (2,901)
Lespenefril, Lespedin, Lespenephryl, Kaempferol 3,7-dirhamnoside

>  <Target> (2,901)
Anti-infection,Immunology & Inflammation related

>  <Form> (2,901)
free base

>  <CAS> (2,901)
482-38-2

>  <URL> (2,901)
https://www.selleckchem.com/products/kaempferitrin.html

$$$$
S9113 Ononin.cdx
csChFnd80/02212513432D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,902)
4555

>  <Formula> (2,902)
C22H22O9

>  <MolWeight> (2,902)
430.40468

>  <Cat> (2,902)
S9113

>  <Name> (2,902)
Ononin

>  <Synonyms> (2,902)
Formononetin glucoside, Formononetin 7-O-glucoside

>  <Target> (2,902)
Anti-infection,Immunology & Inflammation related

>  <Form> (2,902)
free base

>  <CAS> (2,902)
486-62-4

>  <URL> (2,902)
https://www.selleckchem.com/products/ononin.html

$$$$
S9114 Polyphyllin I.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,903)
4556

>  <Formula> (2,903)
C44H70O16

>  <MolWeight> (2,903)
855.017

>  <Cat> (2,903)
S9114

>  <Name> (2,903)
Polyphyllin I

>  <Target> (2,903)
JNK

>  <Form> (2,903)
free base

>  <CAS> (2,903)
50773-41-6

>  <URL> (2,903)
https://www.selleckchem.com/products/polyphyllin-i.html

$$$$
S9115 Wogonoside.cdx
csChFnd80/02212513432D

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    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
 13  1  1  0  0  0  0
  2  5  1  0  0  0  0
  9  2  1  0  0  0  0
  2 18  1  1  0  0  0
  7  3  1  0  0  0  0
 15  3  1  0  0  0  0
  4 16  1  1  0  0  0
  5  4  1  0  0  0  0
  8  4  1  0  0  0  0
 10  6  1  0  0  0  0
 19  7  2  0  0  0  0
  7 12  1  0  0  0  0
 11  8  1  0  0  0  0
  8 22  1  6  0  0  0
  9 23  1  6  0  0  0
  9 11  1  0  0  0  0
 12 10  2  0  0  0  0
 20 10  1  0  0  0  0
 11 24  1  1  0  0  0
 14 13  2  0  0  0  0
 26 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 25 15  1  0  0  0  0
 17 15  2  0  0  0  0
 21 18  2  0  0  0  0
 27 18  1  0  0  0  0
 28 20  1  0  0  0  0
 29 20  2  0  0  0  0
 30 26  1  0  0  0  0
 32 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 31  2  0  0  0  0
 33 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,904)
4557

>  <Formula> (2,904)
C22H20O11

>  <MolWeight> (2,904)
460.3876

>  <Cat> (2,904)
S9115

>  <Name> (2,904)
Wogonoside

>  <Synonyms> (2,904)
Oroxindin, Wogonin 7-O-glucuronide, Glychionide B

>  <Target> (2,904)
Immunology & Inflammation related

>  <Form> (2,904)
free base

>  <CAS> (2,904)
51059-44-0

>  <URL> (2,904)
https://www.selleckchem.com/products/wogonoside.html

$$$$
S9120 Scutellarein.cdx
csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6532    2.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    4.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710    2.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462    2.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    2.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    4.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389    6.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    4.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    6.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    2.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3065    0.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7313    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9490    0.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,905)
4560

>  <Formula> (2,905)
C15H10O6

>  <MolWeight> (2,905)
286.2363

>  <Cat> (2,905)
S9120

>  <Name> (2,905)
Scutellarein

>  <Synonyms> (2,905)
6-Hydroxyapigenin

>  <Target> (2,905)
Antiviral,Immunology & Inflammation related

>  <Form> (2,905)
free base/salt 

>  <CAS> (2,905)
529-53-3

>  <URL> (2,905)
https://www.selleckchem.com/products/scutellarein.html

$$$$
S9122 Tectorigenin.cdx
csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8473    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473    0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    2.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    0.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2879    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    4.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    4.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2879    0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011    2.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    2.8193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    0.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011    4.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    4.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    2.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    4.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    4.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,906)
4562

>  <Formula> (2,906)
C16H12O6

>  <MolWeight> (2,906)
300.26288

>  <Cat> (2,906)
S9122

>  <Name> (2,906)
Tectorigenin

>  <Target> (2,906)
Bacterial,Estrogen/progestogen Receptor

>  <Form> (2,906)
free base

>  <CAS> (2,906)
548-77-6

>  <URL> (2,906)
https://www.selleckchem.com/products/tectorigenin.html

$$$$
S9123 Eriodictyol.cdx
csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,907)
4563

>  <Formula> (2,907)
C15H12O6

>  <MolWeight> (2,907)
288.25218

>  <Cat> (2,907)
S9123

>  <Name> (2,907)
Eriodictyol

>  <Target> (2,907)
Immunology & Inflammation related

>  <Form> (2,907)
free base

>  <CAS> (2,907)
552-58-9

>  <URL> (2,907)
https://www.selleckchem.com/products/eriodictyol.html

$$$$
S9125 Apigetrin.cdx
csChFnd80/02212513432D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4248    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
  5 11  2  0  0  0  0
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  1 13  1  0  0  0  0
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 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 21 29  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,908)
4564

>  <Formula> (2,908)
C21H20O10

>  <MolWeight> (2,908)
432.3775

>  <Cat> (2,908)
S9125

>  <Name> (2,908)
Apigetrin

>  <Synonyms> (2,908)
Cosmetin, Cosmosioside, Thalictiin, Cosmosin, Apigenin 7-glucoside

>  <Target> (2,908)
Immunology & Inflammation related

>  <Form> (2,908)
free base

>  <CAS> (2,908)
578-74-5

>  <URL> (2,908)
https://www.selleckchem.com/products/apigetrin.html

$$$$
S9126 Schizandrol B.cdx
csChFnd80/02212513432D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.0896    6.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896    5.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0828    7.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    6.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0828    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105    4.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7186    8.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4939    7.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    8.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233    2.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    3.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604    9.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4838    6.3881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1348    8.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    2.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    5.0255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0218    2.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581   10.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3746   10.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068    0.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0653    3.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9933    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0754    7.6516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3582    5.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    4.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  6  0  0  0
 14 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  6  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 22 26  1  0  0  0  0
 14 27  1  1  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,909)
4565

>  <Formula> (2,909)
C23H28O7

>  <MolWeight> (2,909)
416.46422

>  <Cat> (2,909)
S9126

>  <Name> (2,909)
Schizandrol B

>  <Synonyms> (2,909)
Gomisin A, Besigomsin, Wuweizi alcohol B, Gamma-Schisandrin

>  <Target> (2,909)
Others

>  <Form> (2,909)
free base

>  <CAS> (2,909)
58546-54-6

>  <URL> (2,909)
https://www.selleckchem.com/products/schizandrol-b.html

$$$$
S9127 Carnosol.cdx
csChFnd80/02212513432D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4021    3.6845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5901    4.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    2.2887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6433    2.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    4.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    3.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602    5.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971    1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    1.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3279    1.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0029    3.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087    3.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    2.3309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9611    4.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7654    6.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    6.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9696    5.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    8.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4075    6.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8510    5.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4033    8.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081    0.8188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 13 10  1  1  0  0  0
 12 17  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,910)
4566

>  <Formula> (2,910)
C20H26O4

>  <MolWeight> (2,910)
330.41804

>  <Cat> (2,910)
S9127

>  <Name> (2,910)
Carnosol

>  <Target> (2,910)
Immunology & Inflammation related

>  <Form> (2,910)
free base

>  <CAS> (2,910)
5957-80-2

>  <URL> (2,910)
https://www.selleckchem.com/products/carnosol.html

$$$$
S9132 Harpagide.cdx
csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8498    5.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.9802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.2802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    5.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.3802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.0802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    7.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.8802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0703    3.1738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0703    1.7737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8530    1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3932    1.3340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2219    2.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4039    3.6012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6163    4.3012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4039    5.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8181    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
  2 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
 13  1  1  1  0  0  0
 21 22  1  1  0  0  0
 15 23  1  1  0  0  0
 14 24  1  1  0  0  0
 21 25  1  6  0  0  0
 19 26  1  1  0  0  0
M  END
>  <Mol_ID> (2,911)
4569

>  <Formula> (2,911)
C15H24O10

>  <MolWeight> (2,911)
364.34506

>  <Cat> (2,911)
S9132

>  <Name> (2,911)
Harpagide

>  <Target> (2,911)
Immunology & Inflammation related

>  <Form> (2,911)
free base

>  <CAS> (2,911)
6926-08-5

>  <URL> (2,911)
https://www.selleckchem.com/products/harpagide.html

$$$$
S9133 Chicoric acid.cdx
csChFnd80/02212513432D

 34 35  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 29  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,912)
4570

>  <Formula> (2,912)
C22H18O12

>  <MolWeight> (2,912)
474.37112

>  <Cat> (2,912)
S9133

>  <Name> (2,912)
Chicoric acid

>  <Synonyms> (2,912)
Dicaffeoyltartaric acid

>  <Target> (2,912)
Others

>  <Form> (2,912)
free base

>  <CAS> (2,912)
70831-56-0

>  <URL> (2,912)
https://www.selleckchem.com/products/chicoric-acid.html

$$$$
S9135 Artemisic acid.cdx
csChFnd80/02212513432D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6390    3.5143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4260    4.2096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390    2.0934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8293    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    5.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    1.3944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8293    1.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    6.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    7.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    4.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    0.6990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  6  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  6  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
M  END
>  <Mol_ID> (2,913)
4572

>  <Formula> (2,913)
C15H22O2

>  <MolWeight> (2,913)
234.33398

>  <Cat> (2,913)
S9135

>  <Name> (2,913)
Artemisic acid

>  <Synonyms> (2,913)
Artemisinic acid

>  <Target> (2,913)
Bacterial

>  <Form> (2,913)
free base

>  <CAS> (2,913)
80286-58-4

>  <URL> (2,913)
https://www.selleckchem.com/products/artemisic-acid.html

$$$$
S9136 Neochlorogenic acid.cdx
csChFnd80/02212513432D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2119    5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4202    3.4991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6279    4.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6284    5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    6.3081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5172    7.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    7.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028    7.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    8.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8404    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2649    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    5.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    3.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1052    3.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1115    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8992    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6797    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8992    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3239    1.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  6  0  0  0
  3  4  1  0  0  0  0
  3 11  1  1  0  0  0
  4 13  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,914)
4573

>  <Formula> (2,914)
C16H18O9

>  <MolWeight> (2,914)
354.30872

>  <Cat> (2,914)
S9136

>  <Name> (2,914)
Neochlorogenic acid

>  <Synonyms> (2,914)
Neochlorogenate, 5-O-Caffeoylquinic acid

>  <Target> (2,914)
Antiviral,Bacterial,Immunology & Inflammation related

>  <Form> (2,914)
free base

>  <CAS> (2,914)
906-33-2

>  <URL> (2,914)
https://www.selleckchem.com/products/neochlorogenic-acid.html

$$$$
S9137 Erianin.cdx
csChFnd80/02212513432D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
 12  1  1  0  0  0  0
  5  2  1  0  0  0  0
 13  2  1  0  0  0  0
  6  3  2  0  0  0  0
 14  3  1  0  0  0  0
  4  9  1  0  0  0  0
  7  4  2  0  0  0  0
 15  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
 19  7  1  0  0  0  0
  7 10  1  0  0  0  0
 16  8  1  0  0  0  0
  9 11  2  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 17 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 18 16  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,915)
4574

>  <Formula> (2,915)
C18H22O5

>  <MolWeight> (2,915)
318.36428

>  <Cat> (2,915)
S9137

>  <Name> (2,915)
Erianin

>  <Target> (2,915)
IDO/TDO

>  <Form> (2,915)
free base

>  <CAS> (2,915)
95041-90-0

>  <URL> (2,915)
https://www.selleckchem.com/products/erianin.html

$$$$
S9138 Picfeltarraenin IA.cdx
csChFnd80/02212513432D

 57 63  0  0  0  0  0  0  0  0999 V2000
    8.4828    7.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7005    5.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113    6.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113    7.6965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7005    8.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1221    5.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3400    6.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3400    7.6965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1221    8.3993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5508    8.3993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5508    9.7980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3400   10.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1221    9.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8799    7.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7081    9.1021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8799   10.2294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.1006   12.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2856   10.2294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0657   13.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8325   12.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5911   11.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4658   13.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113   10.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6969   11.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1221    7.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3400    9.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2108    2.1017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6325    2.1017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  5 20  1  6  0  0  0
 11 21  1  6  0  0  0
 16 22  1  6  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  2  0  0  0  0
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 27 23  1  0  0  0  0
 23 28  1  1  0  0  0
 17 29  1  6  0  0  0
 27 30  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 14 34  2  0  0  0  0
 12 35  1  1  0  0  0
 10 36  1  1  0  0  0
  9 37  1  1  0  0  0
  2 38  1  6  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 42 43  1  0  0  0  0
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 43 45  1  1  0  0  0
 42 46  1  6  0  0  0
 44 47  1  6  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 48  1  0  0  0  0
 50 54  1  6  0  0  0
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 51 57  1  1  0  0  0
M  END
>  <Mol_ID> (2,916)
4575

>  <Formula> (2,916)
C41H62O13

>  <MolWeight> (2,916)
762.92318

>  <Cat> (2,916)
S9138

>  <Name> (2,916)
Picfeltarraenin IA

>  <Target> (2,916)
AChR,Complement System

>  <Form> (2,916)
free base

>  <CAS> (2,916)
97230-47-2

>  <URL> (2,916)
https://www.selleckchem.com/products/picfeltarraenin-ia.html

$$$$
S9140 Pulegone.cdx
csChFnd80/02212513432D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
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  6  7  2  0  0  0  0
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  7  9  1  0  0  0  0
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  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,917)
4577

>  <Formula> (2,917)
C10H16O

>  <MolWeight> (2,917)
152.23344

>  <Cat> (2,917)
S9140

>  <Name> (2,917)
Pulegone

>  <Target> (2,917)
TRP Channel

>  <Form> (2,917)
free base

>  <CAS> (2,917)
89-82-7

>  <URL> (2,917)
https://www.selleckchem.com/products/pulegone.html

$$$$
S9141 Berbamine.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,918)
4578

>  <Formula> (2,918)
C37H40N2O6

>  <MolWeight> (2,918)
608.7233

>  <Cat> (2,918)
S9141

>  <Name> (2,918)
Berbamine

>  <Synonyms> (2,918)
BA, BBM

>  <Target> (2,918)
Apoptosis related,Bcr-Abl,CaMK,NF-¦ÊB

>  <Form> (2,918)
free base

>  <CAS> (2,918)
478-61-5

>  <URL> (2,918)
https://www.selleckchem.com/products/berbamine.html

$$$$
S9148 Peiminine.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,919)
4582

>  <Formula> (2,919)
C27H43NO3

>  <MolWeight> (2,919)
429.63522

>  <Cat> (2,919)
S9148

>  <Name> (2,919)
Peiminine

>  <Synonyms> (2,919)
Verticinone, Zhebeinone, Raddeanine

>  <Target> (2,919)
Immunology & Inflammation related

>  <Form> (2,919)
free base

>  <CAS> (2,919)
18059-10-4

>  <URL> (2,919)
https://www.selleckchem.com/products/peiminine.html

$$$$
S9150 Daurisoline.cdx
csChFnd80/02212513432D

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 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 31  2  0  0  0  0
 32 30  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  2  0  0  0  0
 37 40  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Mol_ID> (2,920)
4584

>  <Formula> (2,920)
C37H42N2O6

>  <MolWeight> (2,920)
610.73918

>  <Cat> (2,920)
S9150

>  <Name> (2,920)
Daurisoline

>  <Target> (2,920)
Autophagy

>  <Form> (2,920)
free base

>  <CAS> (2,920)
70553-76-3

>  <URL> (2,920)
https://www.selleckchem.com/products/daurisoline.html

$$$$
S9153 Betulinicaldehyde.cdx
csChFnd80/02212513432D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.1947    3.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    1.9927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    4.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    3.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6013    2.0213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8265    1.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8041    4.1223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0291    3.4156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0344    6.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102    5.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    4.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2959    2.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2038    7.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7898    7.6051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8805    8.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3477    9.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5040    8.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
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  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  1  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  6  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 19  1  6  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 16  1  1  0  0  0
 21 11  1  0  0  0  0
 11 12  1  0  0  0  0
 21 17  1  1  0  0  0
 22 18  1  6  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 28  1  0  0  0  0
 28 25  1  1  0  0  0
 25 35  2  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 31 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,921)
4587

>  <Formula> (2,921)
C30H48O2

>  <MolWeight> (2,921)
440.70092

>  <Cat> (2,921)
S9153

>  <Name> (2,921)
Betulinicaldehyde

>  <Synonyms> (2,921)
Betulinal, Betunal

>  <Target> (2,921)
Others

>  <Form> (2,921)
free base

>  <CAS> (2,921)
13159-28-9

>  <URL> (2,921)
https://www.selleckchem.com/products/betulinicaldehyde.html

$$$$
S9154 Chelidonine.cdx
csChFnd80/02212513432D

 28 33  0  0  0  0  0  0  0  0999 V2000
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6818    5.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
  7 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,922)
4588

>  <Formula> (2,922)
C20H19NO5

>  <MolWeight> (2,922)
353.36856

>  <Cat> (2,922)
S9154

>  <Name> (2,922)
Chelidonine

>  <Synonyms> (2,922)
Stylophorin, Helidonine

>  <Target> (2,922)
AChR

>  <Form> (2,922)
free base

>  <CAS> (2,922)
476-32-4

>  <URL> (2,922)
https://www.selleckchem.com/products/chelidonine.html

$$$$
S9159 Momordin Ic.cdx
csChFnd80/02212513432D

 59 65  0  0  0  0  0  0  0  0999 V2000
    1.3599    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7743    2.0963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9791    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1976    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0668    6.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 57  2  0  0  0  0
 11 12  1  0  0  0  0
 41 58  1  0  0  0  0
 13 14  1  0  0  0  0
 41 59  2  0  0  0  0
M  END
>  <Mol_ID> (2,923)
4590

>  <Formula> (2,923)
C41H64O13

>  <MolWeight> (2,923)
764.93906

>  <Cat> (2,923)
S9159

>  <Name> (2,923)
momordin-Ic

>  <Target> (2,923)
SUMO

>  <Form> (2,923)
free base

>  <CAS> (2,923)
96990-18-0

>  <URL> (2,923)
https://www.selleckchem.com/products/momordin-ic.html

$$$$
S9160 Ziyu-glycoside I.cdx
csChFnd80/02212513432D

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   18.1789    7.6962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   19.3943    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8187    5.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6031    3.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    3.5033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10  5  1  0  0  0  0
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 18 12  1  0  0  0  0
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 17 22  1  1  0  0  0
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 18 30  1  1  0  0  0
 27 31  1  1  0  0  0
 27 32  1  6  0  0  0
  4 33  1  6  0  0  0
 22 34  1  0  0  0  0
 22 35  2  0  0  0  0
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 39 40  1  0  0  0  0
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 38 34  1  1  0  0  0
 42 44  1  1  0  0  0
 40 45  1  1  0  0  0
 43 46  1  6  0  0  0
 41 47  1  6  0  0  0
 45 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
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 49 19  1  1  0  0  0
 53 55  1  1  0  0  0
 52 56  1  1  0  0  0
 54 57  1  6  0  0  0
M  END
>  <Mol_ID> (2,924)
4591

>  <Formula> (2,924)
C41H66O13

>  <MolWeight> (2,924)
766.95494

>  <Cat> (2,924)
S9160

>  <Name> (2,924)
Ziyu-glycoside I

>  <Target> (2,924)
Others

>  <Form> (2,924)
free base

>  <CAS> (2,924)
35286-58-9

>  <URL> (2,924)
https://www.selleckchem.com/products/ziyu-glycoside-i.html

$$$$
S9162 Rubimaillin.cdx
csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.7915    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    4.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978    6.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0112    3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    3.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2044    5.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925    7.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772    5.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2108    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793    4.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8045    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
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  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
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 14 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,925)
4592

>  <Formula> (2,925)
C17H16O4

>  <MolWeight> (2,925)
284.30654

>  <Cat> (2,925)
S9162

>  <Name> (2,925)
Rubimaillin

>  <Synonyms> (2,925)
Mollugin

>  <Target> (2,925)
Acyltransferase

>  <Form> (2,925)
free base

>  <CAS> (2,925)
55481-88-4

>  <URL> (2,925)
https://www.selleckchem.com/products/rubimaillin.html

$$$$
S9163 Rhapontigenin.cdx
csChFnd80/02212513432D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  2  0  0  0  0
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  5  9  1  0  0  0  0
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 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,926)
4593

>  <Formula> (2,926)
C15H14O4

>  <MolWeight> (2,926)
258.26926

>  <Cat> (2,926)
S9163

>  <Name> (2,926)
Rhapontigenin

>  <Synonyms> (2,926)
Protigenin

>  <Target> (2,926)
P450 (e.g. CYP17)

>  <Form> (2,926)
free base

>  <CAS> (2,926)
500-65-2

>  <URL> (2,926)
https://www.selleckchem.com/products/rhapontigenin.html

$$$$
S9164 Curdione.cdx
csChFnd80/02212513432D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    3.5511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4085    1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8227    1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6208    3.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 13  1  6  0  0  0
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M  END
>  <Mol_ID> (2,927)
4594

>  <Formula> (2,927)
C15H24O2

>  <MolWeight> (2,927)
236.34986

>  <Cat> (2,927)
S9164

>  <Name> (2,927)
Curdione

>  <Target> (2,927)
Others

>  <Form> (2,927)
free base

>  <CAS> (2,927)
13657-68-6

>  <URL> (2,927)
https://www.selleckchem.com/products/curdione.html

$$$$
S9166 Griffonilide.cdx
csChFnd80/02212513432D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4368    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5694    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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61371-55-9

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https://www.selleckchem.com/products/griffonilide.html

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S9167 Columbin.cdx
csChFnd80/02212513432D

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free base

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546-97-4

>  <URL> (2,929)
https://www.selleckchem.com/products/columbin.html

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S9178 Sinapine thiocyanate.cdx
csChFnd80/02212513432D

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>  <Name> (2,930)
Sinapine thiocyanate

>  <Target> (2,930)
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free base

>  <CAS> (2,930)
7431-77-8

>  <URL> (2,930)
https://www.selleckchem.com/products/sinapine-thiocyanate.html

$$$$
S9180 Tussilagone.cdx
csChFnd80/02212513432D

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free base

>  <CAS> (2,931)
104012-37-5

>  <URL> (2,931)
https://www.selleckchem.com/products/tussilagone.html

$$$$
S9181 Periplocin.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,932)
4607

>  <Formula> (2,932)
C36H56O13

>  <MolWeight> (2,932)
696.82204

>  <Cat> (2,932)
S9181

>  <Name> (2,932)
Periplocin

>  <Synonyms> (2,932)
Periplocoside

>  <Target> (2,932)
ATPase

>  <Form> (2,932)
free base

>  <CAS> (2,932)
13137-64-9

>  <URL> (2,932)
https://www.selleckchem.com/products/periplocin.html

$$$$
S9182 Crebanine.cdx
csChFnd80/02212513432D

 26 30  0  0  0  0  0  0  0  0999 V2000
    6.0836    4.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3018    4.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (2,933)
4608

>  <Formula> (2,933)
C20H21NO4

>  <MolWeight> (2,933)
339.38504

>  <Cat> (2,933)
S9182

>  <Name> (2,933)
Crebanine

>  <Target> (2,933)
Apoptosis related

>  <Form> (2,933)
free base

>  <CAS> (2,933)
25127-29-1

>  <URL> (2,933)
https://www.selleckchem.com/products/crebanine.html

$$$$
S9183 Ruscogenin.cdx
csChFnd80/02212513432D

 36 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,934)
4609

>  <Formula> (2,934)
C27H42O4

>  <MolWeight> (2,934)
430.61998

>  <Cat> (2,934)
S9183

>  <Name> (2,934)
Ruscogenin

>  <Target> (2,934)
Immunology & Inflammation related

>  <Form> (2,934)
free base

>  <CAS> (2,934)
472-11-7

>  <URL> (2,934)
https://www.selleckchem.com/products/ruscogenin.html

$$$$
S9184 Forsythoside B.cdx
csChFnd80/02212513432D

 53 57  0  0  0  0  0  0  0  0999 V2000
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 22 18  1  1  0  0  0
 27 42  1  6  0  0  0
 25 43  1  1  0  0  0
 26 41  1  6  0  0  0
 24 44  1  6  0  0  0
 45 32  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 45  1  0  0  0  0
 48 50  1  1  0  0  0
 48 51  1  6  0  0  0
 49 52  1  6  0  0  0
 50 53  1  0  0  0  0
M  END
>  <Mol_ID> (2,935)
4610

>  <Formula> (2,935)
C34H44O19

>  <MolWeight> (2,935)
756.70176

>  <Cat> (2,935)
S9184

>  <Name> (2,935)
Forsythoside B

>  <Target> (2,935)
Immunology & Inflammation related,Interleukins,I¦ÊB/IKK,NF-¦ÊB,TNF-alpha

>  <Form> (2,935)
free base

>  <CAS> (2,935)
81525-13-5

>  <URL> (2,935)
https://www.selleckchem.com/products/forsythoside-b.html

$$$$
S9185 Nitidine Chloride.cdx
csChFnd80/02212513432D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.0570    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2956    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0570    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    4.2102    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2956    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4927    2.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0570    4.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6214    4.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4927    4.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7209    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7209    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9440    2.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534    2.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9440    4.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9440    0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    0.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1149    4.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787    6.1886    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,936)
4611

>  <Formula> (2,936)
C21H18ClNO4

>  <MolWeight> (2,936)
383.82492

>  <Cat> (2,936)
S9185

>  <Name> (2,936)
Nitidine Chloride

>  <Target> (2,936)
Anti-infection

>  <Form> (2,936)
free base

>  <CAS> (2,936)
13063-04-2

>  <URL> (2,936)
https://www.selleckchem.com/products/nitidine-chloride.html

$$$$
S9189 Oroxin A.cdx
csChFnd80/02212513432D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.4869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 21 29  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,937)
4614

>  <Formula> (2,937)
C21H20O10

>  <MolWeight> (2,937)
432.3775

>  <Cat> (2,937)
S9189

>  <Name> (2,937)
Oroxin A

>  <Synonyms> (2,937)
Baicalein 7-O-glucoside

>  <Target> (2,937)
PPAR

>  <Form> (2,937)
free base

>  <CAS> (2,937)
57396-78-8

>  <URL> (2,937)
https://www.selleckchem.com/products/oroxin-a.html

$$$$
S9190 Oroxin B.cdx
csChFnd80/02212513432D

 42 46  0  0  0  0  0  0  0  0999 V2000
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  7 17  2  0  0  0  0
  3 18  1  0  0  0  0
  1 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  6  0  0  0
 24 27  1  6  0  0  0
 23 28  1  1  0  0  0
 25 29  1  1  0  0  0
  2 30  1  0  0  0  0
 26 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  6  0  0  0
 34 39  1  6  0  0  0
 37 40  1  1  0  0  0
 35 41  1  1  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (2,938)
4615

>  <Formula> (2,938)
C27H30O15

>  <MolWeight> (2,938)
594.5181

>  <Cat> (2,938)
S9190

>  <Name> (2,938)
Oroxin B

>  <Synonyms> (2,938)
Hypocretin-2

>  <Target> (2,938)
Akt,Apoptosis related,COX,PI3K,PTEN

>  <Form> (2,938)
free base

>  <CAS> (2,938)
114482-86-9

>  <URL> (2,938)
https://www.selleckchem.com/products/oroxin-b.html

$$$$
S9192 Vitexin.cdx
csChFnd80/02212513432D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.7594    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594    7.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420    5.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528    4.2008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3500    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    8.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1454    6.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    3.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864    3.4885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3500    7.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    5.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    7.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566    9.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    9.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425    5.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    2.0738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7864    2.0890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0251    4.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5650    6.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425    4.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    1.3632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1788    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0235    1.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7880    5.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5660    3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7880    4.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9972    3.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 12  2  0  0  0  0
  9 17  1  0  0  0  0
  9 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  6  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  1  0  0  0
 19 25  1  1  0  0  0
 19 23  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  6  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,939)
4616

>  <Formula> (2,939)
C21H20O10

>  <MolWeight> (2,939)
432.3775

>  <Cat> (2,939)
S9192

>  <Name> (2,939)
Vitexin

>  <Synonyms> (2,939)
Apigenin-8-C-glucoside

>  <Target> (2,939)
Others

>  <Form> (2,939)
free base

>  <CAS> (2,939)
3681-93-4

>  <URL> (2,939)
https://www.selleckchem.com/products/vitexin.html

$$$$
S9204 Oroxylin A.cdx
csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8591    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    4.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2497    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2497    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    1.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    4.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    5.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8941    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795    6.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8941    5.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,940)
4621

>  <Formula> (2,940)
C16H12O5

>  <MolWeight> (2,940)
284.26348

>  <Cat> (2,940)
S9204

>  <Name> (2,940)
Oroxylin A

>  <Synonyms> (2,940)
6-Methoxybaicalein

>  <Target> (2,940)
Immunology & Inflammation related

>  <Form> (2,940)
free base

>  <CAS> (2,940)
480-11-5

>  <URL> (2,940)
https://www.selleckchem.com/products/oroxylin-a.html

$$$$
S9205 Hydroxygenkwanin.cdx
csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    4.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0524    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    4.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    0.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4890    4.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9138    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9177    5.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7072    6.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    5.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1321    6.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    3.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,941)
4622

>  <Formula> (2,941)
C16H12O6

>  <MolWeight> (2,941)
300.26288

>  <Cat> (2,941)
S9205

>  <Name> (2,941)
Hydroxygenkwanin

>  <Synonyms> (2,941)
7-O-Methylluteolin

>  <Target> (2,941)
Antioxidant

>  <Form> (2,941)
free base

>  <CAS> (2,941)
20243-59-8

>  <URL> (2,941)
https://www.selleckchem.com/products/hydroxygenkwanin.html

$$$$
S9211 Eriocitrin.cdx
csChFnd80/02212513432D

 42 46  0  0  0  0  0  0  0  0999 V2000
    6.0606    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    3.4968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6386    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9040    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    5.5995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1208    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9040    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    6.2907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1208    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3317    3.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    7.6905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2169    7.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3317    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    8.3935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8496    8.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    9.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    7.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    8.3935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2713    9.7934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4823    7.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823   10.4903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0606   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933    8.3935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6933    9.7934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4823   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9040    7.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9040   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  6  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 14  1  1  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  6  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  6  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  6  0  0  0
 38 41  1  6  0  0  0
 38 39  1  0  0  0  0
 39 42  1  1  0  0  0
M  END
>  <Mol_ID> (2,942)
4624

>  <Formula> (2,942)
C27H32O15

>  <MolWeight> (2,942)
596.53398

>  <Cat> (2,942)
S9211

>  <Name> (2,942)
Eriocitrin

>  <Synonyms> (2,942)
eriodictyol 7-rutinoside, Eriodictyol glycoside, Eriodictioside

>  <Target> (2,942)
Others

>  <Form> (2,942)
free base

>  <CAS> (2,942)
13463-28-0

>  <URL> (2,942)
https://www.selleckchem.com/products/eriocitrin.html

$$$$
S9217 Complanatuside.cdx
csChFnd80/02212513432D

 44 48  0  0  0  0  0  0  0  0999 V2000
    6.0619    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6992    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9117    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9117    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4869    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0619    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    7.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992   10.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242   10.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    9.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5490   10.4997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5492   11.8996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7614    9.7996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9737   10.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7613    8.3995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9736    7.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5488    7.6996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5486    6.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7609    5.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    8.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    7.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    8.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,943)
4626

>  <Formula> (2,943)
C28H32O16

>  <MolWeight> (2,943)
624.54408

>  <Cat> (2,943)
S9217

>  <Name> (2,943)
Complanatuside

>  <Target> (2,943)
Others

>  <Form> (2,943)
free base

>  <CAS> (2,943)
116183-66-5

>  <URL> (2,943)
https://www.selleckchem.com/products/complanatuside.html

$$$$
S9221 Ferulaldehyde.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,944)
4630

>  <Formula> (2,944)
C10H10O3

>  <MolWeight> (2,944)
178.1846

>  <Cat> (2,944)
S9221

>  <Name> (2,944)
Ferulaldehyde

>  <Synonyms> (2,944)
Coniferaldehyde, Ferulyl aldehyde

>  <Target> (2,944)
Heme Oxygenase

>  <Form> (2,944)
free base

>  <CAS> (2,944)
458-36-6

>  <URL> (2,944)
https://www.selleckchem.com/products/ferulaldehyde.html

$$$$
S9224 Dehydroandrographolide Succinate.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,945)
4633

>  <Formula> (2,945)
C28H36O10

>  <MolWeight> (2,945)
532.57944

>  <Cat> (2,945)
S9224

>  <Name> (2,945)
Dehydroandrographolide Succinate

>  <Target> (2,945)
Antiviral,Bacterial

>  <Form> (2,945)
free base

>  <CAS> (2,945)
786593-06-4

>  <URL> (2,945)
https://www.selleckchem.com/products/dehydroandrographolide-succinate.html

$$$$

csChFnd80/02212513432D

 21 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,946)
4634

>  <Formula> (2,946)
C16H11N3O2

>  <MolWeight> (2,946)
277.27744

>  <Cat> (2,946)
S2009

>  <Name> (2,946)
Indirubin-3'-monoxime

>  <Synonyms> (2,946)
Indirubin-3'-oxime

>  <Target> (2,946)
CDK

>  <Form> (2,946)
Free Base

>  <CAS> (2,946)
160807-49-8

>  <URL> (2,946)
http://www.selleck.cn/products/indirubin-3-monoxime.html

$$$$
S9225 Santalol.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,947)
4636

>  <Formula> (2,947)
C15H24O

>  <MolWeight> (2,947)
220.35046

>  <Cat> (2,947)
S9225

>  <Name> (2,947)
Santalol

>  <Target> (2,947)
Immunology & Inflammation related

>  <Form> (2,947)
free base

>  <CAS> (2,947)
11031-45-1

>  <URL> (2,947)
https://www.selleckchem.com/products/santalol.html

$$$$
S9226 Steviolbioside.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,948)
4637

>  <Formula> (2,948)
C32H50O13

>  <MolWeight> (2,948)
642.7316

>  <Cat> (2,948)
S9226

>  <Name> (2,948)
Steviolbioside

>  <Synonyms> (2,948)
CCRIS-6025

>  <Target> (2,948)
Bacterial

>  <Form> (2,948)
free base

>  <CAS> (2,948)
41093-60-1

>  <URL> (2,948)
https://www.selleckchem.com/products/steviolbioside.html

$$$$
S9228 Schisandrin C.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,949)
4639

>  <Formula> (2,949)
C22H24O6

>  <MolWeight> (2,949)
384.42236

>  <Cat> (2,949)
S9228

>  <Name> (2,949)
Schisandrin C

>  <Target> (2,949)
Immunology & Inflammation related

>  <Form> (2,949)
free base

>  <CAS> (2,949)
61301-33-5

>  <URL> (2,949)
https://www.selleckchem.com/products/schisandrin-c.html

$$$$
S9230 Vaccarin.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,950)
4641

>  <Formula> (2,950)
C32H38O19

>  <MolWeight> (2,950)
726.63272

>  <Cat> (2,950)
S9230

>  <Name> (2,950)
Vaccarin

>  <Target> (2,950)
Others

>  <Form> (2,950)
free base

>  <CAS> (2,950)
53452-16-7

>  <URL> (2,950)
https://www.selleckchem.com/products/vaccarin.html

$$$$
S9234 Schaftoside.cdx
csChFnd80/02212513432D

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    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 21 29  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 32 40  1  0  0  0  0
 21  8  1  6  0  0  0
 32 11  1  1  0  0  0
M  END
>  <Mol_ID> (2,951)
4644

>  <Formula> (2,951)
C26H28O14

>  <MolWeight> (2,951)
564.49212

>  <Cat> (2,951)
S9234

>  <Name> (2,951)
Schaftoside

>  <Target> (2,951)
Lipase,MyD88,TLR

>  <Form> (2,951)
free base

>  <CAS> (2,951)
51938-32-0

>  <URL> (2,951)
https://www.selleckchem.com/products/schaftoside.html

$$$$
S9240 Isofraxidin.cdx
csChFnd80/02212513432D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,952)
4648

>  <Formula> (2,952)
C11H10O5

>  <MolWeight> (2,952)
222.1941

>  <Cat> (2,952)
S9240

>  <Name> (2,952)
Isofraxidin

>  <Synonyms> (2,952)
6,8-Dimethoxyumbelliferone

>  <Target> (2,952)
Immunology & Inflammation related

>  <Form> (2,952)
free base

>  <CAS> (2,952)
486-21-5

>  <URL> (2,952)
https://www.selleckchem.com/products/isofraxidin.html

$$$$
S9243 Protosappanin B.cdx
csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.6273    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0273    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7273    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  9  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5 13  2  0  0  0  0
 17 18  1  0  0  0  0
  7 17  1  6  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
  7 21  1  1  0  0  0
 11 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,953)
4651

>  <Formula> (2,953)
C16H16O6

>  <MolWeight> (2,953)
304.29464

>  <Cat> (2,953)
S9243

>  <Name> (2,953)
Protosappanin B

>  <Synonyms> (2,953)
FT-0689654, Q-100961

>  <Target> (2,953)
Immunology & Inflammation related

>  <Form> (2,953)
free base

>  <CAS> (2,953)
102036-29-3

>  <URL> (2,953)
https://www.selleckchem.com/products/protosappanin-b.html

$$$$
S9248 Homoorientin.cdx
csChFnd80/02212513432D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.8530    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    3.5068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0426    3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2436    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0426    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0419    6.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    6.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    3.5039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4241    1.4035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8546    1.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2436    5.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4503    3.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.1043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0058    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8621    6.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0424    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8621    7.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2577    6.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0755    8.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2577    7.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4718    5.6319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4928    8.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  1  0  0  0
 12 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  6  0  0  0
 17 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,954)
4653

>  <Formula> (2,954)
C21H20O11

>  <MolWeight> (2,954)
448.3769

>  <Cat> (2,954)
S9248

>  <Name> (2,954)
Homoorientin

>  <Synonyms> (2,954)
Isoorientin, Luteolin-6-C-glucoside

>  <Target> (2,954)
Immunology & Inflammation related

>  <Form> (2,954)
free Base

>  <CAS> (2,954)
4261-42-1

>  <URL> (2,954)
https://www.selleckchem.com/products/homoorientin.html

$$$$
S9249 Securinine.cdx
csChFnd80/02212513432D

 17 20  0  0  0  0  0  0  0  0999 V2000
    3.4418    2.5731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3734    2.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    0.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    1.9649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4443    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    3.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3442    5.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078    4.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2154    1.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442    6.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    2.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255    3.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  2  2  0  0  0  0
 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
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 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
  4 17  1  1  0  0  0
  7  3  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  2  0  0  0  0
 16 15  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  1  6  0  0  0
  6  1  1  0  0  0  0
  7  5  1  6  0  0  0
M  END
>  <Mol_ID> (2,955)
4654

>  <Formula> (2,955)
C13H15NO2

>  <MolWeight> (2,955)
217.2637

>  <Cat> (2,955)
S9249

>  <Name> (2,955)
Securinine

>  <Target> (2,955)
GABA Receptor

>  <Form> (2,955)
free base

>  <CAS> (2,955)
5610-40-2

>  <URL> (2,955)
https://www.selleckchem.com/products/securinine.html

$$$$
S9250 Isosilybin.cdx
csChFnd80/02212513432D

 35 39  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,956)
4655

>  <Formula> (2,956)
C25H22O10

>  <MolWeight> (2,956)
482.43618

>  <Cat> (2,956)
S9250

>  <Name> (2,956)
Isosilybin

>  <Synonyms> (2,956)
Silymarin, Isosilybinin, Q-100795

>  <Target> (2,956)
P450 (e.g. CYP17)

>  <Form> (2,956)
free base

>  <CAS> (2,956)
72581-71-6

>  <URL> (2,956)
https://www.selleckchem.com/products/isosilybin.html

$$$$
S9251 Oxypeucedanin.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,957)
4656

>  <Formula> (2,957)
C16H14O5

>  <MolWeight> (2,957)
286.27936

>  <Cat> (2,957)
S9251

>  <Name> (2,957)
Oxypeucedanin

>  <Target> (2,957)
Potassium Channel

>  <Form> (2,957)
free base

>  <CAS> (2,957)
737-52-0

>  <URL> (2,957)
https://www.selleckchem.com/products/oxypeucedanin.html

$$$$
S9258 (+)-Isocorynoline.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,958)
4662

>  <Formula> (2,958)
C20H23NO4

>  <MolWeight> (2,958)
341.40092

>  <Cat> (2,958)
S9258

>  <Name> (2,958)
(+)-Isocorynoline

>  <Target> (2,958)
5-HT Receptor

>  <Form> (2,958)
free base

>  <CAS> (2,958)
475-67-2

>  <URL> (2,958)
https://www.selleckchem.com/products/isocorynoline.html

$$$$
S9265 7-Epitaxol.cdx
csChFnd80/02212513432D

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 50 26  1  0  0  0  0
 23 24  1  0  0  0  0
 42 51  2  0  0  0  0
  5 13  1  0  0  0  0
 43 52  2  0  0  0  0
 24 25  1  0  0  0  0
 52 53  1  0  0  0  0
  2  3  1  0  0  0  0
 53 54  2  0  0  0  0
 25 26  1  0  0  0  0
 54 55  1  0  0  0  0
  2  5  1  0  0  0  0
 55 56  2  0  0  0  0
 56 43  1  0  0  0  0
 16 27  1  6  0  0  0
 31 57  2  0  0  0  0
  3  7  1  0  0  0  0
 57 58  1  0  0  0  0
 17 28  1  6  0  0  0
 58 59  2  0  0  0  0
 13  1  1  6  0  0  0
 59 60  1  0  0  0  0
  5 15  1  0  0  0  0
 60 61  2  0  0  0  0
 61 31  1  0  0  0  0
 12 29  1  6  0  0  0
 44 62  1  0  0  0  0
 13 17  1  0  0  0  0
 62 63  1  0  0  0  0
 15 30  1  6  0  0  0
 62 64  2  0  0  0  0
M  END
>  <Mol_ID> (2,959)
4666

>  <Formula> (2,959)
C47H51NO14

>  <MolWeight> (2,959)
853.90614

>  <Cat> (2,959)
S9265

>  <Name> (2,959)
7-Epitaxol

>  <Synonyms> (2,959)
7-Epipaclitaxel

>  <Target> (2,959)
Others

>  <Form> (2,959)
free base/salt 

>  <CAS> (2,959)
105454-04-4

>  <URL> (2,959)
https://www.selleckchem.com/products/7-epitaxol.html

$$$$
S9270 Dracohodin perochlorate.cdx
csChFnd80/02212513432D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.8583    1.3602    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    2.7654    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4531    1.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    1.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    3.9464    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.6325    4.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    6.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    6.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    3.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    6.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2650    3.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    8.1470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2650    2.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    4.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    8.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    1.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7017    3.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7017    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  2  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
 13  6  2  0  0  0  0
  8  7  2  0  0  0  0
 12  7  1  0  0  0  0
  9  8  1  0  0  0  0
 14  8  1  0  0  0  0
 17  9  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 19 10  1  0  0  0  0
 11 12  2  0  0  0  0
 18 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 15 14  2  0  0  0  0
 20 16  1  0  0  0  0
 21 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,960)
4668

>  <Formula> (2,960)
C17H15ClO7

>  <MolWeight> (2,960)
366.7498

>  <Cat> (2,960)
S9270

>  <Name> (2,960)
Dracohodin perochlorate

>  <Target> (2,960)
Others

>  <Form> (2,960)
free base

>  <CAS> (2,960)
125536-25-6

>  <URL> (2,960)
https://www.selleckchem.com/products/dracohodin-perochlorate.html

$$$$
S9272 Koumine.cdx
csChFnd80/02212513432D

 24 29  0  0  0  0  0  0  0  0999 V2000
    6.0424    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    4.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2507    3.5072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4590    4.2003    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4590    5.6002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2507    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    3.4930    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8333    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0416    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2499    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    1.3895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0316    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2405    7.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1033    4.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0316    2.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4780    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
 15 16  2  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  2  0  0  0  0
 11 14  2  0  0  0  0
  2  3  1  0  0  0  0
  9 18  1  1  0  0  0
  7  2  1  0  0  0  0
  6 19  1  0  0  0  0
  8  9  1  0  0  0  0
  5 20  1  0  0  0  0
  7 20  1  0  0  0  0
  9 10  1  0  0  0  0
  2 21  1  6  0  0  0
 10  3  1  0  0  0  0
 21 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  6  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,961)
4669

>  <Formula> (2,961)
C20H22N2O

>  <MolWeight> (2,961)
306.40148

>  <Cat> (2,961)
S9272

>  <Name> (2,961)
Koumine

>  <Target> (2,961)
Immunology & Inflammation related

>  <Form> (2,961)
free base

>  <CAS> (2,961)
1358-76-5

>  <URL> (2,961)
https://www.selleckchem.com/products/koumine.html

$$$$
S9275 Isoguanosine.cdx
csChFnd80/02212513432D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6385    5.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    5.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    7.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.9603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4023    3.8975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7930    6.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    7.4936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    7.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    5.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757    2.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082    3.4744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2112    7.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    9.1629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960    1.6244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7082    2.0767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8307    4.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731    0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8562    1.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 15 18  1  1  0  0  0
 15 16  1  0  0  0  0
 16 19  1  6  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,962)
4671

>  <Formula> (2,962)
C10H13N5O5

>  <MolWeight> (2,962)
283.24072

>  <Cat> (2,962)
S9275

>  <Name> (2,962)
Isoguanosine

>  <Synonyms> (2,962)
Crotonoside

>  <Target> (2,962)
FLT3,HDAC

>  <Form> (2,962)
free base

>  <CAS> (2,962)
1818-71-9

>  <URL> (2,962)
https://www.selleckchem.com/products/isoguanosine.html

$$$$

csChFnd80/02212513432D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6793    1.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4678    2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    4.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8906    3.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964    2.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1088    1.8837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3882    2.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3234    1.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6216    0.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2528    0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    4.6890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    3.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187    3.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    3.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0504    3.9894    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7502    2.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502    5.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  1  1  0  0  0  0
  1  2  1  0  0  0  0
 19  3  2  0  0  0  0
  3 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 16 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 23 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,963)
4672

>  <Formula> (2,963)
C19H21N3O2S

>  <MolWeight> (2,963)
355.45394

>  <Cat> (2,963)
S2070

>  <Name> (2,963)
ISCK03

>  <Synonyms> (2,963)
N-(4-imidazol-1-yl phenyl)sulfonamide

>  <Target> (2,963)
c-Kit

>  <Form> (2,963)
Free Base

>  <CAS> (2,963)
945526-43-2

>  <URL> (2,963)
http://www.selleck.cn/products/isck03.html

$$$$
S9276 Alisol B.cdx
csChFnd80/02212513432D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.3050    5.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    3.3469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3050    4.0383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8584    7.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6861    6.7739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9637    6.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    4.0383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6126    5.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    3.3469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0725    6.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    5.4363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6526    1.9190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3484    6.5184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6126    3.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4395    4.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0335    7.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4500    4.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3863    7.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,964)
4673

>  <Formula> (2,964)
C30H48O4

>  <MolWeight> (2,964)
472.69972

>  <Cat> (2,964)
S9276

>  <Name> (2,964)
Alisol B

>  <Target> (2,964)
Bcl-2,Caspase

>  <Form> (2,964)
free base

>  <CAS> (2,964)
18649-93-9

>  <URL> (2,964)
https://www.selleckchem.com/products/alisol-b.html

$$$$
S9277 Alisol A.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,965)
4674

>  <Formula> (2,965)
C30H50O5

>  <MolWeight> (2,965)
490.715

>  <Cat> (2,965)
S9277

>  <Name> (2,965)
Alisol A

>  <Target> (2,965)
Others

>  <Form> (2,965)
free base

>  <CAS> (2,965)
19885-10-0

>  <URL> (2,965)
https://www.selleckchem.com/products/alisol-a.html

$$$$
S9280 Demethoxycurcumin.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,966)
4676

>  <Formula> (2,966)
C20H18O5

>  <MolWeight> (2,966)
338.35392

>  <Cat> (2,966)
S9280

>  <Name> (2,966)
Demethoxycurcumin

>  <Target> (2,966)
Immunology & Inflammation related

>  <Form> (2,966)
free base

>  <CAS> (2,966)
22608-11-3

>  <URL> (2,966)
https://www.selleckchem.com/products/demethoxycurcumin.html

$$$$
S9284 Aloesin.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,967)
4680

>  <Formula> (2,967)
C19H22O9

>  <MolWeight> (2,967)
394.37258

>  <Cat> (2,967)
S9284

>  <Name> (2,967)
Aloesin

>  <Synonyms> (2,967)
Aloe resin B

>  <Target> (2,967)
Tyrosinase

>  <Form> (2,967)
free base

>  <CAS> (2,967)
30861-27-9

>  <URL> (2,967)
https://www.selleckchem.com/products/aloesin.html

$$$$
S9285 Fargesin.cdx
csChFnd80/02212513432D

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   15.3422    2.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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 12  7  2  0  0  0  0
 20  7  1  0  0  0  0
 13  8  1  0  0  0  0
 21  8  2  0  0  0  0
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M  END
>  <Mol_ID> (2,968)
4681

>  <Formula> (2,968)
C21H22O6

>  <MolWeight> (2,968)
370.39578

>  <Cat> (2,968)
S9285

>  <Name> (2,968)
Fargesin

>  <Target> (2,968)
Adrenergic Receptor

>  <Form> (2,968)
free base

>  <CAS> (2,968)
31008-19-2

>  <URL> (2,968)
https://www.selleckchem.com/products/fargesin.html

$$$$
S9286 Neobavaisoflavone.cdx
csChFnd80/02212513432D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.1058    7.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    6.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (2,969)
4682

>  <Formula> (2,969)
C20H18O4

>  <MolWeight> (2,969)
322.35452

>  <Cat> (2,969)
S9286

>  <Name> (2,969)
Neobavaisoflavone

>  <Target> (2,969)
DNA/RNA Synthesis

>  <Form> (2,969)
free base

>  <CAS> (2,969)
41060-15-5

>  <URL> (2,969)
https://www.selleckchem.com/products/neobavaisoflavone.html

$$$$
S9287 Genkwanin.cdx
csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8520    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,970)
4683

>  <Formula> (2,970)
C16H12O5

>  <MolWeight> (2,970)
284.26348

>  <Cat> (2,970)
S9287

>  <Name> (2,970)
Genkwanin

>  <Synonyms> (2,970)
Apigenin 7-methyl ether

>  <Target> (2,970)
Immunology & Inflammation related

>  <Form> (2,970)
free base

>  <CAS> (2,970)
437-64-9

>  <URL> (2,970)
https://www.selleckchem.com/products/genkwanin.html

$$$$
S9288 Casticin.cdx
csChFnd80/02212513432D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2  6  1  0  0  0  0
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M  END
>  <Mol_ID> (2,971)
4684

>  <Formula> (2,971)
C19H18O8

>  <MolWeight> (2,971)
374.34142

>  <Cat> (2,971)
S9288

>  <Name> (2,971)
Casticin

>  <Synonyms> (2,971)
Vitexicarpin

>  <Target> (2,971)
Immunology & Inflammation related

>  <Form> (2,971)
free base

>  <CAS> (2,971)
479-91-4

>  <URL> (2,971)
https://www.selleckchem.com/products/casticin.html

$$$$
S9289 Astragalin.cdx
csChFnd80/02212513432D

 32 35  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,972)
4685

>  <Formula> (2,972)
C21H20O11

>  <MolWeight> (2,972)
448.3769

>  <Cat> (2,972)
S9289

>  <Name> (2,972)
Astragalin

>  <Synonyms> (2,972)
kaempferol-3-glucoside, Kaempferol 3-O-glucoside, Kaempferol 3-D-glucoside

>  <Target> (2,972)
Immunology & Inflammation related

>  <Form> (2,972)
free base

>  <CAS> (2,972)
480-10-4

>  <URL> (2,972)
https://www.selleckchem.com/products/astragalin.html

$$$$
S9291 Isopimpinellin.cdx
csChFnd80/02212513432D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.5773    2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5717    4.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,973)
4686

>  <Formula> (2,973)
C13H10O5

>  <MolWeight> (2,973)
246.2155

>  <Cat> (2,973)
S9291

>  <Name> (2,973)
Isopimpinellin

>  <Synonyms> (2,973)
5,8-Dimethoxypsoralen

>  <Target> (2,973)
Others

>  <Form> (2,973)
free base

>  <CAS> (2,973)
482-27-9

>  <URL> (2,973)
https://www.selleckchem.com/products/isopimpinellin.html

$$$$
S9293 Isoliquiritin.cdx
csChFnd80/02212513432D

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    4.7077    5.6533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,974)
4688

>  <Formula> (2,974)
C21H22O9

>  <MolWeight> (2,974)
418.39398

>  <Cat> (2,974)
S9293

>  <Name> (2,974)
Isoliquiritin

>  <Synonyms> (2,974)
Neoisoliquritin

>  <Target> (2,974)
Immunology & Inflammation related

>  <Form> (2,974)
free base

>  <CAS> (2,974)
5041-81-6

>  <URL> (2,974)
https://www.selleckchem.com/products/isoliquiritin.html

$$$$
S9294 Gelsemine.cdx
csChFnd80/02212513432D

 28 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,975)
4689

>  <Formula> (2,975)
C20H22N2O2

>  <MolWeight> (2,975)
322.40088

>  <Cat> (2,975)
S9294

>  <Name> (2,975)
Gelsemine

>  <Target> (2,975)
GlyR

>  <Form> (2,975)
free base

>  <CAS> (2,975)
509-15-9

>  <URL> (2,975)
https://www.selleckchem.com/products/gelsemine.html

$$$$
S9295 Dauricine.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,976)
4690

>  <Formula> (2,976)
C38H44N2O6

>  <MolWeight> (2,976)
624.76576

>  <Cat> (2,976)
S9295

>  <Name> (2,976)
Dauricine

>  <Target> (2,976)
NF-¦ÊB

>  <Form> (2,976)
free base

>  <CAS> (2,976)
524-17-4

>  <URL> (2,976)
https://www.selleckchem.com/products/dauricine.html

$$$$
S9297 Kirenol.cdx
csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,977)
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>  <Formula> (2,977)
C20H34O4

>  <MolWeight> (2,977)
338.48156

>  <Cat> (2,977)
S9297

>  <Name> (2,977)
Kirenol

>  <Target> (2,977)
Immunology & Inflammation related

>  <Form> (2,977)
free base

>  <CAS> (2,977)
52659-56-0

>  <URL> (2,977)
https://www.selleckchem.com/products/kirenol.html

$$$$
S9298 Corylin.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,978)
4692

>  <Formula> (2,978)
C20H16O4

>  <MolWeight> (2,978)
320.33864

>  <Cat> (2,978)
S9298

>  <Name> (2,978)
Corylin

>  <Target> (2,978)
Immunology & Inflammation related

>  <Form> (2,978)
free base

>  <CAS> (2,978)
53947-92-5

>  <URL> (2,978)
https://www.selleckchem.com/products/corylin.html

$$$$
S9299 Ginsenoside F1.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (2,979)
4693

>  <Formula> (2,979)
C36H62O9

>  <MolWeight> (2,979)
638.87208

>  <Cat> (2,979)
S9299

>  <Name> (2,979)
Ginsenoside F1

>  <Target> (2,979)
P450 (e.g. CYP17)

>  <Form> (2,979)
free base

>  <CAS> (2,979)
53963-43-2

>  <URL> (2,979)
https://www.selleckchem.com/products/ginsenoside-f1.html

$$$$
S9302 Polyphyllin VI.cdx
csChFnd80/02212513432D

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 39 40  1  0  0  0  0
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 40 41  1  0  0  0  0
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 41 46  1  6  0  0  0
 43 44  1  0  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 53  1  6  0  0  0
 50 51  1  0  0  0  0
 50 56  1  1  0  0  0
 51 52  1  0  0  0  0
 51 55  1  6  0  0  0
 52 54  1  6  0  0  0
M  END
>  <Mol_ID> (2,980)
4695

>  <Formula> (2,980)
C39H62O13

>  <MolWeight> (2,980)
738.90178

>  <Cat> (2,980)
S9302

>  <Name> (2,980)
Polyphyllin VI

>  <Target> (2,980)
Pyroptosis

>  <Form> (2,980)
free base

>  <CAS> (2,980)
55916-51-3

>  <URL> (2,980)
https://www.selleckchem.com/products/polyphyllin-vi.html

$$$$
S9307 Shanzhiside methyl ester.cdx
csChFnd80/02212513432D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    7.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0623    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3869    3.7734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8218    2.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3869    6.0266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.5210    6.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
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 12 15  1  0  0  0  0
 15 16  1  6  0  0  0
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 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  6  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 21 29  1  1  0  0  0
 22 30  1  1  0  0  0
M  END
>  <Mol_ID> (2,981)
4697

>  <Formula> (2,981)
C17H26O11

>  <MolWeight> (2,981)
406.38174

>  <Cat> (2,981)
S9307

>  <Name> (2,981)
Shanzhiside methyl ester

>  <Target> (2,981)
Glucagon Receptor

>  <Form> (2,981)
free base

>  <CAS> (2,981)
64421-28-9

>  <URL> (2,981)
https://www.selleckchem.com/products/shanzhiside-methyl-ester.html

$$$$
S9312 Cyanidin-3-O-glucoside chloride.cdx
csChFnd80/02212513432D

 33 35  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9119    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
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  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
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  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
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 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  6  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 24  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  1  0  0  0
 22 30  1  1  0  0  0
 22 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,982)
4701

>  <Formula> (2,982)
C21H21ClO11

>  <MolWeight> (2,982)
484.83784

>  <Cat> (2,982)
S9312

>  <Name> (2,982)
Cyanidin-3-O-glucoside chloride

>  <Synonyms> (2,982)
Kuromanin chloride, Chrysontemin chloride, Glucocyanidin chloride

>  <Target> (2,982)
Others

>  <Form> (2,982)
free base

>  <CAS> (2,982)
7084-24-4

>  <URL> (2,982)
https://www.selleckchem.com/products/cyanidin-3-o-glucoside-chloride.html

$$$$
S9313 Atractylenolide III.cdx
csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8410    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8410    2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900    0.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9882    0.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900    3.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0044    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.7933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6294    4.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  6  0  0  0
  8 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  1  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,983)
4702

>  <Formula> (2,983)
C15H20O3

>  <MolWeight> (2,983)
248.3175

>  <Cat> (2,983)
S9313

>  <Name> (2,983)
Atractylenolide III

>  <Target> (2,983)
Immunology & Inflammation related

>  <Form> (2,983)
free base

>  <CAS> (2,983)
73030-71-4

>  <URL> (2,983)
https://www.selleckchem.com/products/atractylenolide-iii.html

$$$$
S9314 Atractylenolide II.cdx
csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8437    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    3.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.4202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4219    1.4202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4219    2.8255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6327    3.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3719    2.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4070    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  3  1  0  0  0  0
 11  2  2  0  0  0  0
  2  5  1  0  0  0  0
 14  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  4  1  0  0  0  0
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 13  6  1  0  0  0  0
  6 15  1  6  0  0  0
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  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7 18  1  1  0  0  0
 12 10  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,984)
4703

>  <Formula> (2,984)
C15H20O2

>  <MolWeight> (2,984)
232.3181

>  <Cat> (2,984)
S9314

>  <Name> (2,984)
Atractylenolide II

>  <Synonyms> (2,984)
Asterolide, 2-Atractylenolide

>  <Target> (2,984)
Others

>  <Form> (2,984)
free base

>  <CAS> (2,984)
73069-14-4

>  <URL> (2,984)
https://www.selleckchem.com/products/atractylenolide-ii.html

$$$$
S9318 (20R)-Ginsenoside Rh1.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,985)
4706

>  <Formula> (2,985)
C36H62O9

>  <MolWeight> (2,985)
638.87208

>  <Cat> (2,985)
S9318

>  <Name> (2,985)
(20R)-Ginsenoside Rh1

>  <Target> (2,985)
Immunology & Inflammation related

>  <Form> (2,985)
free base

>  <CAS> (2,985)
80952-71-2

>  <URL> (2,985)
https://www.selleckchem.com/products/20r-ginsenoside-rh1.html

$$$$
S9321 Topotecan.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,986)
4709

>  <Formula> (2,986)
C23H23N3O5

>  <MolWeight> (2,986)
421.44582

>  <Cat> (2,986)
S9321

>  <Name> (2,986)
Topotecan

>  <Synonyms> (2,986)
NSC609699,Nogitecan,SKFS 104864A

>  <Target> (2,986)
Topoisomerase

>  <Form> (2,986)
free base

>  <CAS> (2,986)
123948-87-8

>  <URL> (2,986)
https://www.selleckchem.com/products/topotecan.html

$$$$
S9046 Berberine.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,987)
4717

>  <Formula> (2,987)
C20H18NO4+

>  <MolWeight> (2,987)
336.36122

>  <Cat> (2,987)
S9046

>  <Name> (2,987)
Berberine

>  <Synonyms> (2,987)
Umbellatine

>  <Target> (2,987)
Bacterial

>  <Form> (2,987)
free base

>  <CAS> (2,987)
2086-83-1

>  <URL> (2,987)
https://www.selleckchem.com/products/berberine.html

$$$$
S9047 Leonurine Hydrochloride.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,988)
4718

>  <Formula> (2,988)
C14H22ClN3O5

>  <MolWeight> (2,988)
347.79458

>  <Cat> (2,988)
S9047

>  <Name> (2,988)
Leonurine Hydrochloride

>  <Synonyms> (2,988)
SCM-198 HCl

>  <Target> (2,988)
Others

>  <Form> (2,988)
free base

>  <CAS> (2,988)
24735-18-0

>  <URL> (2,988)
https://www.selleckchem.com/products/leonurine-hydrochloride.html

$$$$
S9038 Calycosin.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,989)
4719

>  <Formula> (2,989)
C16H12O5

>  <MolWeight> (2,989)
284.26348

>  <Cat> (2,989)
S9038

>  <Name> (2,989)
Calycosin

>  <Synonyms> (2,989)
3'-Hydroxyformononetin

>  <Target> (2,989)
Immunology & Inflammation related

>  <Form> (2,989)
free base

>  <CAS> (2,989)
20575-57-9

>  <URL> (2,989)
https://www.selleckchem.com/products/calycosin.html

$$$$
S9041 Corosolic acid.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,990)
4720

>  <Formula> (2,990)
C30H48O4

>  <MolWeight> (2,990)
472.69972

>  <Cat> (2,990)
S9041

>  <Name> (2,990)
Corosolic acid

>  <Synonyms> (2,990)
Glucosol, Colosic acid, 2¦Á-Hydroxyursolic acid

>  <Target> (2,990)
NF-¦ÊB

>  <Form> (2,990)
free base

>  <CAS> (2,990)
4547-24-4

>  <URL> (2,990)
https://www.selleckchem.com/products/corosolic-acid.html

$$$$
S9024 AKBA.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (2,991)
4721

>  <Formula> (2,991)
C32H48O5

>  <MolWeight> (2,991)
512.72052

>  <Cat> (2,991)
S9024

>  <Name> (2,991)
3-O-Acetyl-11-keto-¦Â-boswellic acid (AKBA)

>  <Synonyms> (2,991)
FA42758

>  <Target> (2,991)
Lipoxygenase

>  <Form> (2,991)
Salt

>  <CAS> (2,991)
67416-61-9

>  <URL> (2,991)
https://www.selleckchem.com/products/akba.html

$$$$
S9032 Sanguinarine.cdx
csChFnd80/02212513432D

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 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 22 24  1  0  0  0  0
 21 23  1  0  0  0  0
  3 23  2  0  0  0  0
  4 24  2  0  0  0  0
  6 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,992)
4722

>  <Formula> (2,992)
C20H14NO4+

>  <MolWeight> (2,992)
332.32946

>  <Cat> (2,992)
S9032

>  <Name> (2,992)
Sanguinarine

>  <Synonyms> (2,992)
Pseudochelerythrine, Sanguinarin, Sanguinarium

>  <Target> (2,992)
Immunology & Inflammation related

>  <Form> (2,992)
free base

>  <CAS> (2,992)
2447-54-3

>  <URL> (2,992)
https://www.selleckchem.com/products/sanguinarine.html

$$$$
S9036 (20R)Ginsenoside Rh2.cdx
csChFnd80/02212513432D

 48 52  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 27 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 28 35  1  6  0  0  0
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 36 37  1  0  0  0  0
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 22 39  1  0  0  0  0
 39 40  1  0  0  0  0
 15 40  1  0  0  0  0
 19 40  1  0  0  0  0
 40 41  1  1  0  0  0
 28 42  1  1  0  0  0
 37 43  1  1  0  0  0
 13  1  1  1  0  0  0
 36 44  1  1  0  0  0
 19 45  1  6  0  0  0
 39 46  1  6  0  0  0
 22 47  1  1  0  0  0
 27 48  1  6  0  0  0
M  END
>  <Mol_ID> (2,993)
4724

>  <Formula> (2,993)
C36H62O8

>  <MolWeight> (2,993)
622.87268

>  <Cat> (2,993)
S9036

>  <Name> (2,993)
(20R)Ginsenoside Rh2

>  <Synonyms> (2,993)
FG73845

>  <Target> (2,993)
Immunology & Inflammation related

>  <Form> (2,993)
free base

>  <CAS> (2,993)
112246-15-8

>  <URL> (2,993)
https://www.selleckchem.com/products/20r-ginsenoside-rh2.html

$$$$
S9042 Wedelolactone.cdx
csChFnd80/02212513432D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.9691    3.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7936    2.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368    4.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    2.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    2.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722    1.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    1.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9290    4.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
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 10  4  1  0  0  0  0
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 11  5  1  0  0  0  0
  6  7  1  0  0  0  0
 12  7  1  0  0  0  0
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 13  8  1  0  0  0  0
 15 10  2  0  0  0  0
 19 10  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 18 13  2  0  0  0  0
 20 14  1  0  0  0  0
 16 14  1  0  0  0  0
 15 18  1  0  0  0  0
 21 16  1  0  0  0  0
 22 18  1  0  0  0  0
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M  END
>  <Mol_ID> (2,994)
4725

>  <Formula> (2,994)
C16H10O7

>  <MolWeight> (2,994)
314.2464

>  <Cat> (2,994)
S9042

>  <Name> (2,994)
Wedelolactone

>  <Synonyms> (2,994)
FW73945

>  <Target> (2,994)
Caspase,I¦ÊB/IKK

>  <Form> (2,994)
free base

>  <CAS> (2,994)
524-12-9

>  <URL> (2,994)
https://www.selleckchem.com/products/wedelolactone.html

$$$$
S9009 23-Hydroxybetulinic acid.cdx
csChFnd80/02212513432D

 38 42  0  0  0  0  0  0  0  0999 V2000
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    1.2118    3.2558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  5 20  1  1  0  0  0
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 17 25  1  0  0  0  0
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 27 18  1  0  0  0  0
  4 28  1  6  0  0  0
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 14 13  1  0  0  0  0
 11  9  1  0  0  0  0
 27 26  1  0  0  0  0
 27 30  1  6  0  0  0
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 12 33  1  1  0  0  0
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 22 35  1  0  0  0  0
 22 36  2  0  0  0  0
  2 37  1  1  0  0  0
 24 38  1  0  0  0  0
M  END
>  <Mol_ID> (2,995)
4727

>  <Formula> (2,995)
C30H48O4

>  <MolWeight> (2,995)
472.69972

>  <Cat> (2,995)
S9009

>  <Name> (2,995)
23-Hydroxybetulinic acid

>  <Synonyms> (2,995)
Anemosapoginin

>  <Target> (2,995)
Others

>  <Form> (2,995)
free base

>  <CAS> (2,995)
85999-40-2

>  <URL> (2,995)
https://www.selleckchem.com/products/23-hydroxybetulinic-acid.html

$$$$
S9017 Columbianadin.cdx
csChFnd80/02212513432D

 24 26  0  0  0  0  0  0  0  0999 V2000
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   11.4637    7.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5068    6.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4637    5.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7637    9.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
 13  2  2  0  0  0  0
  3  4  1  0  0  0  0
  7  3  1  0  0  0  0
 17  4  1  0  0  0  0
 11  5  1  0  0  0  0
  6  9  1  0  0  0  0
 14  6  1  0  0  0  0
 16  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  1  0  0  0
  9 10  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  1  0  0  0  0
 18 11  2  0  0  0  0
 11 15  1  0  0  0  0
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 15 12  2  0  0  0  0
 13 19  1  0  0  0  0
 20 14  2  0  0  0  0
 23 14  1  0  0  0  0
 19 17  2  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,996)
4730

>  <Formula> (2,996)
C19H20O5

>  <MolWeight> (2,996)
328.3591

>  <Cat> (2,996)
S9017

>  <Name> (2,996)
Columbianadin

>  <Synonyms> (2,996)
Zosimin, 2-Butenoic acid

>  <Target> (2,996)
Calcium Channel

>  <Form> (2,996)
free base

>  <CAS> (2,996)
5058-13-9

>  <URL> (2,996)
https://www.selleckchem.com/products/columbianadin.html

$$$$
S9018 Luteoloside.cdx
csChFnd80/02212513432D

 32 35  0  0  0  0  0  0  0  0999 V2000
   12.1243    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5499    6.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9748    6.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  1  0  0  0
 17 21  1  6  0  0  0
 16 22  1  1  0  0  0
 15 23  1  6  0  0  0
 14 12  1  1  0  0  0
  7 12  1  0  0  0  0
  5 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 28 31  1  0  0  0  0
 27 32  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,997)
4731

>  <Formula> (2,997)
C21H20O11

>  <MolWeight> (2,997)
448.3769

>  <Cat> (2,997)
S9018

>  <Name> (2,997)
Luteoloside

>  <Synonyms> (2,997)
Cynaroside, Luteolin 7-¦Â-D-Glucopyranoside

>  <Target> (2,997)
3C-Like Protease,ADC Cytotoxin,Enterovirus

>  <Form> (2,997)
free base

>  <CAS> (2,997)
5373-11-5

>  <URL> (2,997)
https://www.selleckchem.com/products/luteoloside.html

$$$$
S9021 (20R)Ginsenoside Rg3.cdx
csChFnd80/02212513432D

 59 64  0  0  0  0  0  0  0  0999 V2000
    8.4903    5.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0660    5.6035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0609    4.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    6.3038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6380    5.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    7.7038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6326    8.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0663    1.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5399    7.7620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7431    8.4778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9074    7.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.9232   12.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2858   14.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,998)
4733

>  <Formula> (2,998)
C42H72O13

>  <MolWeight> (2,998)
785.01328

>  <Cat> (2,998)
S9021

>  <Name> (2,998)
(20R)Ginsenoside Rg3

>  <Synonyms> (2,998)
OG15964

>  <Target> (2,998)
ROS

>  <Form> (2,998)
free base

>  <CAS> (2,998)
38243-03-7

>  <URL> (2,998)
https://www.selleckchem.com/products/20r-ginsenoside-rg3.html

$$$$
S9022 20S-Ginsenoside Rg3.cdx
csChFnd80/02212513432D

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    0.0000    1.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248    7.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6888   12.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6888    8.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1002    9.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0908   12.9192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    9.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467    4.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4445    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2608    4.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4462   13.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0730   11.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078   10.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232    5.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4146   12.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3091   15.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6642   15.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248   11.1702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1002    4.9671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3595    7.2758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5831   10.7164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  1  1  0  0  0  0
 26  1  1  0  0  0  0
  1 40  1  6  0  0  0
  5  2  1  0  0  0  0
 27  2  1  0  0  0  0
  2 42  1  1  0  0  0
  3  7  1  0  0  0  0
 10  3  1  0  0  0  0
  3 13  1  6  0  0  0
  4  5  1  0  0  0  0
 28  4  1  0  0  0  0
  4 43  1  1  0  0  0
  4 11  1  0  0  0  0
  5 58  1  6  0  0  0
  5 22  1  0  0  0  0
  6 13  1  1  0  0  0
  8  6  1  0  0  0  0
 14  6  1  0  0  0  0
  7 24  1  1  0  0  0
 15  7  1  0  0  0  0
 12  8  1  0  0  0  0
  8 35  1  6  0  0  0
 19  9  1  0  0  0  0
 23  9  1  0  0  0  0
  9 56  1  1  0  0  0
 10 36  1  1  0  0  0
 10 17  1  0  0  0  0
 11 29  1  0  0  0  0
 16 11  1  0  0  0  0
 11 57  1  6  0  0  0
 12 37  1  1  0  0  0
 12 18  1  0  0  0  0
 21 14  1  0  0  0  0
 20 15  1  0  0  0  0
 25 16  1  0  0  0  0
 47 16  1  0  0  0  0
 48 16  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  6  0  0  0
 18 21  1  0  0  0  0
 18 39  1  6  0  0  0
 22 19  1  0  0  0  0
 19 41  1  1  0  0  0
 20 45  1  1  0  0  0
 21 46  1  1  0  0  0
 31 23  1  0  0  0  0
 23 30  1  0  0  0  0
 25 24  1  1  0  0  0
 32 25  1  0  0  0  0
 30 26  1  0  0  0  0
 29 27  1  0  0  0  0
 32 28  1  0  0  0  0
 31 44  1  1  0  0  0
 50 31  1  0  0  0  0
 31 53  1  6  0  0  0
 33 34  2  0  0  0  0
 54 33  1  0  0  0  0
 55 33  1  0  0  0  0
 34 49  1  0  0  0  0
 51 45  1  0  0  0  0
 52 46  1  0  0  0  0
 49 50  1  0  0  0  0
 23 59  1  6  0  0  0
M  END
>  <Mol_ID> (2,999)
4734

>  <Formula> (2,999)
C42H72O13

>  <MolWeight> (2,999)
785.01328

>  <Cat> (2,999)
S9022

>  <Name> (2,999)
20S-Ginsenoside Rg3

>  <Synonyms> (2,999)
3b-[2-O-b-D-Glucopyranosyl-b-D-glucopyranosyl)oxy]-dammar-24-ene-12b, 20 diol

>  <Target> (2,999)
Immunology & Inflammation related

>  <Form> (2,999)
free base

>  <CAS> (2,999)
14197-60-5

>  <URL> (2,999)
https://www.selleckchem.com/products/20s-ginsenoside-rg3.html

$$$$
S9040 Maslinic acid.cdx
csChFnd80/02212513432D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.0710    3.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2863    4.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8803    4.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0710    1.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251    4.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    3.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009    2.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    3.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8803    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    6.1056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0710    6.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    1.9336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4401    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    5.4070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5160    7.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    3.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9563    6.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8630    4.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    8.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    1.9336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9563    7.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1124    5.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7547    3.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178    9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4299    9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149    2.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5703    4.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    0.3642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 35  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 36  1  1  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  6  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  1  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  6  0  0  0
 21 25  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  2  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 29  1  0  0  0  0
 25 34  1  1  0  0  0
M  END
>  <Mol_ID> (3,000)
4735

>  <Formula> (3,000)
C30H48O4

>  <MolWeight> (3,000)
472.69972

>  <Cat> (3,000)
S9040

>  <Name> (3,000)
Maslinic acid

>  <Synonyms> (3,000)
Crategolic Acid, 2¦Á-Hydroxyoleanoic Acid

>  <Target> (3,000)
NF-¦ÊB

>  <Form> (3,000)
free base

>  <CAS> (3,000)
4373-41-5

>  <URL> (3,000)
https://www.selleckchem.com/products/maslinic-acid.html

$$$$
S9328 5,6,7-Trimethoxyflavone.cdx
csChFnd80/02212513432D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,001)
4738

>  <Formula> (3,001)
C18H16O5

>  <MolWeight> (3,001)
312.31664

>  <Cat> (3,001)
S9328

>  <Name> (3,001)
5,6,7-Trimethoxyflavone

>  <Synonyms> (3,001)
Baicalein Trimethyl Ether

>  <Target> (3,001)
Antiviral,Bacterial

>  <Form> (3,001)
free base

>  <CAS> (3,001)
973-67-1

>  <URL> (3,001)
https://www.selleckchem.com/products/trimethoxyflavone.html

$$$$
S9339 S-(-)-Cotinine.cdx
csChFnd80/02212513432D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.6814    2.1911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8309    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    1.3827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    3.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224    3.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    0.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9379    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4872    3.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    3.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    0.8566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2622    1.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (3,002)
4739

>  <Formula> (3,002)
C10H12N2O

>  <MolWeight> (3,002)
176.21508

>  <Cat> (3,002)
S9339

>  <Name> (3,002)
S-(-)-Cotinine

>  <Target> (3,002)
Others

>  <Form> (3,002)
free base

>  <CAS> (3,002)
486-56-6

>  <URL> (3,002)
https://www.selleckchem.com/products/s-cotinine.html

$$$$
S9341 3,4-Dimethoxycinnamic acid.cdx
csChFnd80/02212513432D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  7 12  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,003)
4740

>  <Formula> (3,003)
C11H12O4

>  <MolWeight> (3,003)
208.21058

>  <Cat> (3,003)
S9341

>  <Name> (3,003)
3,4-Dimethoxycinnamic acid

>  <Synonyms> (3,003)
Caffeic acid dimethyl ether

>  <Target> (3,003)
Anti-infection

>  <Form> (3,003)
free base

>  <CAS> (3,003)
2316-26-9

>  <URL> (3,003)
https://www.selleckchem.com/products/3-4-dimethoxycinnamic-acid.html

$$$$
S9359 Anthraquinone-2-carboxylic Acid.cdx
csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8412    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363    3.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    5.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    3.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    4.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069    3.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    3.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    5.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,004)
4744

>  <Formula> (3,004)
C15H8O4

>  <MolWeight> (3,004)
252.22162

>  <Cat> (3,004)
S9359

>  <Name> (3,004)
Anthraquinone-2-carboxylic Acid

>  <Target> (3,004)
Others

>  <Form> (3,004)
free base

>  <CAS> (3,004)
117-78-2

>  <URL> (3,004)
https://www.selleckchem.com/products/anthraquinone-2-carboxylic-acid.html

$$$$
S9379 Dihydrocoumarin.cdx
csChFnd80/02212513432D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4327    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    2.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,005)
4749

>  <Formula> (3,005)
C9H8O2

>  <MolWeight> (3,005)
148.15862

>  <Cat> (3,005)
S9379

>  <Name> (3,005)
Dihydrocoumarin

>  <Target> (3,005)
Others

>  <Form> (3,005)
free base

>  <CAS> (3,005)
119-84-6

>  <URL> (3,005)
https://www.selleckchem.com/products/dihydrocoumarin.html

$$$$
S9338 Octyl gallate.cdx
csChFnd80/02212513432D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6508    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    3.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    3.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    5.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    4.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    4.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011    3.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7124    4.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9261    3.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1372    4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3510    3.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5621    4.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7758    3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,006)
4752

>  <Formula> (3,006)
C15H22O5

>  <MolWeight> (3,006)
282.33218

>  <Cat> (3,006)
S9338

>  <Name> (3,006)
Octyl gallate

>  <Synonyms> (3,006)
Progallin O, n-Ocyl gallate, Stabilizer GA-8, Gallic acid octyl ester

>  <Target> (3,006)
Others

>  <Form> (3,006)
free base

>  <CAS> (3,006)
1034-01-1

>  <URL> (3,006)
https://www.selleckchem.com/products/octyl-gallate.html

$$$$
S9372 Ethyl palmitate.cdx
csChFnd80/02212513432D

 20 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,007)
4754

>  <Formula> (3,007)
C18H36O2

>  <MolWeight> (3,007)
284.47724

>  <Cat> (3,007)
S9372

>  <Name> (3,007)
Ethyl palmitate

>  <Synonyms> (3,007)
Ethyl hexadecanoate, Palmitic acid ethyl ester

>  <Target> (3,007)
Others

>  <Form> (3,007)
free base

>  <CAS> (3,007)
628-97-7

>  <URL> (3,007)
https://www.selleckchem.com/products/ethyl-palmitate.html

$$$$
S9382 Thymine.cdx
csChFnd80/02212513432D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    2.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    4.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    0.0148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,008)
4756

>  <Formula> (3,008)
C5H6N2O2

>  <MolWeight> (3,008)
126.11334

>  <Cat> (3,008)
S9382

>  <Name> (3,008)
Thymine

>  <Synonyms> (3,008)
5-methyluracil

>  <Target> (3,008)
DNA/RNA Synthesis

>  <Form> (3,008)
free base

>  <CAS> (3,008)
65-71-4

>  <URL> (3,008)
https://www.selleckchem.com/products/thymine.html

$$$$
GI254023X.cdx
csChFnd80/02212513432D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  6  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,009)
4759

>  <Formula> (3,009)
C21H33N3O4

>  <MolWeight> (3,009)
391.50442

>  <Cat> (3,009)
S8660

>  <Name> (3,009)
GI254023X

>  <Synonyms> (3,009)
GI 4023, SRI028594

>  <Target> (3,009)
Immunology & Inflammation related

>  <Form> (3,009)
free base

>  <CAS> (3,009)
260264-93-5

>  <URL> (3,009)
http://selleckchem.com/products/gi254023x.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/02212513432D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,010)
4761

>  <Formula> (3,010)
C20H21N3O2

>  <MolWeight> (3,010)
335.39964

>  <Cat> (3,010)
S8049

>  <Name> (3,010)
Tubastatin A

>  <Target> (3,010)
Apoptosis related,Autophagy,HDAC

>  <CAS> (3,010)
1252003-15-8

>  <URL> (3,010)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,011)
4762

>  <Formula> (3,011)
C24H29N5O3

>  <MolWeight> (3,011)
435.51876

>  <Cat> (3,011)
S8772

>  <Name> (3,011)
LY 3200882

>  <Synonyms> (3,011)
N/A

>  <Target> (3,011)
TGF-beta/Smad

>  <Form> (3,011)
Free Base

>  <CAS> (3,011)
1898283-02-7

>  <URL> (3,011)
http://www.selleckchem.com/products/ly3200882.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,012)
4763

>  <Formula> (3,012)
C15H16N2O2

>  <MolWeight> (3,012)
256.29974

>  <Cat> (3,012)
S8773

>  <Name> (3,012)
TH34

>  <Synonyms> (3,012)
N/A

>  <Target> (3,012)
HDAC

>  <Form> (3,012)
Free Base

>  <CAS> (3,012)
2196203-96-8

>  <URL> (3,012)
http://www.selleckchem.com/products/th34.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,013)
4764

>  <Formula> (3,013)
C24H24N4O

>  <MolWeight> (3,013)
384.47356

>  <Cat> (3,013)
S8775

>  <Name> (3,013)
HS-1371

>  <Synonyms> (3,013)
N/A

>  <Target> (3,013)
RIP kinase

>  <Form> (3,013)
Free Base

>  <CAS> (3,013)
2158197-70-5

>  <URL> (3,013)
http://www.selleckchem.com/products/hs-1371.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,014)
4765

>  <Formula> (3,014)
C18H13F2N3O3S

>  <MolWeight> (3,014)
389.3759264

>  <Cat> (3,014)
S8776

>  <Name> (3,014)
WM-1119

>  <Synonyms> (3,014)
N/A

>  <Target> (3,014)
Histone Acetyltransferase

>  <Form> (3,014)
Free Base

>  <CAS> (3,014)
2055397-28-7

>  <URL> (3,014)
http://www.selleckchem.com/products/wm-1119.html

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SSE15206

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N/A

>  <Target> (3,015)
Microtubule Associated

>  <Form> (3,015)
Free Base

>  <CAS> (3,015)
1370046-40-4

>  <URL> (3,015)
http://www.selleckchem.com/products/sse15206.html

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>  <Formula> (3,016)
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>  <Cat> (3,016)
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>  <Name> (3,016)
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>  <Synonyms> (3,016)
N/A

>  <Target> (3,016)
Ferroptosis,Nrf2

>  <Form> (3,016)
Free Base

>  <CAS> (3,016)
846557-71-9

>  <URL> (3,016)
http://www.selleckchem.com/products/ml385.html

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4769

>  <Formula> (3,017)
C22H21F3N6O2

>  <MolWeight> (3,017)
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>  <Cat> (3,017)
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>  <Name> (3,017)
CC-90003

>  <Synonyms> (3,017)
N/A

>  <Target> (3,017)
ERK

>  <Form> (3,017)
Free Base

>  <CAS> (3,017)
1621999-82-3

>  <URL> (3,017)
http://www.selleckchem.com/products/cc-90003.html

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  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,018)
4770

>  <Formula> (3,018)
C27H19ClN2O3

>  <MolWeight> (3,018)
454.90436

>  <Cat> (3,018)
S8803

>  <Name> (3,018)
MK-3903

>  <Synonyms> (3,018)
N/A

>  <Target> (3,018)
AMPK

>  <Form> (3,018)
Free Base

>  <CAS> (3,018)
1219737-12-8

>  <URL> (3,018)
http://www.selleckchem.com/products/mk-3903.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,019)
4771

>  <Formula> (3,019)
C17H13ClN2O3

>  <MolWeight> (3,019)
328.74972

>  <Cat> (3,019)
S8813

>  <Name> (3,019)
LIT-927

>  <Synonyms> (3,019)
N/A

>  <Target> (3,019)
CXCR

>  <Form> (3,019)
Free Base

>  <CAS> (3,019)
2172879-52-4

>  <URL> (3,019)
http://www.selleckchem.com/products/lit-927.html

$$$$

csChFnd80/02212513432D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,020)
4772

>  <Formula> (3,020)
C17H11NO7

>  <MolWeight> (3,020)
341.27174

>  <Cat> (3,020)
S9193

>  <Name> (3,020)
Aristolochic acid A

>  <Synonyms> (3,020)
Aristolochic Acid I, Aristolochin, Aristolochine, TR 1736

>  <Target> (3,020)
AP-1,NF-¦ÊB

>  <Form> (3,020)
Free Base

>  <CAS> (3,020)
313-67-7

>  <URL> (3,020)
http://www.selleckchem.com/products/aristolochic-acid-a.html

$$$$

csChFnd80/02212513432D

 31 35  0  0  0  0  0  0  0  0999 V2000
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 10  9  1  0  0  0  0
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M  END
>  <Mol_ID> (3,021)
4773

>  <Formula> (3,021)
C24H28O4

>  <MolWeight> (3,021)
380.47672

>  <Cat> (3,021)
S9201

>  <Name> (3,021)
Levistilide A

>  <Synonyms> (3,021)
Diligustilide

>  <Target> (3,021)
P-gp

>  <Form> (3,021)
Free Base

>  <CAS> (3,021)
88182-33-6

>  <URL> (3,021)
http://www.selleckchem.com/products/levistilide-a.html

$$$$

csChFnd80/02212513432D

 10 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,022)
4779

>  <Formula> (3,022)
C6H6N2O2

>  <MolWeight> (3,022)
138.12404

>  <Cat> (3,022)
S9449

>  <Name> (3,022)
Urocanic acid

>  <Synonyms> (3,022)
N/A

>  <Target> (3,022)
Others

>  <Form> (3,022)
Free Base

>  <CAS> (3,022)
104-98-3

>  <URL> (3,022)
http://www.selleckchem.com/products/urocanic-acid.html

$$$$

csChFnd80/02212513432D

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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5 22  1  0  0  0  0
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 31 32  1  0  0  0  0
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 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
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 35 38  1  1  0  0  0
 34 39  1  6  0  0  0
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M  END
>  <Mol_ID> (3,023)
4783

>  <Formula> (3,023)
C28H32O16

>  <MolWeight> (3,023)
624.54408

>  <Cat> (3,023)
S9455

>  <Name> (3,023)
Isorhamnetin 3-O-neohesperoside

>  <Synonyms> (3,023)
N/A

>  <Target> (3,023)
Others

>  <Form> (3,023)
Free Base

>  <CAS> (3,023)
55033-90-4

>  <URL> (3,023)
http://www.selleckchem.com/products/isorhamnetin-3-o-neohesperoside.html

$$$$

csChFnd80/02212513432D

 13 13  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (3,024)
4786

>  <Formula> (3,024)
C11H22ClN

>  <MolWeight> (3,024)
203.75208

>  <Cat> (3,024)
S9459

>  <Name> (3,024)
Mecamylamine Hydrochloride

>  <Synonyms> (3,024)
N/A

>  <Target> (3,024)
AChR

>  <Form> (3,024)
Hydrochloride

>  <CAS> (3,024)
826-39-1

>  <URL> (3,024)
N/A

$$$$

csChFnd80/02212513432D

 42 41  0  0  0  0  0  0  0  0999 V2000
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    8.4849   17.4846    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1238   11.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8849   17.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4436    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7963   17.3361    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    8.2110    1.3848    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
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  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
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 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (3,025)
4789

>  <Formula> (3,025)
C32H52Br2N4O4

>  <MolWeight> (3,025)
716.58768

>  <Cat> (3,025)
S9463

>  <Name> (3,025)
Demecarium Bromide

>  <Synonyms> (3,025)
N/A

>  <Target> (3,025)
AChR

>  <Form> (3,025)
Bromide

>  <CAS> (3,025)
56-94-0

>  <URL> (3,025)
N/A

$$$$

csChFnd80/02212513432D

 35 39  0  0  0  0  0  0  0  0999 V2000
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   10.8917    4.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8882    6.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (3,026)
4804

>  <Formula> (3,026)
C30H48O2

>  <MolWeight> (3,026)
440.70092

>  <Cat> (3,026)
S9485

>  <Name> (3,026)
Waltonitone

>  <Synonyms> (3,026)
N/A

>  <Target> (3,026)
Others

>  <Form> (3,026)
Free Base

>  <CAS> (3,026)
1252676-55-3

>  <URL> (3,026)
http://www.selleckchem.com/products/waltonitone.html

$$$$

csChFnd80/02212513432D

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 15 12  1  0  0  0  0
 18 13  2  0  0  0  0
 19 14  2  0  0  0  0
 22 15  1  0  0  0  0
 26 18  1  0  0  0  0
 25 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 27  1  0  0  0  0
 28 25  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,027)
4806

>  <Formula> (3,027)
C20H28O8

>  <MolWeight> (3,027)
396.43152

>  <Cat> (3,027)
S9488

>  <Name> (3,027)
Lobetyolin

>  <Synonyms> (3,027)
N/A

>  <Target> (3,027)
Immunology & Inflammation related

>  <Form> (3,027)
Free Base

>  <CAS> (3,027)
129277-38-9

>  <URL> (3,027)
http://www.selleckchem.com/products/praeruptorin-d.html

$$$$

csChFnd80/02212513432D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.3036    6.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0761    4.1095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2811    4.8149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6420    4.1097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4316    2.0008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5086    6.9094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7159    6.1991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6466    2.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8545    4.8027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0669    6.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    1.9992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4363    4.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    2.6977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9435    5.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5236    8.3107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2131    4.0878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5080    4.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    6.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9390    6.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1644    6.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7287    9.0159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9420    8.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3437    1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9617    5.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    5.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3882    3.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9444    4.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3822    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103    9.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436   10.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5388    5.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839    3.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742    1.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9 19  1  0  0  0  0
 10  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 14 17  1  0  0  0  0
  7 15  1  1  0  0  0
 16  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18  3  1  0  0  0  0
 19 10  1  0  0  0  0
 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 23  1  0  0  0  0
 25  5  1  0  0  0  0
  5 26  1  1  0  0  0
  2 27  1  1  0  0  0
  4 28  1  1  0  0  0
 12 29  1  1  0  0  0
 14 30  1  1  0  0  0
  3 31  1  6  0  0  0
 32 15  1  0  0  0  0
 17 33  1  6  0  0  0
 34 25  1  0  0  0  0
 16 35  1  1  0  0  0
 23 36  1  6  0  0  0
  2  9  1  0  0  0  0
 20 18  1  0  0  0  0
 24 21  1  0  0  0  0
 12  8  1  0  0  0  0
 14  5  1  0  0  0  0
  6 37  1  1  0  0  0
  2  3  1  0  0  0  0
  9 38  1  6  0  0  0
  3  1  1  0  0  0  0
  8 39  1  6  0  0  0
M  END
>  <Mol_ID> (3,028)
4809

>  <Formula> (3,028)
C30H48O6

>  <MolWeight> (3,028)
504.69852

>  <Cat> (3,028)
S9502

>  <Name> (3,028)
Madecassic acid

>  <Synonyms> (3,028)
Brahmic acid

>  <Target> (3,028)
COX,Immunology & Inflammation related,Interleukins,NF-¦ÊB,NOS,TNF-alpha

>  <Form> (3,028)
Free Base

>  <CAS> (3,028)
18449-41-7

>  <URL> (3,028)
http://www.selleckchem.com/products/madecassic-acid.html

$$$$

csChFnd80/02212513432D

 36 40  0  0  0  0  0  0  0  0999 V2000
    7.2960    4.0995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2960    5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    3.4134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6299    3.4134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7159    5.5263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5059    6.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8399    4.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6299    2.0047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4199    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    6.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5466    4.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    3.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7159    4.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    2.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    4.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9259    6.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    7.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7159    8.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    3.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0049    3.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9259    7.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960    2.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9371    4.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    4.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    4.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3119    9.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740    9.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4878    4.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    0.6503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    2.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
 12  1  1  0  0  0  0
  1 26  1  6  0  0  0
  6  2  1  0  0  0  0
 10  2  2  0  0  0  0
  7  3  1  0  0  0  0
 13  3  1  0  0  0  0
  3 28  1  1  0  0  0
  4  7  1  0  0  0  0
 17  4  1  0  0  0  0
  4 29  1  1  0  0  0
  4  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 11  1  1  0  0  0
 19  5  1  0  0  0  0
  5  6  1  0  0  0  0
 20  6  1  0  0  0  0
  6 34  1  1  0  0  0
 14  7  1  0  0  0  0
  7 36  1  6  0  0  0
  8 18  1  0  0  0  0
  9  8  1  0  0  0  0
  8 35  1  6  0  0  0
 16  9  1  0  0  0  0
 30  9  1  0  0  0  0
 31  9  1  0  0  0  0
 14 10  1  0  0  0  0
 23 11  2  0  0  0  0
 27 11  1  0  0  0  0
 15 12  1  0  0  0  0
 18 13  1  0  0  0  0
 24 16  2  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 25 19  1  0  0  0  0
 21 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 21  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,029)
4810

>  <Formula> (3,029)
C30H46O3

>  <MolWeight> (3,029)
454.68444

>  <Cat> (3,029)
S9505

>  <Name> (3,029)
Oleanonic Acid

>  <Synonyms> (3,029)
3-Ketooleanolic Acid, 3-Oxooleanolic acid

>  <Target> (3,029)
Others

>  <Form> (3,029)
Free Base

>  <CAS> (3,029)
17990-42-0

>  <URL> (3,029)
http://www.selleckchem.com/products/oleanonic-acid.html

$$$$

csChFnd80/02212513432D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0044    2.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    2.7963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8501    4.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512    2.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,030)
4811

>  <Formula> (3,030)
C8H11NO3

>  <MolWeight> (3,030)
169.17784

>  <Cat> (3,030)
S9507

>  <Name> (3,030)
(?)-Norepinephrine

>  <Synonyms> (3,030)
Arterenol, Levarterenol, L-Noradrenaline

>  <Target> (3,030)
Adrenergic Receptor

>  <Form> (3,030)
Free Base

>  <CAS> (3,030)
51-41-2

>  <URL> (3,030)
http://www.selleckchem.com/products/norepinephrine.html

$$$$

csChFnd80/02212513432D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.9495    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    6.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061    6.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    7.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    5.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    7.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110    5.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091    8.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    5.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8438    8.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    5.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787    1.3995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0455    3.3861    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,031)
4814

>  <Formula> (3,031)
C19H22ClN

>  <MolWeight> (3,031)
299.83768

>  <Cat> (3,031)
S9510

>  <Name> (3,031)
Protriptyline hydrochloride

>  <Synonyms> (3,031)
N/A

>  <Target> (3,031)
5-HT Receptor

>  <Form> (3,031)
hydrochloride

>  <CAS> (3,031)
1225-55-4

>  <URL> (3,031)
http://www.selleckchem.com/products/protriptyline-hydrochloride.html

$$$$

csChFnd80/02212513432D

 68 71  0  0  0  0  0  0  0  0999 V2000
    3.6263    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2736    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4730    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8999    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1063    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3127    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5262    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7326    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9530    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,032)
4815

>  <Formula> (3,032)
C44H64O24

>  <MolWeight> (3,032)
976.96456

>  <Cat> (3,032)
S9511

>  <Name> (3,032)
Crocin I

>  <Synonyms> (3,032)
N/A

>  <Target> (3,032)
Others

>  <Form> (3,032)
Free Base

>  <CAS> (3,032)
94238-00-3

>  <URL> (3,032)
http://www.selleckchem.com/products/crocin-i.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,033)
4816

>  <Formula> (3,033)
C30H48O5

>  <MolWeight> (3,033)
488.69912

>  <Cat> (3,033)
S9514

>  <Name> (3,033)
Rotundic acid

>  <Synonyms> (3,033)
Rutundic acid

>  <Target> (3,033)
Akt,mTOR,p38 MAPK

>  <Form> (3,033)
Free Base

>  <CAS> (3,033)
20137-37-5

>  <URL> (3,033)
http://www.selleckchem.com/products/rotundic-acid.html

$$$$

csChFnd80/02212513432D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,034)
4818

>  <Formula> (3,034)
C15H22O2

>  <MolWeight> (3,034)
234.33398

>  <Cat> (3,034)
S9554

>  <Name> (3,034)
Bakkenolide A

>  <Synonyms> (3,034)
Fukinanolid

>  <Target> (3,034)
Others

>  <Form> (3,034)
Free Base

>  <CAS> (3,034)
19906-72-0

>  <URL> (3,034)
http://www.selleckchem.com/products/bakkenolide-a.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,035)
4827

>  <Formula> (3,035)
C38H37ClN8O7S

>  <MolWeight> (3,035)
785.26778

>  <Cat> (3,035)
S8296

>  <Name> (3,035)
dBET1

>  <Synonyms> (3,035)
N/A

>  <Target> (3,035)
Epigenetic Reader Domain,PROTAC

>  <Form> (3,035)
free base

>  <CAS> (3,035)
1799711-21-9

>  <URL> (3,035)
http://www.selleck.cn/products/bet1.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,036)
4829

>  <Formula> (3,036)
C25H27N3O5

>  <MolWeight> (3,036)
449.49898

>  <Cat> (3,036)
S8760

>  <Name> (3,036)
Iberdomide (CC220)

>  <Synonyms> (3,036)
N/A

>  <Target> (3,036)
Apoptosis related,E3 Ligase ,E3 ligase Ligand,Immunology & Inflammation related

>  <Form> (3,036)
free base

>  <CAS> (3,036)
1323403-33-3

>  <URL> (3,036)
http://www.selleck.cn/products/iberdomide.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,037)
4830

>  <Formula> (3,037)
C42H45ClN8O7S

>  <MolWeight> (3,037)
841.3741

>  <Cat> (3,037)
S8762

>  <Name> (3,037)
dBET6

>  <Synonyms> (3,037)
N/A

>  <Target> (3,037)
Apoptosis related,Epigenetic Reader Domain,Myc,PROTAC

>  <Form> (3,037)
free base

>  <CAS> (3,037)
1950634-92-0

>  <URL> (3,037)
http://www.selleck.cn/products/dbet6.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,038)
4832

>  <Formula> (3,038)
C25H26N8O2S2

>  <MolWeight> (3,038)
534.65634

>  <Cat> (3,038)
S8778

>  <Name> (3,038)
UPGL00004

>  <Synonyms> (3,038)
N/A

>  <Target> (3,038)
Glutaminase

>  <Form> (3,038)
free base

>  <CAS> (3,038)
1890169-95-5

>  <URL> (3,038)
http://www.selleck.cn/products/upgl00004.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,039)
4833

>  <Formula> (3,039)
C24H26FN7O3

>  <MolWeight> (3,039)
479.5067432

>  <Cat> (3,039)
S8780

>  <Name> (3,039)
AZD3229

>  <Synonyms> (3,039)
N/A

>  <Target> (3,039)
c-Kit,PDGFR

>  <Form> (3,039)
free base

>  <CAS> (3,039)
2248003-60-1

>  <URL> (3,039)
http://www.selleck.cn/products/azd3229.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,040)
4835

>  <Formula> (3,040)
C18H11F3N2O

>  <MolWeight> (3,040)
328.2879496

>  <Cat> (3,040)
S8807

>  <Name> (3,040)
PFK158

>  <Synonyms> (3,040)
N/A

>  <Target> (3,040)
Autophagy,PFKFB

>  <Form> (3,040)
free base

>  <CAS> (3,040)
1462249-75-7

>  <URL> (3,040)
http://www.selleck.cn/products/pfk158.html

$$$$

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 21 22  1  0  0  0  0
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 24 25  1  0  0  0  0
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 37 33  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (3,041)
4836

>  <Formula> (3,041)
C31H39Cl2N5

>  <MolWeight> (3,041)
552.58086

>  <Cat> (3,041)
S8808

>  <Name> (3,041)
DC661

>  <Synonyms> (3,041)
N/A

>  <Target> (3,041)
Apoptosis related,Autophagy

>  <Form> (3,041)
free base

>  <CAS> (3,041)
1872387-43-3

>  <URL> (3,041)
http://www.selleck.cn/products/dc661.html

$$$$

csChFnd80/02212513432D

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  3  7  1  0  0  0  0
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  4  9  1  0  0  0  0
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M  END
>  <Mol_ID> (3,042)
4837

>  <Formula> (3,042)
C27H24F3N5O2

>  <MolWeight> (3,042)
507.5069696

>  <Cat> (3,042)
S8810

>  <Name> (3,042)
SPHINX31

>  <Synonyms> (3,042)
N/A

>  <Target> (3,042)
Serine/threonin kinase

>  <Form> (3,042)
free base

>  <CAS> (3,042)
1818389-84-2

>  <URL> (3,042)
http://www.selleck.cn/products/sphinx31.html

$$$$

csChFnd80/02212513432D

 39 43  0  0  0  0  0  0  0  0999 V2000
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   10.9601    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23  9  1  0  0  0  0
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M  END
>  <Mol_ID> (3,043)
4839

>  <Formula> (3,043)
C30H35N7O2

>  <MolWeight> (3,043)
525.6446

>  <Cat> (3,043)
S8817

>  <Name> (3,043)
Almonertinib (HS-10296)

>  <Synonyms> (3,043)
Aumolertinib, Ameile

>  <Target> (3,043)
EGFR

>  <Form> (3,043)
Free Base

>  <CAS> (3,043)
1899921-05-1

>  <URL> (3,043)
http://www.selleck.cn/products/hs-10296.html

$$$$

csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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  3 14  1  0  0  0  0
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 13 17  1  0  0  0  0
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M  END
>  <Mol_ID> (3,044)
4842

>  <Formula> (3,044)
C15H19Br2ClN4

>  <MolWeight> (3,044)
450.59916

>  <Cat> (3,044)
S8840

>  <Name> (3,044)
SEL120 (SEL120-34A) hydrochloride

>  <Synonyms> (3,044)
SEL120-34

>  <Target> (3,044)
CDK

>  <Form> (3,044)
hydrochloride

>  <CAS> (3,044)
1609452-30-3

>  <URL> (3,044)
http://www.selleck.cn/products/sel120.html

$$$$

csChFnd80/02212513432D

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>  <MolWeight> (3,045)
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>  <Cat> (3,045)
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>  <Name> (3,045)
compound 3i (666-15)

>  <Synonyms> (3,045)
N/A

>  <Target> (3,045)
Epigenetic Reader Domain

>  <Form> (3,045)
Free Base

>  <CAS> (3,045)
1433286-70-4

>  <URL> (3,045)
http://www.selleck.cn/products/compound-3i.html

$$$$

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4845

>  <Formula> (3,046)
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>  <MolWeight> (3,046)
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>  <Cat> (3,046)
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>  <Name> (3,046)
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>  <Synonyms> (3,046)
Y-0166

>  <Target> (3,046)
Others

>  <Form> (3,046)
Free Base

>  <CAS> (3,046)
76296-75-8

>  <URL> (3,046)
http://www.selleck.cn/products/polyphyllin-vii.html

$$$$

csChFnd80/02212513432D

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C17H18F2N2O

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>  <Synonyms> (3,047)
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>  <Target> (3,047)
HDAC

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Free Base

>  <CAS> (3,047)
1816294-67-3

>  <URL> (3,047)
http://www.selleck.cn/products/sr4370.html

$$$$

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1627929-55-8

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Free Base

>  <CAS> (3,051)
1628607-64-6

>  <URL> (3,051)
http://www.selleck.cn/products/incb054329.html

$$$$

csChFnd80/02212513432D

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4855

>  <Formula> (3,052)
C19H28Cl2N4O2

>  <MolWeight> (3,052)
415.35722

>  <Cat> (3,052)
S8769

>  <Name> (3,052)
Tinostamustine(EDO-S101)

>  <Synonyms> (3,052)
N/A

>  <Target> (3,052)
HDAC

>  <Form> (3,052)
Free Base

>  <CAS> (3,052)
1236199-60-2

>  <URL> (3,052)
http://www.selleck.cn/products/tinostamustine.html

$$$$

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4856

>  <Formula> (3,053)
C32H31N3O5S

>  <MolWeight> (3,053)
569.67064

>  <Cat> (3,053)
S8788

>  <Name> (3,053)
CH7057288

>  <Synonyms> (3,053)
N/A

>  <Target> (3,053)
Trk receptor

>  <Form> (3,053)
Free Base

>  <CAS> (3,053)
2095616-82-1

>  <URL> (3,053)
http://www.selleck.cn/products/ch7057288.html

$$$$

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>  <Mol_ID> (3,054)
4857

>  <Formula> (3,054)
C27H29N5O3

>  <MolWeight> (3,054)
471.55086

>  <Cat> (3,054)
S8791

>  <Name> (3,054)
Zanubrutinib (BGB-3111)

>  <Synonyms> (3,054)
N/A

>  <Target> (3,054)
BTK

>  <Form> (3,054)
Free Base

>  <CAS> (3,054)
1691249-45-2

>  <URL> (3,054)
http://www.selleck.cn/products/zanubrutini-bgb-3111.html

$$$$

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M  END
>  <Mol_ID> (3,055)
4859

>  <Formula> (3,055)
C22H16F4N4OS

>  <MolWeight> (3,055)
460.4472528

>  <Cat> (3,055)
S8793

>  <Name> (3,055)
ULK-101

>  <Synonyms> (3,055)
N/A

>  <Target> (3,055)
Autophagy,ULK

>  <Form> (3,055)
Free Base

>  <CAS> (3,055)
2443816-45-1

>  <URL> (3,055)
http://www.selleck.cn/products/ulk-101.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,056)
4860

>  <Formula> (3,056)
C27H23FN4O4

>  <MolWeight> (3,056)
486.4943232

>  <Cat> (3,056)
S8795

>  <Name> (3,056)
FDL169

>  <Synonyms> (3,056)
N/A

>  <Target> (3,056)
CFTR

>  <Form> (3,056)
Free Base

>  <CAS> (3,056)
1628416-28-3

>  <URL> (3,056)
http://www.selleck.cn/products/fdl169.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,057)
4861

>  <Formula> (3,057)
C18H23ClN4O

>  <MolWeight> (3,057)
346.85442

>  <Cat> (3,057)
S8438

>  <Name> (3,057)
T-3775440 HCl

>  <Synonyms> (3,057)
N/A

>  <Target> (3,057)
Histone Demethylase,LSD1

>  <Form> (3,057)
HCl

>  <CAS> (3,057)
1422535-52-1

>  <URL> (3,057)
http://www.selleck.cn/products/t-3775440-hcl.html

$$$$

csChFnd80/02212513432D

 33 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,058)
4862

>  <Formula> (3,058)
C21H17N9O2S

>  <MolWeight> (3,058)
459.48378

>  <Cat> (3,058)
S8676

>  <Name> (3,058)
Glumetinib (SCC244)

>  <Synonyms> (3,058)
N/A

>  <Target> (3,058)
c-Met,RON

>  <Form> (3,058)
free base

>  <CAS> (3,058)
1642581-63-2

>  <URL> (3,058)
http://www.selleck.cn/products/glumetinib.html

$$$$

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Bcl-6

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free base

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2166387-64-8

>  <URL> (3,060)
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HDAC

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1815580-06-3

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>  <URL> (3,062)
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1855871-76-9

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Ras

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2244904-70-7

>  <URL> (3,064)
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AhR

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2162982-11-6

>  <URL> (3,065)
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M  END
>  <Mol_ID> (3,067)
4872

>  <Formula> (3,067)
C21H31N5O2

>  <MolWeight> (3,067)
385.50314

>  <Cat> (3,067)
S8864

>  <Name> (3,067)
ZT-12-037-01

>  <Synonyms> (3,067)
N/A

>  <Target> (3,067)
Serine/threonin kinase

>  <Form> (3,067)
free base

>  <CAS> (3,067)
2328073-61-4

>  <URL> (3,067)
http://www.selleck.cn/products/zt-12-037-01.html

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csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,068)
4875

>  <Formula> (3,068)
C17H17BrF3N7O2S

>  <MolWeight> (3,068)
520.3267896

>  <Cat> (3,068)
S8872

>  <Name> (3,068)
GSK8612

>  <Synonyms> (3,068)
N/A

>  <Target> (3,068)
TBK1

>  <Form> (3,068)
free base

>  <CAS> (3,068)
2361659-62-1

>  <URL> (3,068)
http://www.selleck.cn/products/gsk8612.html

$$$$

csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,069)
4877

>  <Formula> (3,069)
C22H25NO3

>  <MolWeight> (3,069)
351.4388

>  <Cat> (3,069)
S2933

>  <Name> (3,069)
AM580

>  <Synonyms> (3,069)
N/A

>  <Target> (3,069)
Retinoid Receptor

>  <Form> (3,069)
Free Base

>  <CAS> (3,069)
102121-60-8

>  <URL> (3,069)
http://www.selleck.cn/products/am580.html

$$$$

csChFnd80/02212513432D

 40 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,070)
4878

>  <Formula> (3,070)
C26H29Cl4FN6O3

>  <MolWeight> (3,070)
634.3572632

>  <Cat> (3,070)
S2934

>  <Name> (3,070)
Ensartinib (X-396) dihydrochloride

>  <Synonyms> (3,070)
N/A

>  <Target> (3,070)
ALK

>  <Form> (3,070)
Dihydrochloride

>  <CAS> (3,070)
2137030-98-7

>  <URL> (3,070)
http://www.selleck.cn/products/ensartinib-dihydrochloride.html

$$$$

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 19 30  1  6  0  0  0
 22 31  1  0  0  0  0
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 24 33  1  1  0  0  0
 24 31  1  0  0  0  0
 25 34  1  0  0  0  0
 29 35  2  0  0  0  0
 31 36  1  6  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
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 34 40  1  6  0  0  0
 35 41  1  0  0  0  0
 42 36  1  1  0  0  0
 39 43  1  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  1  0  0  0
 46 50  1  6  0  0  0
 47 51  1  6  0  0  0
 47 48  1  0  0  0  0
 48 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END
>  <Mol_ID> (3,071)
4879

>  <Formula> (3,071)
C42H69NO15

>  <MolWeight> (3,071)
827.99496

>  <Cat> (3,071)
S4421

>  <Name> (3,071)
Josamycin

>  <Synonyms> (3,071)
EN-141, Kitasamycin A3, Leucomycin A3, Turimycin A5

>  <Target> (3,071)
Antibiotics

>  <Form> (3,071)
Free Base

>  <CAS> (3,071)
16846-24-5

>  <URL> (3,071)
http://www.selleck.cn/products/josamycin.html

$$$$

csChFnd80/02212513432D

 30 32  0  0  0  0  0  0  0  0999 V2000
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   15.7612    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8859    1.5874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3  7  1  0  0  0  0
 11 12  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 20 21  1  0  0  0  0
 27  1  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
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 13 20  1  0  0  0  0
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M  END
>  <Mol_ID> (3,072)
4884

>  <Formula> (3,072)
C21H16F3N3O3

>  <MolWeight> (3,072)
415.3652496

>  <Cat> (3,072)
S6526

>  <Name> (3,072)
SKLB 610

>  <Synonyms> (3,072)
N/A

>  <Target> (3,072)
FGFR,PDGFR,VEGFR

>  <Form> (3,072)
Free Base

>  <CAS> (3,072)
1125780-41-7

>  <URL> (3,072)
http://www.selleck.cn/products/sklb610.html

$$$$

csChFnd80/02212513432D

 23 25  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
  8 13  1  0  0  0  0
 15 16  1  0  0  0  0
  7 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
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M  END
>  <Mol_ID> (3,073)
4885

>  <Formula> (3,073)
C17H16BrN3O2

>  <MolWeight> (3,073)
374.23184

>  <Cat> (3,073)
S6530

>  <Name> (3,073)
EBE-A22

>  <Synonyms> (3,073)
N/A

>  <Target> (3,073)
EGFR

>  <Form> (3,073)
Free Base

>  <CAS> (3,073)
229476-53-3

>  <URL> (3,073)
http://www.selleck.cn/products/ebe-a22.html

$$$$

csChFnd80/02212513432D

 25 27  0  0  0  0  0  0  0  0999 V2000
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 10  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
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 17 12  1  0  0  0  0
 14 13  1  0  0  0  0
 21 14  2  0  0  0  0
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 15 17  1  0  0  0  0
 18 15  1  0  0  0  0
 16 18  1  0  0  0  0
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M  END
>  <Mol_ID> (3,074)
4886

>  <Formula> (3,074)
C18H24N6O

>  <MolWeight> (3,074)
340.42276

>  <Cat> (3,074)
S6531

>  <Name> (3,074)
Bohemine

>  <Synonyms> (3,074)
N/A

>  <Target> (3,074)
CDK

>  <Form> (3,074)
Free Base

>  <CAS> (3,074)
189232-42-6

>  <URL> (3,074)
http://www.selleck.cn/products/bohemine.html

$$$$

csChFnd80/02212513432D

 34 37  0  0  0  0  0  0  0  0999 V2000
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212779-48-1

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csChFnd80/02212513432D

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M  END
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4893

>  <Formula> (3,080)
C14H15NO5S

>  <MolWeight> (3,080)
309.3376

>  <Cat> (3,080)
S6558

>  <Name> (3,080)
Irosustat (BN83495)

>  <Synonyms> (3,080)
STX64

>  <Target> (3,080)
Others

>  <Form> (3,080)
Free Base

>  <CAS> (3,080)
288628-05-7

>  <URL> (3,080)
http://www.selleck.cn/products/irosustat.html

$$$$

csChFnd80/02212513432D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,081)
4896

>  <Formula> (3,081)
C18H17ClF3N3O3

>  <MolWeight> (3,081)
415.7940896

>  <Cat> (3,081)
S6564

>  <Name> (3,081)
ML348

>  <Synonyms> (3,081)
GNF-Pf-1127

>  <Target> (3,081)
Phospholipase (e.g. PLA)

>  <Form> (3,081)
Free Base

>  <CAS> (3,081)
899713-86-1

>  <URL> (3,081)
http://www.selleck.cn/products/ml348.html

$$$$

csChFnd80/02212513432D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
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4897

>  <Formula> (3,082)
C14H12N2O4

>  <MolWeight> (3,082)
272.25608

>  <Cat> (3,082)
S6568

>  <Name> (3,082)
ML346

>  <Synonyms> (3,082)
N/A

>  <Target> (3,082)
HSP (HSP90)

>  <Form> (3,082)
Free Base

>  <CAS> (3,082)
100872-83-1

>  <URL> (3,082)
http://www.selleck.cn/products/ml346.html

$$$$

csChFnd80/02212513432D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
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4898

>  <Formula> (3,083)
C15H14Cl2N2O3S

>  <MolWeight> (3,083)
373.25426

>  <Cat> (3,083)
S6572

>  <Name> (3,083)
ML335

>  <Synonyms> (3,083)
N/A

>  <Target> (3,083)
Potassium Channel

>  <Form> (3,083)
Free Base

>  <CAS> (3,083)
825658-06-8

>  <URL> (3,083)
http://www.selleck.cn/products/ml335.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,084)
4903

>  <Formula> (3,084)
C27H38O3

>  <MolWeight> (3,084)
410.58882

>  <Cat> (3,084)
S6589

>  <Name> (3,084)
Norethisterone Enanthate

>  <Synonyms> (3,084)
Norethindrone Enanthate

>  <Target> (3,084)
Others

>  <Form> (3,084)
Free Base

>  <CAS> (3,084)
3836-23-5

>  <URL> (3,084)
http://www.selleck.cn/products/norethisterone-enanthate.html

$$$$

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M  END
>  <Mol_ID> (3,085)
4904

>  <Formula> (3,085)
C26H33NaO8

>  <MolWeight> (3,085)
496.52519

>  <Cat> (3,085)
S6593

>  <Name> (3,085)
Methylprednisolone sodium succinate

>  <Synonyms> (3,085)
U-9088, 6¦Á-Methylprednisolone 21-hemisuccinate Sodium

>  <Target> (3,085)
Immunology & Inflammation related

>  <Form> (3,085)
Sodium succinate

>  <CAS> (3,085)
2375-03-3

>  <URL> (3,085)
http://www.selleck.cn/products/methylprednisolone-sodium-succinate.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,086)
4905

>  <Formula> (3,086)
C30H32ClN7O2

>  <MolWeight> (3,086)
558.07378

>  <Cat> (3,086)
S6595

>  <Name> (3,086)
THZ531

>  <Synonyms> (3,086)
N/A

>  <Target> (3,086)
CDK

>  <Form> (3,086)
Free Base

>  <CAS> (3,086)
1702809-17-3

>  <URL> (3,086)
http://www.selleck.cn/products/thz531.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,087)
4907

>  <Formula> (3,087)
C20H21N5O4

>  <MolWeight> (3,087)
395.41184

>  <Cat> (3,087)
S6598

>  <Name> (3,087)
IRAK-1-4 Inhibitor I

>  <Synonyms> (3,087)
N/A

>  <Target> (3,087)
IRAK

>  <Form> (3,087)
Free Base

>  <CAS> (3,087)
509093-47-4

>  <URL> (3,087)
http://www.selleck.cn/products/irak-1-4-inhibitor-i.html

$$$$

csChFnd80/02212513432D

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M  END
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4913

>  <Formula> (3,093)
C22H21BrCl2N6O

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S6619

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>  <Synonyms> (3,093)
N/A

>  <Target> (3,093)
Adenosine Kinase

>  <Form> (3,093)
Dihydrochloride

>  <CAS> (3,093)
1188890-28-9

>  <URL> (3,093)
http://www.selleck.cn/products/abt-702-dihydrochloride.html

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csChFnd80/02212513432D

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4914

>  <Formula> (3,094)
C19H21ClFN3O4S

>  <MolWeight> (3,094)
441.9041432

>  <Cat> (3,094)
S6620

>  <Name> (3,094)
Danirixin (GSK1325756)

>  <Synonyms> (3,094)
N/A

>  <Target> (3,094)
CXCR,Interleukins

>  <Form> (3,094)
Free Base

>  <CAS> (3,094)
954126-98-8

>  <URL> (3,094)
http://www.selleck.cn/products/danirixin.html

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4916

>  <Formula> (3,095)
C17H16N8

>  <MolWeight> (3,095)
332.36254

>  <Cat> (3,095)
S6623

>  <Name> (3,095)
APY29

>  <Synonyms> (3,095)
N/A

>  <Target> (3,095)
IRE1

>  <Form> (3,095)
Free Base

>  <CAS> (3,095)
1216665-49-4

>  <URL> (3,095)
http://www.selleck.cn/products/apy29.html

$$$$

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4918

>  <Formula> (3,096)
C24H23N7O4

>  <MolWeight> (3,096)
473.48392

>  <Cat> (3,096)
S6625

>  <Name> (3,096)
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>  <Synonyms> (3,096)
N/A

>  <Target> (3,096)
HIV Protease

>  <Form> (3,096)
Free Base

>  <CAS> (3,096)
701213-36-7

>  <URL> (3,096)
http://www.selleck.cn/products/temsavir-bms-626529.html

$$$$

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Dehydrogenase

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Free Base

>  <CAS> (3,097)
96187-53-0

>  <URL> (3,097)
http://www.selleck.cn/products/brequinar.html

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csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,098)
4922

>  <Formula> (3,098)
C21H15F2N3O3S

>  <MolWeight> (3,098)
427.4239064

>  <Cat> (3,098)
S6629

>  <Name> (3,098)
GNE-617

>  <Synonyms> (3,098)
N/A

>  <Target> (3,098)
NAMPT

>  <Form> (3,098)
Free Base

>  <CAS> (3,098)
1362154-70-8

>  <URL> (3,098)
http://www.selleck.cn/products/gne-617.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,099)
4923

>  <Formula> (3,099)
C25H28ClN3O4

>  <MolWeight> (3,099)
469.96052

>  <Cat> (3,099)
S6631

>  <Name> (3,099)
Belotecan (CKD-602) hydrochloride

>  <Synonyms> (3,099)
N/A

>  <Target> (3,099)
Topoisomerase

>  <Form> (3,099)
Hydrochloride

>  <CAS> (3,099)
213819-48-8

>  <URL> (3,099)
http://www.selleck.cn/products/belotecan-ckd-602-hydrochloride.html

$$$$

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 34 37  0  0  0  0  0  0  0  0999 V2000
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4924

>  <Formula> (3,100)
C27H24N2O5

>  <MolWeight> (3,100)
456.48986

>  <Cat> (3,100)
S6633

>  <Name> (3,100)
AM 095

>  <Synonyms> (3,100)
N/A

>  <Target> (3,100)
LPA Receptor

>  <Form> (3,100)
Free Base

>  <CAS> (3,100)
1228690-36-5

>  <URL> (3,100)
http://www.selleck.cn/products/am-095.html

$$$$

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TRP Channel

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>  <CAS> (3,101)
883031-03-6

>  <URL> (3,101)
http://www.selleck.cn/products/hc-067047.html

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>  <Formula> (3,102)
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380.7747296

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S6643

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R-7050

>  <Synonyms> (3,102)
N/A

>  <Target> (3,102)
TNF-alpha

>  <Form> (3,102)
Free Base

>  <CAS> (3,102)
303997-35-5

>  <URL> (3,102)
http://www.selleck.cn/products/r-7050.html

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>  <Mol_ID> (3,103)
4930

>  <Formula> (3,103)
C18H22F2N4O5S2

>  <MolWeight> (3,103)
476.5178864

>  <Cat> (3,103)
S6645

>  <Name> (3,103)
AZD5069

>  <Synonyms> (3,103)
N/A

>  <Target> (3,103)
CXCR

>  <Form> (3,103)
Free Base

>  <CAS> (3,103)
878385-84-3

>  <URL> (3,103)
http://www.selleck.cn/products/azd-5069.html

$$$$

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>  <Mol_ID> (3,104)
4931

>  <Formula> (3,104)
C20H21N7O3

>  <MolWeight> (3,104)
407.42584

>  <Cat> (3,104)
S6646

>  <Name> (3,104)
Ciforadenant?(CPI-444)

>  <Synonyms> (3,104)
V81444

>  <Target> (3,104)
Adenosine Receptor

>  <Form> (3,104)
Free Base

>  <CAS> (3,104)
1202402-40-1

>  <URL> (3,104)
http://www.selleck.cn/products/cpi-444.html

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>  <Mol_ID> (3,105)
4933

>  <Formula> (3,105)
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384.4239832

>  <Cat> (3,105)
S6655

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>  <Synonyms> (3,105)
N/A

>  <Target> (3,105)
Histone Acetyltransferase

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Free Base

>  <CAS> (3,105)
2055397-18-5

>  <URL> (3,105)
http://www.selleck.cn/products/wm-8014.html

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N/A

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Serine/threonin kinase

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Free Base

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2226517-76-4

>  <URL> (3,106)
http://www.selleck.cn/products/sgc-gak-1.html

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csChFnd80/02212513432D

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IQ-1S

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N/A

>  <Target> (3,107)
JNK

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Free Base

>  <CAS> (3,107)
23146-22-7

>  <URL> (3,107)
http://www.selleck.cn/products/iq-1s.html

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4937

>  <Formula> (3,108)
C27H29NO3

>  <MolWeight> (3,108)
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>  <Cat> (3,108)
S6713

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ITD-1

>  <Synonyms> (3,108)
N/A

>  <Target> (3,108)
TGF-beta/Smad

>  <Form> (3,108)
Free Base

>  <CAS> (3,108)
1099644-42-4

>  <URL> (3,108)
http://www.selleck.cn/products/itd-1.html

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>  <Target> (3,109)
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Free Base

>  <CAS> (3,109)
200134-22-1

>  <URL> (3,109)
http://www.selleck.cn/products/inh14.html

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>  <CAS> (3,110)
39122-38-8

>  <URL> (3,110)
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 17 18  1  0  0  0  0
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 25 26  1  0  0  0  0
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 16 17  1  0  0  0  0
  9 16  1  0  0  0  0
 27 28  1  0  0  0  0
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 27 32  2  0  0  0  0
 30 33  1  0  0  0  0
  4 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,115)
4947

>  <Formula> (3,115)
C24H20ClN5O3

>  <MolWeight> (3,115)
461.9003

>  <Cat> (3,115)
S6726

>  <Name> (3,115)
MK1064

>  <Synonyms> (3,115)
N/A

>  <Target> (3,115)
OX Receptor

>  <Form> (3,115)
Free Base

>  <CAS> (3,115)
1207253-08-4

>  <URL> (3,115)
http://www.selleck.cn/products/mk1064.html

$$$$

csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  3 15  1  0  0  0  0
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  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
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 14 15  2  0  0  0  0
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M  END
>  <Mol_ID> (3,116)
4948

>  <Formula> (3,116)
C21H23ClFNO2

>  <MolWeight> (3,116)
375.8642232

>  <Cat> (3,116)
S6727

>  <Name> (3,116)
AX-024 HCl

>  <Synonyms> (3,116)
N/A

>  <Target> (3,116)
CD markers,IFN,Interleukins,TNF-alpha

>  <Form> (3,116)
Hydrochloride

>  <CAS> (3,116)
1704801-24-0

>  <URL> (3,116)
http://www.selleck.cn/products/ax-024-hcl.html

$$$$

csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  4 18  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,117)
4949

>  <Formula> (3,117)
C9H7BrFN5O2

>  <MolWeight> (3,117)
316.0865832

>  <Cat> (3,117)
S6728

>  <Name> (3,117)
IDO-IN-1

>  <Synonyms> (3,117)
N/A

>  <Target> (3,117)
IDO/TDO

>  <Form> (3,117)
Free Base

>  <CAS> (3,117)
914638-30-5

>  <URL> (3,117)
http://www.selleck.cn/products/ido-in-1.html

$$$$

csChFnd80/02212513432D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.8361    0.7933    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 10  6  1  0  0  0  0
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M  END
>  <Mol_ID> (3,118)
4951

>  <Formula> (3,118)
C22H25ClN6O

>  <MolWeight> (3,118)
424.9265

>  <Cat> (3,118)
S6730

>  <Name> (3,118)
CC-401 Hydrochloride

>  <Synonyms> (3,118)
N/A

>  <Target> (3,118)
JNK

>  <Form> (3,118)
Hydrochloride

>  <CAS> (3,118)
1438391-30-0

>  <URL> (3,118)
http://www.selleck.cn/products/cc-401-hydrochloride.html

$$$$

csChFnd80/02212513432D

 23 25  0  0  0  0  0  0  0  0999 V2000
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  1 10  1  0  0  0  0
 11 12  2  0  0  0  0
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M  END
>  <Mol_ID> (3,119)
4952

>  <Formula> (3,119)
C18H15NO4

>  <MolWeight> (3,119)
309.316

>  <Cat> (3,119)
S6732

>  <Name> (3,119)
7ACC2

>  <Synonyms> (3,119)
N/A

>  <Target> (3,119)
MCT

>  <Form> (3,119)
Free Base

>  <CAS> (3,119)
1472624-85-3

>  <URL> (3,119)
http://www.selleck.cn/products/7acc2.html

$$$$

csChFnd80/02212513432D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,125)
4960

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C18H18F3NO4

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369.3350296

>  <Cat> (3,125)
S6742

>  <Name> (3,125)
Etofenamate

>  <Synonyms> (3,125)
N/A

>  <Target> (3,125)
Immunology & Inflammation related

>  <Form> (3,125)
Free Base

>  <CAS> (3,125)
30544-47-9

>  <URL> (3,125)
http://www.selleck.cn/products/etofenamate.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,126)
4961

>  <Formula> (3,126)
C25H19N5OS2

>  <MolWeight> (3,126)
469.58126

>  <Cat> (3,126)
S6744

>  <Name> (3,126)
Inauhzin

>  <Synonyms> (3,126)
N/A

>  <Target> (3,126)
Sirtuin

>  <Form> (3,126)
Free Base

>  <CAS> (3,126)
309271-94-1

>  <URL> (3,126)
http://www.selleck.cn/products/inauhzin.html

$$$$

csChFnd80/02212513432D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,127)
4962

>  <Formula> (3,127)
C25H26N2O5

>  <MolWeight> (3,127)
434.48434

>  <Cat> (3,127)
S6745

>  <Name> (3,127)
JW55

>  <Synonyms> (3,127)
N/A

>  <Target> (3,127)
PARP,Wnt/beta-catenin

>  <Form> (3,127)
Free Base

>  <CAS> (3,127)
664993-53-7

>  <URL> (3,127)
http://www.selleck.cn/products/jw55.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,128)
4963

>  <Formula> (3,128)
C21H24FN5O5S

>  <MolWeight> (3,128)
477.5091632

>  <Cat> (3,128)
S6746

>  <Name> (3,128)
APD668

>  <Synonyms> (3,128)
JNJ28630368

>  <Target> (3,128)
GPR

>  <Form> (3,128)
Free Base

>  <CAS> (3,128)
832714-46-2

>  <URL> (3,128)
http://www.selleck.cn/products/apd668.html

$$$$

csChFnd80/02212513432D

 30 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,129)
4964

>  <Formula> (3,129)
C22H23N5O2S

>  <MolWeight> (3,129)
421.51532

>  <Cat> (3,129)
S6747

>  <Name> (3,129)
SW-044248

>  <Synonyms> (3,129)
N/A

>  <Target> (3,129)
Topoisomerase

>  <Form> (3,129)
Free Base

>  <CAS> (3,129)
522650-83-5

>  <URL> (3,129)
http://www.selleck.cn/products/sw-044248.html

$$$$

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>  <Mol_ID> (3,130)
4965

>  <Formula> (3,130)
C24H18F3N3O3S2

>  <MolWeight> (3,130)
517.5432296

>  <Cat> (3,130)
S6748

>  <Name> (3,130)
ML364

>  <Synonyms> (3,130)
N/A

>  <Target> (3,130)
DUB

>  <Form> (3,130)
Free Base

>  <CAS> (3,130)
1991986-30-1

>  <URL> (3,130)
http://www.selleck.cn/products/ml364.html

$$$$

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4966

>  <Formula> (3,131)
C19H26N2O3

>  <MolWeight> (3,131)
330.42134

>  <Cat> (3,131)
S6749

>  <Name> (3,131)
ASP-9521

>  <Synonyms> (3,131)
N/A

>  <Target> (3,131)
Dehydrogenase

>  <Form> (3,131)
Free Base

>  <CAS> (3,131)
1126084-37-4

>  <URL> (3,131)
http://www.selleck.cn/products/asp-9521.html

$$$$

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>  <Mol_ID> (3,132)
4967

>  <Formula> (3,132)
C16H17N3O2

>  <MolWeight> (3,132)
283.32508

>  <Cat> (3,132)
S6751

>  <Name> (3,132)
Brevianamide F

>  <Synonyms> (3,132)
N/A

>  <Target> (3,132)
Others

>  <Form> (3,132)
Free Base

>  <CAS> (3,132)
38136-70-8

>  <URL> (3,132)
http://www.selleck.cn/products/brevianamide-f.html

$$$$

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Navarixin (SCH-527123)

>  <Synonyms> (3,137)
MK-7123, PS-291822

>  <Target> (3,137)
CXCR

>  <Form> (3,137)
Free Base

>  <CAS> (3,137)
473727-83-2

>  <URL> (3,137)
http://www.selleck.cn/products/sch-527123.html

$$$$

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>  <Mol_ID> (3,138)
4975

>  <Formula> (3,138)
C25H23F3N2O5S

>  <MolWeight> (3,138)
520.5207296

>  <Cat> (3,138)
S8774

>  <Name> (3,138)
DT-061 (SMAP)

>  <Synonyms> (3,138)
N/A

>  <Target> (3,138)
PP2A

>  <Form> (3,138)
Free Base

>  <CAS> (3,138)
1809427-19-7

>  <URL> (3,138)
http://www.selleck.cn/products/dt-061-smap.html

$$$$

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M  END
>  <Mol_ID> (3,139)
4977

>  <Formula> (3,139)
C23H20N6O

>  <MolWeight> (3,139)
396.4445

>  <Cat> (3,139)
S8814

>  <Name> (3,139)
zipalertinib

>  <Synonyms> (3,139)
CLN-081, TPC-064,TAS6417

>  <Target> (3,139)
EGFR

>  <Form> (3,139)
Free Base

>  <CAS> (3,139)
1661854-97-2

>  <URL> (3,139)
http://www.selleck.cn/products/tas6417.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,140)
4978

>  <Formula> (3,140)
C19H13F5N6

>  <MolWeight> (3,140)
420.338736

>  <Cat> (3,140)
S8820

>  <Name> (3,140)
Unesbulin (PTC596)

>  <Synonyms> (3,140)
N/A

>  <Target> (3,140)
Apoptosis related,Bcl-2,BMI-1

>  <Form> (3,140)
Free Base

>  <CAS> (3,140)
1610964-64-1

>  <URL> (3,140)
http://www.selleck.cn/products/ptc596.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,141)
4979

>  <Formula> (3,141)
C22H33ClN2O2

>  <MolWeight> (3,141)
392.96262

>  <Cat> (3,141)
S8828

>  <Name> (3,141)
Gboxin

>  <Synonyms> (3,141)
N/A

>  <Target> (3,141)
ATPase,OXPHOS

>  <Form> (3,141)
Free Base

>  <CAS> (3,141)
2101315-36-8

>  <URL> (3,141)
http://www.selleck.cn/products/gboxin.html

$$$$

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Akt

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1800070-77-2

>  <URL> (3,142)
http://www.selleck.cn/products/borussertib.html

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N/A

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DNA-PK

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>  <CAS> (3,143)
2230820-11-6

>  <URL> (3,143)
http://www.selleck.cn/products/azd7648.html

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2225819-06-5

>  <URL> (3,144)
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N/A

>  <Target> (3,145)
FGFR

>  <Form> (3,145)
Free Base

>  <CAS> (3,145)
1448169-71-8

>  <URL> (3,145)
http://www.selleck.cn/products/tas-120.html

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>  <MolWeight> (3,146)
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>  <Name> (3,146)
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>  <Synonyms> (3,146)
GDC5573, RG6185

>  <Target> (3,146)
Raf

>  <Form> (3,146)
Free Base

>  <CAS> (3,146)
1446113-23-0

>  <URL> (3,146)
http://www.selleck.cn/products/belvarafenib.html

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>  <Formula> (3,147)
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>  <Synonyms> (3,147)
N/A

>  <Target> (3,147)
PARG

>  <Form> (3,147)
Free Base

>  <CAS> (3,147)
1945950-21-9

>  <URL> (3,147)
http://www.selleck.cn/products/pdd00017273.html

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>  <Formula> (3,148)
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>  <Synonyms> (3,148)
N/A

>  <Target> (3,148)
Bcl-2

>  <Form> (3,148)
Free Base

>  <CAS> (3,148)
335165-68-9

>  <URL> (3,148)
http://www.selleck.cn/products/bai1.html

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MAP4K,TAK1

>  <Form> (3,149)
Free Base

>  <CAS> (3,149)
1315355-93-1

>  <URL> (3,149)
http://www.selleck.cn/products/ng25.html

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>  <Formula> (3,150)
C35H35ClN6O5

>  <MolWeight> (3,150)
655.1426

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IKE

>  <Target> (3,150)
Ferroptosis

>  <Form> (3,150)
Free Base

>  <CAS> (3,150)
1801530-11-9

>  <URL> (3,150)
http://www.selleck.cn/products/imidazole-ketone-erastin.html

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>  <Formula> (3,151)
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>  <Synonyms> (3,151)
N/A

>  <Target> (3,151)
ATP-citrate lyase

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Free Base

>  <CAS> (3,151)
2375840-87-0

>  <URL> (3,151)
http://www.selleck.cn/products/ndi-091143.html

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 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
M  END
>  <Mol_ID> (3,152)
4994

>  <Formula> (3,152)
C29H34FN5O5

>  <MolWeight> (3,152)
551.6091632

>  <Cat> (3,152)
S8901

>  <Name> (3,152)
Taletrectinib (DS-6051b)

>  <Synonyms> (3,152)
AB-106

>  <Target> (3,152)
ROS1,Trk receptor

>  <Form> (3,152)
Free Base

>  <CAS> (3,152)
1505515-69-4

>  <URL> (3,152)
http://www.selleck.cn/products/ds-6051b.html

$$$$

csChFnd80/02212513432D

 41 44  0  0  0  0  0  0  0  0999 V2000
    4.5417    4.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9710    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9775    5.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4655    4.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3727    8.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0703    2.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4655    7.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9775    3.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460    2.5320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8279    6.1471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1320    4.9323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2293    6.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8348    3.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9321    4.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    3.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7369    4.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1303    7.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0891    2.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9863    2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566    1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0396    3.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0342    6.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000    0.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7289    7.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8262    8.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8114    1.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2734    1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6396    3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6341    6.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    4.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434    3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0262    8.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1234    9.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7234    9.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3727    5.8708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0703    4.6626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0703    7.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3727    3.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2 29  1  0  0  0  0
 38  3  1  6  0  0  0
 39  4  1  6  0  0  0
  5 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 40  2  0  0  0  0
  8 41  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  1  0  0  0
 11 13  1  0  0  0  0
 11 16  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 26  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  2  0  0  0  0
 19 29  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 31  1  0  0  0  0
 23 32  2  0  0  0  0
 24 25  1  0  0  0  0
 26 35  1  0  0  0  0
 27 36  2  0  0  0  0
 28 29  1  0  0  0  0
 30 34  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <Mol_ID> (3,153)
4996

>  <Formula> (3,153)
C32H37NO8

>  <MolWeight> (3,153)
563.63808

>  <Cat> (3,153)
S9520

>  <Name> (3,153)
Lasofoxifene Tartrate

>  <Synonyms> (3,153)
N/A

>  <Target> (3,153)
Estrogen/progestogen Receptor

>  <Form> (3,153)
Free Base

>  <CAS> (3,153)
190791-29-8

>  <URL> (3,153)
http://www.selleck.cn/products/lasofoxifene-tartrate.html

$$$$

csChFnd80/02212513432D

 28 30  0  0  0  0  0  0  0  0999 V2000
   10.8918    8.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8918    6.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6793    6.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668    6.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668    8.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6793    9.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    6.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    4.8953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4707    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4707    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8918    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1000    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3084    6.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    4.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
  2 23  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (3,154)
4997

>  <Formula> (3,154)
C21H25N3O4

>  <MolWeight> (3,154)
383.4409

>  <Cat> (3,154)
S2184

>  <Name> (3,154)
WDR5-0103

>  <Synonyms> (3,154)
WD-Repeat Protein 5-0103

>  <Target> (3,154)
Histone Methyltransferase,WDR5

>  <Form> (3,154)
Free Base

>  <CAS> (3,154)
890190-22-4

>  <URL> (3,154)
http://www.selleck.cn/products/wdr5-0103.html

$$$$

csChFnd80/02212513432D

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5497    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1871    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3996    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6119    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8245    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 19  1  0  0  0  0
  3 20  1  6  0  0  0
  2 21  1  1  0  0  0
M  END
>  <Mol_ID> (3,155)
4998

>  <Formula> (3,155)
C18H37NO2

>  <MolWeight> (3,155)
299.49188

>  <Cat> (3,155)
S2210

>  <Name> (3,155)
Sphingosine

>  <Synonyms> (3,155)
2-amino-4-trans-octadecene-1,3-diol,C18 Sphingosine

>  <Target> (3,155)
Others

>  <Form> (3,155)
Free Base

>  <CAS> (3,155)
123-78-4

>  <URL> (3,155)
http://www.selleck.cn/products/sphingosine.html

$$$$

csChFnd80/02212513432D

 28 32  0  0  0  0  0  0  0  0999 V2000
    6.9865    7.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1993    7.2424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1993    5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9830    5.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752    5.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752    7.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2328    4.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2677    3.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6722    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673    5.1385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743    5.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548    5.0104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0792    3.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3699    2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7819    2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4803    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7802    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3775    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6759    1.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340    2.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658    1.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8285    0.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592    0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    1.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644    3.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  8  9  2  0  0  0  0
  7  9  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 11  1  6  0  0  0
 10 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
  9 17  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,156)
4999

>  <Formula> (3,156)
C23H21N3O2

>  <MolWeight> (3,156)
371.43174

>  <Cat> (3,156)
S2212

>  <Name> (3,156)
AIM-100

>  <Synonyms> (3,156)
N/A

>  <Target> (3,156)
ACK

>  <Form> (3,156)
Free Base

>  <CAS> (3,156)
873305-35-2

>  <URL> (3,156)
http://www.selleck.cn/products/aim-100.html

$$$$

csChFnd80/02212513432D

 37 41  0  0  0  0  0  0  0  0999 V2000
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N/A

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TGF-beta/Smad

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Free Base

>  <CAS> (3,157)
334951-90-5

>  <URL> (3,157)
http://www.selleck.cn/products/bibf-0775.html

$$$$

csChFnd80/02212513432D

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5004

>  <Formula> (3,158)
C18H18N2O3

>  <MolWeight> (3,158)
310.34712

>  <Cat> (3,158)
S6514

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SU5408

>  <Synonyms> (3,158)
VEGFR2 Kinase Inhibitor I

>  <Target> (3,158)
VEGFR

>  <Form> (3,158)
Free Base

>  <CAS> (3,158)
15966-93-5

>  <URL> (3,158)
http://www.selleck.cn/products/su5408.html

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csChFnd80/02212513432D

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M  END
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5005

>  <Formula> (3,159)
C19H23N3O2

>  <MolWeight> (3,159)
325.40482

>  <Cat> (3,159)
S6548

>  <Name> (3,159)
NKL 22

>  <Synonyms> (3,159)
N/A

>  <Target> (3,159)
HDAC

>  <Form> (3,159)
Free Base

>  <CAS> (3,159)
537034-15-4

>  <URL> (3,159)
http://www.selleck.cn/products/nkl-22.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,160)
5008

>  <Formula> (3,160)
C22H18F5N3O4

>  <MolWeight> (3,160)
483.388036

>  <Cat> (3,160)
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>  <Name> (3,160)
E7046 (ER-886406)

>  <Synonyms> (3,160)
Palupiprant, AN0025

>  <Target> (3,160)
Prostaglandin Receptor

>  <Form> (3,160)
Free Base

>  <CAS> (3,160)
1369489-71-3

>  <URL> (3,160)
http://www.selleck.cn/products/e7046.html

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 11  5  1  6  0  0  0
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 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
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M  END
>  <Mol_ID> (3,161)
5010

>  <Formula> (3,161)
C19H16BrNO2

>  <MolWeight> (3,161)
370.23984

>  <Cat> (3,161)
S6651

>  <Name> (3,161)
G15 (GRB-G15)

>  <Synonyms> (3,161)
N/A

>  <Target> (3,161)
Estrogen/progestogen Receptor,GPR,GPR

>  <Form> (3,161)
Free Base

>  <CAS> (3,161)
1161002-05-6

>  <URL> (3,161)
http://www.selleck.cn/products/g15.html

$$$$

csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,162)
5011

>  <Formula> (3,162)
C17H17N3O

>  <MolWeight> (3,162)
279.33638

>  <Cat> (3,162)
S6652

>  <Name> (3,162)
H-151

>  <Synonyms> (3,162)
N/A

>  <Target> (3,162)
STING

>  <Form> (3,162)
Free Base

>  <CAS> (3,162)
941987-60-6

>  <URL> (3,162)
http://www.selleck.cn/products/h-151.html

$$$$

csChFnd80/02212513432D

 37 40  0  0  0  0  0  0  0  0999 V2000
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 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
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M  END
>  <Mol_ID> (3,163)
5017

>  <Formula> (3,163)
C26H21Cl3N8

>  <MolWeight> (3,163)
551.85754

>  <Cat> (3,163)
S6660

>  <Name> (3,163)
B-Raf inhibitor 1 (Compound 13) dihydrochloride

>  <Synonyms> (3,163)
N/A

>  <Target> (3,163)
Raf

>  <Form> (3,163)
dihydrochloride

>  <CAS> (3,163)
1191385-19-9

>  <URL> (3,163)
http://www.selleck.cn/products/b-raf-inhibitor-1-dihydrochlorid.html

$$$$

csChFnd80/02212513432D

 38 41  0  0  0  0  0  0  0  0999 V2000
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   19.3990    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,164)
5018

>  <Formula> (3,164)
C26H30F3N7O2

>  <MolWeight> (3,164)
529.5573096

>  <Cat> (3,164)
S6662

>  <Name> (3,164)
AST-487 (NVP-AST487)

>  <Synonyms> (3,164)
N/A

>  <Target> (3,164)
Bcr-Abl,c-Kit,c-RET,FLT3

>  <Form> (3,164)
Free Base

>  <CAS> (3,164)
630124-46-8

>  <URL> (3,164)
http://www.selleck.cn/products/ast-487.html

$$$$

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329198-87-0

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1922098-69-8

>  <URL> (3,167)
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$$$$

csChFnd80/02212513432D

 33 36  0  0  0  0  0  0  0  0999 V2000
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 27 28  1  0  0  0  0
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 15 16  1  0  0  0  0
 13 15  1  0  0  0  0
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  8 12  1  0  0  0  0
  5  6  1  0  0  0  0
  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (3,170)
5032

>  <Formula> (3,170)
C23H24N4O6

>  <MolWeight> (3,170)
452.45986

>  <Cat> (3,170)
S6689

>  <Name> (3,170)
Merimepodib

>  <Synonyms> (3,170)
Merimempodib; MMPD; VI-21,497; VX-497

>  <Target> (3,170)
Dehydrogenase,HCV

>  <Form> (3,170)
Free Base

>  <CAS> (3,170)
198821-22-6

>  <URL> (3,170)
http://www.selleck.cn/products/merimepodib.html

$$$$

csChFnd80/02212513432D

 23 23  0  0  0  0  0  0  0  0999 V2000
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 15 16  1  0  0  0  0
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M  END
>  <Mol_ID> (3,171)
5033

>  <Formula> (3,171)
C19H32O4

>  <MolWeight> (3,171)
324.45498

>  <Cat> (3,171)
S6690

>  <Name> (3,171)
TOFA (5-(Tetradecyloxy)-2-furoic acid)

>  <Synonyms> (3,171)
RMI14514, MDL14514

>  <Target> (3,171)
Acetyl-CoA carboxylase

>  <Form> (3,171)
Free Base

>  <CAS> (3,171)
54857-86-2

>  <URL> (3,171)
http://www.selleck.cn/products/tofa-rmi14514.html

$$$$

csChFnd80/02212513432D

 29 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,172)
5035

>  <Formula> (3,172)
C23H21N5O

>  <MolWeight> (3,172)
383.44574

>  <Cat> (3,172)
S8500

>  <Name> (3,172)
BAY1125976

>  <Synonyms> (3,172)
N/A

>  <Target> (3,172)
Akt

>  <Form> (3,172)
Free Base

>  <CAS> (3,172)
1402608-02-9

>  <URL> (3,172)
http://www.selleck.cn/products/bay1125976.html

$$$$

csChFnd80/02212513432D

 36 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,173)
5037

>  <Formula> (3,173)
C26H21F2N5O2S

>  <MolWeight> (3,173)
505.5390464

>  <Cat> (3,173)
S8882

>  <Name> (3,173)
ODM-203

>  <Synonyms> (3,173)
N/A

>  <Target> (3,173)
FGFR,VEGFR

>  <Form> (3,173)
Free Base

>  <CAS> (3,173)
1430723-35-5

>  <URL> (3,173)
http://www.selleck.cn/products/odm-203.html

$$$$

csChFnd80/02212513432D

 25 26  0  0  0  0  0  0  0  0999 V2000
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USP25/28 inhibitor AZ1

>  <Synonyms> (3,174)
N/A

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DUB

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Free Base

>  <CAS> (3,174)
2165322-94-9

>  <URL> (3,174)
http://www.selleck.cn/products/usp25-28-inhibitor-az1.html

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5041

>  <Formula> (3,175)
C16H13N3

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247.29452

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S8909

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UBCS039

>  <Synonyms> (3,175)
N/A

>  <Target> (3,175)
Sirtuin

>  <Form> (3,175)
Free Base

>  <CAS> (3,175)
358721-70-7

>  <URL> (3,175)
http://www.selleck.cn/products/ubcs039.html

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>  <Formula> (3,176)
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>  <MolWeight> (3,176)
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>  <Cat> (3,176)
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>  <Name> (3,176)
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>  <Synonyms> (3,176)
N/A

>  <Target> (3,176)
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>  <Form> (3,176)
Free Base

>  <CAS> (3,176)
62025-49-4

>  <URL> (3,176)
http://www.selleck.cn/products/ginsenoside-f2.html

$$$$

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>  <Mol_ID> (3,177)
5045

>  <Formula> (3,177)
C42H66O14

>  <MolWeight> (3,177)
794.96504

>  <Cat> (3,177)
S9116

>  <Name> (3,177)
Chikusetsusaponin IVa

>  <Synonyms> (3,177)
Calenduloside F

>  <Target> (3,177)
AMPK,Immunology & Inflammation related

>  <Form> (3,177)
Free Base

>  <CAS> (3,177)
51415-02-2

>  <URL> (3,177)
http://www.selleck.cn/products/chikusetsusaponin-iva.html

$$$$

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>  <Mol_ID> (3,178)
5046

>  <Formula> (3,178)
C42H72O13

>  <MolWeight> (3,178)
785.01328

>  <Cat> (3,178)
S9117

>  <Name> (3,178)
(20S)Ginsenoside Rg2

>  <Synonyms> (3,178)
N/A

>  <Target> (3,178)
Others

>  <Form> (3,178)
Free Base

>  <CAS> (3,178)
52286-74-5

>  <URL> (3,178)
http://www.selleck.cn/products/20s-ginsenoside-rg2.html

$$$$

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M  END
>  <Mol_ID> (3,179)
5047

>  <Formula> (3,179)
C48H28O30

>  <MolWeight> (3,179)
1084.71792

>  <Cat> (3,179)
S9131

>  <Name> (3,179)
Punicalagin

>  <Synonyms> (3,179)
N/A

>  <Target> (3,179)
Anti-infection,Immunology & Inflammation related

>  <Form> (3,179)
Free Base

>  <CAS> (3,179)
65995-63-3

>  <URL> (3,179)
http://www.selleck.cn/products/punicalagin.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,180)
5048

>  <Formula> (3,180)
C45H73NO16

>  <MolWeight> (3,180)
884.05822

>  <Cat> (3,180)
S9144

>  <Name> (3,180)
Solasonine

>  <Synonyms> (3,180)
N/A

>  <Target> (3,180)
Immunology & Inflammation related

>  <Form> (3,180)
Free Base

>  <CAS> (3,180)
19121-58-5

>  <URL> (3,180)
http://www.selleck.cn/products/solasonine.html

$$$$

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N/A

>  <Target> (3,181)
P-gp

>  <Form> (3,181)
Free Base

>  <CAS> (3,181)
20311-51-7

>  <URL> (3,181)
http://www.selleck.cn/products/solamargine.html

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C28H34O14

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>  <Cat> (3,182)
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Didymin

>  <Synonyms> (3,182)
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>  <Target> (3,182)
p53

>  <Form> (3,182)
Free Base

>  <CAS> (3,182)
14259-47-3

>  <URL> (3,182)
http://www.selleck.cn/products/didymin.html

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>  <Formula> (3,183)
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>  <MolWeight> (3,183)
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>  <Cat> (3,183)
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>  <Name> (3,183)
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>  <Synonyms> (3,183)
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>  <Target> (3,183)
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>  <Form> (3,183)
Free Base

>  <CAS> (3,183)
58812-37-6

>  <URL> (3,183)
http://www.selleck.cn/products/toosendanin.html

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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8793    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8793    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2793    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
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 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (3,184)
5055

>  <Formula> (3,184)
C17H15NO3

>  <MolWeight> (3,184)
281.3059

>  <Cat> (3,184)
S2272

>  <Name> (3,184)
Indoprofen

>  <Synonyms> (3,184)
N/A

>  <Target> (3,184)
COX,Others,PDPK1

>  <Form> (3,184)
Free Base

>  <CAS> (3,184)
31842-01-0

>  <URL> (3,184)
http://www.selleck.cn/products/indoprofen.html

$$$$

csChFnd80/02212513432D

 23 25  0  0  0  0  0  0  0  0999 V2000
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    1.2260    4.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0034    2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301    4.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    6.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,185)
5056

>  <Formula> (3,185)
C18H16N2O3

>  <MolWeight> (3,185)
308.33124

>  <Cat> (3,185)
S2307

>  <Name> (3,185)
Roquinimex

>  <Synonyms> (3,185)
FCF 89, Linomide, LS 2616

>  <Target> (3,185)
Immunology & Inflammation related

>  <Form> (3,185)
Free Base

>  <CAS> (3,185)
84088-42-6

>  <URL> (3,185)
http://www.selleck.cn/products/roquinimex.html

$$$$

csChFnd80/02212513432D

 13 14  0  0  0  0  0  0  0  0999 V2000
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    4.8191    3.4767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    1.4032    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4351    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    3.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    4.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    1.3922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162    5.5558    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6256    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,186)
5060

>  <Formula> (3,186)
C7H6N4O2

>  <MolWeight> (3,186)
178.14814

>  <Cat> (3,186)
S2426

>  <Name> (3,186)
Tirapazamine

>  <Synonyms> (3,186)
NSC 130181, SR 259075, SR 4233, Tirazone, WIN 59075

>  <Target> (3,186)
Others

>  <Form> (3,186)
Free Base

>  <CAS> (3,186)
27314-97-2

>  <URL> (3,186)
http://www.selleck.cn/products/tirapazamine.html

$$$$

csChFnd80/02212513432D

 17 17  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,187)
5065

>  <Formula> (3,187)
C13H18N2O2

>  <MolWeight> (3,187)
234.29422

>  <Cat> (3,187)
S2465

>  <Name> (3,187)
CPI-1189

>  <Synonyms> (3,187)
REN 1654, REN 1189

>  <Target> (3,187)
TNF-alpha

>  <Form> (3,187)
Free Base

>  <CAS> (3,187)
183619-38-7

>  <URL> (3,187)
http://www.selleck.cn/products/cpi-1189.html

$$$$

csChFnd80/02212513432D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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  7 12  2  0  0  0  0
  5  7  1  0  0  0  0
  3 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,188)
5069

>  <Formula> (3,188)
C10H7IN2

>  <MolWeight> (3,188)
282.08045

>  <Cat> (3,188)
S2643

>  <Name> (3,188)
4-IPP

>  <Synonyms> (3,188)
4-Iodo-6-phenylpyrimidine

>  <Target> (3,188)
MIF

>  <Form> (3,188)
Free Base

>  <CAS> (3,188)
41270-96-6

>  <URL> (3,188)
http://www.selleck.cn/products/4-ipp.html

$$$$

csChFnd80/02212513432D

 29 33  0  0  0  0  0  0  0  0999 V2000
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    7.3252    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    4.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    4.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    4.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6287    1.1703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
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  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
 20 22  2  0  0  0  0
 13 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  6 24  1  0  0  0  0
 19 27  1  6  0  0  0
 28 29  1  0  0  0  0
 19 28  1  1  0  0  0
M  END
>  <Mol_ID> (3,189)
5075

>  <Formula> (3,189)
C20H15N3O6

>  <MolWeight> (3,189)
393.3496

>  <Cat> (3,189)
S2288

>  <Name> (3,189)
Rubitecan

>  <Synonyms> (3,189)
9-NC, 9-Nitro-camptothecin, Partaject Orathecin, Partaject rubitecan, RFS 2000

>  <Target> (3,189)
Topoisomerase

>  <Form> (3,189)
Free Base

>  <CAS> (3,189)
91421-42-0

>  <URL> (3,189)
http://www.selleckchem.com/products/rubitecan.html

$$$$

csChFnd80/02212513432D

 21 24  0  0  0  0  0  0  0  0999 V2000
    6.2497    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0373    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.1249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0746    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
 10 12  1  0  0  0  0
  5 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 18 20  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,190)
5076

>  <Formula> (3,190)
C12H15N3O6

>  <MolWeight> (3,190)
297.264

>  <Cat> (3,190)
S2427

>  <Name> (3,190)
Triglycidyl Isocyanurate (Teroxirone)

>  <Synonyms> (3,190)
Tris(2,3-epoxypropyl) Isocyanurate, TGI, TGIC

>  <Target> (3,190)
DNA/RNA Synthesis,p53

>  <Form> (3,190)
Free Base

>  <CAS> (3,190)
2451-62-9

>  <URL> (3,190)
http://www.selleckchem.com/products/triglycidyl-isocyanurat.html

$$$$

csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.4355    2.9559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.0749    3.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    2.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  8  1  0  0  0  0
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  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
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 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,191)
5077

>  <Formula> (3,191)
C9H12FN3O4

>  <MolWeight> (3,191)
245.2076832

>  <Cat> (3,191)
S2477

>  <Name> (3,191)
2'-Deoxy-5-Fluorocytidine

>  <Synonyms> (3,191)
5-fluoro-2(')-deoxycytidine, FCdR

>  <Target> (3,191)
DNA Methyltransferase

>  <Form> (3,191)
Free Base

>  <CAS> (3,191)
10356-76-0

>  <URL> (3,191)
http://www.selleckchem.com/products/2-feoxy-5-fluorocytidine.html

$$$$

csChFnd80/02212513432D

 34 39  0  0  0  0  0  0  0  0999 V2000
    2.9373   12.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   12.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   13.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 16 18  1  0  0  0  0
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 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 21 28  1  0  0  0  0
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  4 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,192)
5082

>  <Formula> (3,192)
C21H20Cl2N10O

>  <MolWeight> (3,192)
499.3559

>  <Cat> (3,192)
S8894

>  <Name> (3,192)
SR-4835

>  <Synonyms> (3,192)
N/A

>  <Target> (3,192)
CDK

>  <Form> (3,192)
Free Base

>  <CAS> (3,192)
2387704-62-1

>  <URL> (3,192)
http://www.selleckchem.com/products/sr-4835.html

$$$$

csChFnd80/02212513432D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,193)
5083

>  <Formula> (3,193)
C16H19Cl2N3O4S

>  <MolWeight> (3,193)
420.31076

>  <Cat> (3,193)
S8900

>  <Name> (3,193)
SR18662

>  <Synonyms> (3,193)
N/A

>  <Target> (3,193)
KLF

>  <Form> (3,193)
Free Base

>  <CAS> (3,193)
2505001-62-5

>  <URL> (3,193)
http://www.selleckchem.com/products/sr18662.html

$$$$

csChFnd80/02212513432D

 42 47  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (3,194)
C32H26N4O6

>  <MolWeight> (3,194)
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>  <Cat> (3,194)
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>  <Synonyms> (3,194)
N/A

>  <Target> (3,194)
Axl,Mertk

>  <Form> (3,194)
Free Base

>  <CAS> (3,194)
1646839-59-9

>  <URL> (3,194)
http://www.selleckchem.com/products/ono-7475.html

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>  <Formula> (3,195)
C17H15N7

>  <MolWeight> (3,195)
317.3479

>  <Cat> (3,195)
S8943

>  <Name> (3,195)
VLX600

>  <Synonyms> (3,195)
N/A

>  <Target> (3,195)
Autophagy,Mitochondrial Metabolism,OXPHOS

>  <Form> (3,195)
Free Base

>  <CAS> (3,195)
327031-55-0

>  <URL> (3,195)
http://www.selleckchem.com/products/vlx600.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,196)
5088

>  <Formula> (3,196)
C27H24F2N6O4

>  <MolWeight> (3,196)
534.5140664

>  <Cat> (3,196)
S8945

>  <Name> (3,196)
BAY-1816032

>  <Synonyms> (3,196)
N/A

>  <Target> (3,196)
Serine/threonin kinase

>  <Form> (3,196)
Free Base

>  <CAS> (3,196)
1891087-61-8

>  <URL> (3,196)
http://www.selleckchem.com/products/bay-1816032.html

$$$$

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>  <Mol_ID> (3,197)
5089

>  <Formula> (3,197)
C19H14BF4N3O4S

>  <MolWeight> (3,197)
467.2017728

>  <Cat> (3,197)
S8947

>  <Name> (3,197)
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>  <Synonyms> (3,197)
N/A

>  <Target> (3,197)
CXCR

>  <Form> (3,197)
Free Base

>  <CAS> (3,197)
1648843-04-2

>  <URL> (3,197)
http://www.selleckchem.com/products/sx-682.html

$$$$

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>  <Formula> (3,198)
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>  <MolWeight> (3,198)
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>  <Cat> (3,198)
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>  <Name> (3,198)
ASP4132

>  <Synonyms> (3,198)
N/A

>  <Target> (3,198)
AMPK

>  <Form> (3,198)
Free Base

>  <CAS> (3,198)
1640294-30-9

>  <URL> (3,198)
http://www.selleckchem.com/products/asp4132.html

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>  <Mol_ID> (3,199)
5092

>  <Formula> (3,199)
C26H23N5O2

>  <MolWeight> (3,199)
437.49312

>  <Cat> (3,199)
S8961

>  <Name> (3,199)
Alobresib (GS-5829)

>  <Synonyms> (3,199)
N/A

>  <Target> (3,199)
Akt,Apoptosis related,Epigenetic Reader Domain,ERK,Myc,NF-¦ÊB

>  <Form> (3,199)
Free Base

>  <CAS> (3,199)
1637771-14-2

>  <URL> (3,199)
http://www.selleckchem.com/products/alobresib.html

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csChFnd80/02212513432D

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>  <Formula> (3,200)
C25H25N3O2

>  <MolWeight> (3,200)
399.4849

>  <Cat> (3,200)
S8963

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>  <Synonyms> (3,200)
N/A

>  <Target> (3,200)
CDK

>  <Form> (3,200)
Free Base

>  <CAS> (3,200)
353519-63-8

>  <URL> (3,200)
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AhR

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2242464-44-2

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http://www.selleckchem.com/products/bay-2416964.html

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TRP Channel

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Free Base

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946387-07-1

>  <URL> (3,202)
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S6777

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N/A

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CDK,phosphatase

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Free Base

>  <CAS> (3,203)
93718-83-3

>  <URL> (3,203)
http://www.selleckchem.com/products/nsc95397.html

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TM5441

>  <Synonyms> (3,204)
N/A

>  <Target> (3,204)
PAI-1

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Free Base

>  <CAS> (3,204)
1190221-43-2

>  <URL> (3,204)
http://www.selleckchem.com/products/tm5441.html

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Nur77

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151358-47-3

>  <URL> (3,205)
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   11.5310    5.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9636    7.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    8.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8576    6.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4260    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3307    7.3830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619    8.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8282    9.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1267    9.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5579   10.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4662    4.7223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0350    3.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8310    5.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9687    2.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5382    1.0335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4687    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1779    0.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (3,206)
5132

>  <Formula> (3,206)
C32H39N7O4

>  <MolWeight> (3,206)
585.69656

>  <Cat> (3,206)
S6813

>  <Name> (3,206)
Mobocertinib (TAK788)

>  <Synonyms> (3,206)
AP32788

>  <Target> (3,206)
EGFR,HER2

>  <Form> (3,206)
Free Base

>  <CAS> (3,206)
1847461-43-1

>  <URL> (3,206)
http://www.selleckchem.com/products/tak788.html

$$$$

csChFnd80/02212513432D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2123    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  1 11  2  0  0  0  0
  4 12  2  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,207)
5134

>  <Formula> (3,207)
C8H7N3O2

>  <MolWeight> (3,207)
177.16008

>  <Cat> (3,207)
S6819

>  <Name> (3,207)
Luminol

>  <Synonyms> (3,207)
Diogenes reagent, 3-Aminophthalhydrazide

>  <Target> (3,207)
Dyes

>  <Form> (3,207)
Free Base

>  <CAS> (3,207)
521-31-3

>  <URL> (3,207)
http://www.selleckchem.com/products/luminol.html

$$$$

csChFnd80/02212513432D

 30 34  0  0  0  0  0  0  0  0999 V2000
    9.2619    7.3290    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8742    5.8303    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5340    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    2.7043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    2.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    4.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7028    3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0722    4.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5680    6.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 28  2  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 20  1  0  0  0  0
  7 28  1  0  0  0  0
  8 20  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (3,208)
5141

>  <Formula> (3,208)
C22H26F2N4O2

>  <MolWeight> (3,208)
416.4642464

>  <Cat> (3,208)
S8876

>  <Name> (3,208)
RK-287107

>  <Synonyms> (3,208)
N/A

>  <Target> (3,208)
PARP

>  <Form> (3,208)
Free Base

>  <CAS> (3,208)
2171386-10-8

>  <URL> (3,208)
http://www.selleckchem.com/products/pk-287107.html

$$$$

csChFnd80/02212513432D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.6144    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4573    2.0879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3364    0.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912    2.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952    3.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919    1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0413    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219    3.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8278    2.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003    4.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2487    0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677    0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6728    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8930    0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0974    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3179    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
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  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,209)
5143

>  <Formula> (3,209)
C14H22O4

>  <MolWeight> (3,209)
254.32208

>  <Cat> (3,209)
S8915

>  <Name> (3,209)
C75 trans

>  <Synonyms> (3,209)
trans-C75, (¡À)-C75

>  <Target> (3,209)
Fatty Acid Synthase

>  <Form> (3,209)
Free Base

>  <CAS> (3,209)
191282-48-1

>  <URL> (3,209)
http://www.selleckchem.com/products/c75.html

$$$$

csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    7.2769    2.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8537    2.7985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4313    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4308    4.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    4.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  2  0  0  0  0
  1  8  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 10 11  1  0  0  0  0
  9 10  2  0  0  0  0
  4  9  1  0  0  0  0
  5 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,210)
5148

>  <Formula> (3,210)
C11H10N4OS

>  <MolWeight> (3,210)
246.2883

>  <Cat> (3,210)
S0102

>  <Name> (3,210)
L 189

>  <Synonyms> (3,210)
N/A

>  <Target> (3,210)
CRISPR/Cas9,DNA/RNA Synthesis

>  <Form> (3,210)
Free Base

>  <CAS> (3,210)
64232-83-3

>  <URL> (3,210)
http://www.selleckchem.com/products/l-189.html

$$$$

csChFnd80/02212513432D

 27 29  0  0  0  0  0  0  0  0999 V2000
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    3.6374    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3305    0.7477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3725    1.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4062    2.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7600    1.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2924    3.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6152    0.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0028    0.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5352    2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 19  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 19  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,211)
5149

>  <Formula> (3,211)
C19H18N4O4

>  <MolWeight> (3,211)
366.37062

>  <Cat> (3,211)
S0103

>  <Name> (3,211)
ML327

>  <Synonyms> (3,211)
N/A

>  <Target> (3,211)
Apoptosis related,Myc

>  <Form> (3,211)
Free Base

>  <CAS> (3,211)
1883510-31-3

>  <URL> (3,211)
http://www.selleckchem.com/products/ml327.html

$$$$

csChFnd80/02212513432D

 35 37  0  0  0  0  0  0  0  0999 V2000
   23.1491    3.9267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1870    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1491    1.6735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7621    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3994    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8244    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6120    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6120    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9661    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3662    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 34  1  0  0  0  0
  2 22  2  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 25  2  0  0  0  0
  6 26  2  0  0  0  0
  7 27  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 31  1  0  0  0  0
 10 34  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 28 30  2  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,212)
5150

>  <Formula> (3,212)
C25H27N3O6S

>  <MolWeight> (3,212)
497.56338

>  <Cat> (3,212)
S0108

>  <Name> (3,212)
AZ-33

>  <Synonyms> (3,212)
LDHA Inhibitor 33

>  <Target> (3,212)
Decarboxylase,LDH

>  <Form> (3,212)
Free Base

>  <CAS> (3,212)
1370290-34-8

>  <URL> (3,212)
http://www.selleckchem.com/products/az-33.html

$$$$

csChFnd80/02212513432D

 52 53  0  0  0  0  0  0  0  0999 V2000
   13.3990    3.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8284    6.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5431    4.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8239    3.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816    6.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845   11.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0363    4.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4612    4.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    2.2448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1238    7.0372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0363    1.7011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    9.1142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799   12.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1866    1.7011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0519    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3990    2.4011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6833    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9801    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6115    1.7011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4862    5.6849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8385    5.3226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5531    3.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2008    3.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    4.6950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6115    0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1439    5.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8239    2.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8586    3.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    7.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    8.7519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1138    8.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6115    4.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540    4.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    9.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2488    2.4011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4661    7.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368   11.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    9.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4612    1.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945   10.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   10.8289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2488    3.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6736    2.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    8.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8861    1.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6642    3.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276   12.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0985    2.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8720    4.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0891    3.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
  1 32  1  0  0  0  0
 21  2  1  6  0  0  0
  2 36  1  0  0  0  0
  3 22  2  0  0  0  0
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 20 10  1  6  0  0  0
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 35 11  1  6  0  0  0
 30 12  1  1  0  0  0
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 41 13  1  6  0  0  0
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 17 18  1  0  0  0  0
 19 25  1  6  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  1  0  0  0
 26 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 34  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 42  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 41 43  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 44 47  2  0  0  0  0
 44 48  1  0  0  0  0
 47 50  1  0  0  0  0
 48 51  2  0  0  0  0
 50 52  2  0  0  0  0
 51 52  1  0  0  0  0
M  END
>  <Mol_ID> (3,213)
5166

>  <Formula> (3,213)
C39H65N5O8

>  <MolWeight> (3,213)
731.9621

>  <Cat> (3,213)
S0328

>  <Name> (3,213)
MMAF

>  <Synonyms> (3,213)
Monomethylauristatin F

>  <Target> (3,213)
ADC Cytotoxin,Microtubule Associated

>  <Form> (3,213)
Free Base

>  <CAS> (3,213)
745017-94-1

>  <URL> (3,213)
http://www.selleckchem.com/products/mmaf.html

$$$$

csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
   10.0311    0.4279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8186    1.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8186    2.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6045    0.4269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156    0.5449    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    1.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2419    2.5102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8717    2.7968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755    1.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654    2.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572    2.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837    1.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183    0.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2451    1.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2522    2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4713    3.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6782    2.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6727    1.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4580    0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4713    4.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8713    4.6179    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0713    4.6179    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8906    3.2145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  9 12  1  0  0  0  0
  4  6  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 18 22  1  0  0  0  0
 19 26  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,214)
5173

>  <Formula> (3,214)
C15H9F4N5OS

>  <MolWeight> (3,214)
383.3234728

>  <Cat> (3,214)
S0469

>  <Name> (3,214)
ML216

>  <Synonyms> (3,214)
CID-49852229

>  <Target> (3,214)
DNA/RNA Synthesis

>  <Form> (3,214)
Free Base

>  <CAS> (3,214)
1430213-30-1

>  <URL> (3,214)
http://www.selleckchem.com/products/ml216.html

$$$$

csChFnd80/02212513432D

 34 37  0  0  0  0  0  0  0  0999 V2000
    3.6374    4.9001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    3.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374    6.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997   14.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6618   11.4737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    9.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8498    9.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247   11.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121   11.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8789   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748   11.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
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  4 32  1  0  0  0  0
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  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  8 31  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  2  0  0  0  0
 10 31  2  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 27  1  0  0  0  0
 18 25  2  0  0  0  0
 19 26  2  0  0  0  0
 20 21  2  0  0  0  0
 20 30  1  0  0  0  0
 22 28  2  0  0  0  0
 25 26  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
>  <Mol_ID> (3,215)
5176

>  <Formula> (3,215)
C24H28N6O3S

>  <MolWeight> (3,215)
480.58252

>  <Cat> (3,215)
S0487

>  <Name> (3,215)
Sulfatinib

>  <Synonyms> (3,215)
HMPL-012, Sufatinib, Surfatinib, Surufatinib

>  <Target> (3,215)
CSF-1R,FGFR,VEGFR

>  <Form> (3,215)
Free Base

>  <CAS> (3,215)
1308672-74-3

>  <URL> (3,215)
http://www.selleckchem.com/products/sulfatinib.html

$$$$

csChFnd80/02212513432D

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   12.4435    5.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0729    6.2844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9252    7.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    8.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    7.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4871    9.6222    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4986   10.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8157   10.0572    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5348    7.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    7.6871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042    6.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2878    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6500    7.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3832    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6  8  1  0  0  0  0
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  1  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 22 25  1  0  0  0  0
 18 19  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  1  0  0  0  0
 18 26  1  0  0  0  0
 15 18  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,216)
5182

>  <Formula> (3,216)
C22H20Cl2N4O4

>  <MolWeight> (3,216)
475.3246

>  <Cat> (3,216)
S0788

>  <Name> (3,216)
ML 210

>  <Synonyms> (3,216)
CID 49766530

>  <Target> (3,216)
Ferroptosis,Peroxidases

>  <Form> (3,216)
Free Base

>  <CAS> (3,216)
1360705-96-9

>  <URL> (3,216)
http://www.selleckchem.com/products/ml210.html

$$$$

csChFnd80/02212513432D

 45 48  0  0  0  0  0  0  0  0999 V2000
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    0.9419    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3626    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5792    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 38  1  1  0  0  0
 31 38  1  6  0  0  0
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M  END
>  <Mol_ID> (3,217)
5185

>  <Formula> (3,217)
C32H43ClN2O9

>  <MolWeight> (3,217)
635.14482

>  <Cat> (3,217)
S2447

>  <Name> (3,217)
Ansamitocin p-3 (Maytansinol isobutyrate, NSC292222)

>  <Synonyms> (3,217)
Antibiotic C 15003P3

>  <Target> (3,217)
ADC Cytotoxin,Microtubule Associated

>  <Form> (3,217)
Free Base

>  <CAS> (3,217)
66584-72-3

>  <URL> (3,217)
http://www.selleckchem.com/products/ansamitocin-p-3-maytansinol-isobutyrate.html

$$$$

csChFnd80/02212513432D

 30 32  0  0  0  0  0  0  0  0999 V2000
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  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (3,218)
5190

>  <Formula> (3,218)
C20H23ClN4O4S

>  <MolWeight> (3,218)
450.93902

>  <Cat> (3,218)
S6722

>  <Name> (3,218)
Seclidemstat (SP-2577)

>  <Synonyms> (3,218)
SP-2577 mesylate

>  <Target> (3,218)
LSD1

>  <Form> (3,218)
Free Base

>  <CAS> (3,218)
1423715-37-0

>  <URL> (3,218)
http://www.selleckchem.com/products/seclidemstat.html

$$$$

csChFnd80/02212513432D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.6847    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2692    5.1563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    3.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    4.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323    2.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2692    2.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    5.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199    4.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199    3.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0862    4.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323    1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7322    6.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5301    3.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    5.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    2.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2800    1.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1311    2.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (3,219)
5191

>  <Formula> (3,219)
C17H15ClN2

>  <MolWeight> (3,219)
282.7674

>  <Cat> (3,219)
S6790

>  <Name> (3,219)
Ellipticine hydrochloride

>  <Synonyms> (3,219)
NSC 71795 hydrochloride, PZE

>  <Target> (3,219)
Others,P450 (e.g. CYP17),Topoisomerase

>  <Form> (3,219)
Hydrochloride

>  <CAS> (3,219)
5081-48-1

>  <URL> (3,219)
http://www.selleckchem.com/products/ellipticine-hydrochloride.html

$$$$

csChFnd80/02212513432D

 20 21  0  0  0  0  0  0  0  0999 V2000
   13.3358    1.3974    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    2.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    3.5025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4842    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    3.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9046    4.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    2.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    1.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,220)
5198

>  <Formula> (3,220)
C14H18BrN3O2

>  <MolWeight> (3,220)
340.21562

>  <Cat> (3,220)
S6833

>  <Name> (3,220)
BCI-121

>  <Synonyms> (3,220)
N/A

>  <Target> (3,220)
SMYD

>  <Form> (3,220)
Free Base

>  <CAS> (3,220)
432529-82-3

>  <URL> (3,220)
http://www.selleckchem.com/products/bcl-121.html

$$$$

csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.0000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
  9 10  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
  4 17  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,221)
5201

>  <Formula> (3,221)
C20H25ClN4O

>  <MolWeight> (3,221)
372.8917

>  <Cat> (3,221)
S6838

>  <Name> (3,221)
BCTC

>  <Synonyms> (3,221)
N/A

>  <Target> (3,221)
TRP Channel

>  <Form> (3,221)
Free Base

>  <CAS> (3,221)
393514-24-4

>  <URL> (3,221)
http://www.selleckchem.com/products/bctc.html

$$$$

csChFnd80/02212513432D

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2453    7.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2390    7.6463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1791    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9405    8.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0381    6.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7454    9.8082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8056    3.2076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    0.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9767    7.0594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6880    8.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3689    6.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9017    9.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3104    8.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6692    6.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7306    5.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3386    5.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7791    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 31  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 28  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
 10  6  1  1  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 21 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,222)
5203

>  <Formula> (3,222)
C23H26FN5O3

>  <MolWeight> (3,222)
439.4826432

>  <Cat> (3,222)
S6843

>  <Name> (3,222)
Vorolanib

>  <Synonyms> (3,222)
X-82,CM082

>  <Target> (3,222)
PDGFR,VEGFR

>  <Form> (3,222)
Free Base

>  <CAS> (3,222)
1013920-15-4

>  <URL> (3,222)
http://www.selleckchem.com/products/vorolanib.html

$$$$

csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6377    2.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290    2.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652    3.2751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3645    4.4871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4265    0.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  5  9  1  0  0  0  0
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 11 15  1  0  0  0  0
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 14 17  2  0  0  0  0
M  END
>  <Mol_ID> (3,223)
5205

>  <Formula> (3,223)
C10H13FN2O4

>  <MolWeight> (3,223)
244.2196232

>  <Cat> (3,223)
S6848

>  <Name> (3,223)
3'-Fluoro-3'-deoxythymidine (Alovudine)

>  <Synonyms> (3,223)
CL 184824, FddThd, FLT, MIV-310

>  <Target> (3,223)
DNA/RNA Synthesis,HIV,Reverse Transcriptase

>  <Form> (3,223)
Free Base

>  <CAS> (3,223)
25526-93-6

>  <URL> (3,223)
http://www.selleckchem.com/products/3-fluoro-3-deoxythymidine.html

$$$$

csChFnd80/02212513432D

 34 37  0  0  0  0  0  0  0  0999 V2000
   14.6894    9.8242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767    5.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2893    9.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    6.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1265    8.4319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7100    8.4319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    1.3443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8221    7.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3348    7.7344    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6333    3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767    4.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    2.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5018    7.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789    6.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3348    6.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5431    8.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2893    8.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1533    3.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    7.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2895    5.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1533    2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0588   10.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7588    8.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0810   10.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 30  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 32  1  0  0  0  0
  4 22  1  0  0  0  0
  4 33  1  0  0  0  0
  5 23  1  0  0  0  0
  5 34  1  0  0  0  0
  6 27  2  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  2  0  0  0  0
  9 29  1  0  0  0  0
 10 21  2  0  0  0  0
 10 31  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 19  1  0  0  0  0
 15 22  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 17 24  2  0  0  0  0
 17 28  1  0  0  0  0
 18 23  1  0  0  0  0
 19 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (3,224)
5207

>  <Formula> (3,224)
C24H24N4O5S

>  <MolWeight> (3,224)
480.53616

>  <Cat> (3,224)
S7688

>  <Name> (3,224)
Ki20227

>  <Synonyms> (3,224)
KI-20227

>  <Target> (3,224)
c-Kit,CSF-1R,PDGFR,VEGFR

>  <Form> (3,224)
Free Base

>  <CAS> (3,224)
623142-96-1

>  <URL> (3,224)
http://www.selleckchem.com/products/ki20227.html

$$$$

csChFnd80/02212513432D

 31 35  0  0  0  0  0  0  0  0999 V2000
    7.3071    3.4810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2914    4.8714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0997    2.7649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6399    3.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3227    2.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6243    5.2999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0840    5.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3449    6.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    3.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0997    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4500    4.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148    6.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    4.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    2.7649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8872    0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6052    6.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3734    7.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    1.3693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4566    3.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117    4.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1801    8.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9587    8.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2335    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3542    9.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335    1.3693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9084   10.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1473    4.1135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277    2.1168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  1  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  6  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 15 18  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 31  1  1  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  1  0  0  0
M  END
>  <Mol_ID> (3,225)
5209

>  <Formula> (3,225)
C24H34O4

>  <MolWeight> (3,225)
386.52436

>  <Cat> (3,225)
S7821

>  <Name> (3,225)
Bufalin

>  <Synonyms> (3,225)
BF

>  <Target> (3,225)
ATPase,Others

>  <Form> (3,225)
Free Base

>  <CAS> (3,225)
465-21-4

>  <URL> (3,225)
http://www.selleckchem.com/products/bufalin.html

$$$$

csChFnd80/02212513432D

 38 41  0  0  0  0  0  0  0  0999 V2000
   10.4632    1.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8421    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7411    1.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5642    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1200    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6028    0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9821    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8795    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3976    2.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0218    2.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1740    4.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6954    5.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3168    5.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4164    4.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8945    3.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2731    3.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9832    2.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6117    2.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0734    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  3  5  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  2  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 27 34  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 28 35  1  0  0  0  0
 25 26  1  0  0  0  0
 19 25  1  0  0  0  0
  1 17  1  0  0  0  0
 31 38  1  0  0  0  0
M  END
>  <Mol_ID> (3,226)
5210

>  <Formula> (3,226)
C30H28O8

>  <MolWeight> (3,226)
516.53852

>  <Cat> (3,226)
S7862

>  <Name> (3,226)
Rottlerin

>  <Synonyms> (3,226)
Mallotoxin, NSC 56346, NSC 94525

>  <Target> (3,226)
PKC

>  <Form> (3,226)
Free Base

>  <CAS> (3,226)
82-08-6

>  <URL> (3,226)
http://www.selleckchem.com/products/rottlerin.html

$$$$

csChFnd80/02212513432D

 41 45  0  0  0  0  0  0  0  0999 V2000
    1.0505   12.6016    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    8.3354    4.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6869   13.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9122   15.3611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950   15.3813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3396   11.1684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1272    6.2781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134   10.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608   11.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330    9.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785   10.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608   12.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9469   10.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    8.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196    8.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   13.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1255   14.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3396   15.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5521   13.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3354    6.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5479   10.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,230)
5216

>  <Formula> (3,230)
C49H60ClN9O8S2

>  <MolWeight> (3,230)
1002.6392

>  <Cat> (3,230)
S8889

>  <Name> (3,230)
MZ-1

>  <Synonyms> (3,230)
N/A

>  <Target> (3,230)
Epigenetic Reader Domain,PROTAC

>  <Form> (3,230)
Free Base

>  <CAS> (3,230)
1797406-69-9

>  <URL> (3,230)
http://www.selleckchem.com/products/mz-1.html

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csChFnd80/02212513432D

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>  <Mol_ID> (3,231)
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>  <Formula> (3,231)
C22H29N3O7

>  <MolWeight> (3,231)
447.48156

>  <Cat> (3,231)
S8892

>  <Name> (3,231)
JHU395

>  <Synonyms> (3,231)
N/A

>  <Target> (3,231)
Glutaminase

>  <Form> (3,231)
Free Base

>  <CAS> (3,231)
2079938-92-2

>  <URL> (3,231)
http://www.selleckchem.com/products/jhu395.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,232)
5227

>  <Formula> (3,232)
C25H40N8O2

>  <MolWeight> (3,232)
484.6375

>  <Cat> (3,232)
S0085

>  <Name> (3,232)
BMS-813160

>  <Synonyms> (3,232)
N/A

>  <Target> (3,232)
CCR

>  <Form> (3,232)
free base

>  <CAS> (3,232)
1286279-29-5

>  <URL> (3,232)
http://www.selleckchem.com/products/bms813160.html

$$$$

csChFnd80/02212513432D

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>  <Formula> (3,233)
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>  <MolWeight> (3,233)
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>  <Cat> (3,233)
S0094

>  <Name> (3,233)
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>  <Synonyms> (3,233)
N/A

>  <Target> (3,233)
Interleukins,PD-1/PD-L1,ROR

>  <Form> (3,233)
free base

>  <CAS> (3,233)
303126-97-8

>  <URL> (3,233)
http://www.selleckchem.com/products/sr0987.html

$$$$

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M  END
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5235

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C25H26ClN3O

>  <MolWeight> (3,234)
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JMS-17-2

>  <Synonyms> (3,234)
N/A

>  <Target> (3,234)
GPR

>  <Form> (3,234)
free base

>  <CAS> (3,234)
1380392-05-1

>  <URL> (3,234)
http://www.selleckchem.com/products/jms-17-2.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,235)
5246

>  <Formula> (3,235)
C13H11NO5S2

>  <MolWeight> (3,235)
325.36014

>  <Cat> (3,235)
S0225

>  <Name> (3,235)
IMR-1A

>  <Synonyms> (3,235)
N/A

>  <Target> (3,235)
Notch

>  <Form> (3,235)
free base

>  <CAS> (3,235)
331862-41-0

>  <URL> (3,235)
http://www.selleckchem.com/products/imr-1a.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,236)
5265

>  <Formula> (3,236)
C22H16ClN3O2

>  <MolWeight> (3,236)
389.83434

>  <Cat> (3,236)
S0444

>  <Name> (3,236)
Indibulin

>  <Synonyms> (3,236)
ZIO 301, D 24851, Zybulin

>  <Target> (3,236)
Apoptosis related,Microtubule Associated

>  <Form> (3,236)
free base

>  <CAS> (3,236)
204205-90-3

>  <URL> (3,236)
http://www.selleckchem.com/products/Indibulin.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,237)
5284

>  <Formula> (3,237)
C15H13Cl2NO3

>  <MolWeight> (3,237)
326.17462

>  <Cat> (3,237)
S0790

>  <Name> (3,237)
CADD522

>  <Synonyms> (3,237)
N/A

>  <Target> (3,237)
RUNX

>  <Form> (3,237)
free base

>  <CAS> (3,237)
199735-88-1

>  <URL> (3,237)
http://www.selleckchem.com/products/cadd522.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,238)
5285

>  <Formula> (3,238)
C28H29NO6

>  <MolWeight> (3,238)
475.53296

>  <Cat> (3,238)
S0818

>  <Name> (3,238)
STAT3-IN-1

>  <Synonyms> (3,238)
N/A

>  <Target> (3,238)
STAT

>  <Form> (3,238)
free base

>  <CAS> (3,238)
2059952-75-7

>  <URL> (3,238)
http://www.selleckchem.com/products/stat3-in-1.html

$$$$

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M  END
>  <Mol_ID> (3,239)
5287

>  <Formula> (3,239)
C15H8F2LiN5O3

>  <MolWeight> (3,239)
351.1935264

>  <Cat> (3,239)
S0853

>  <Name> (3,239)
SR-717?lithium

>  <Synonyms> (3,239)
N/A

>  <Target> (3,239)
STING

>  <Form> (3,239)
free base

>  <CAS> (3,239)
2375421-09-1

>  <URL> (3,239)
http://www.selleckchem.com/products/sr-717.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,240)
5288

>  <Formula> (3,240)
C21H17NO5

>  <MolWeight> (3,240)
363.36338

>  <Cat> (3,240)
S0906

>  <Name> (3,240)
6-Methoxydihydrosanguinarine

>  <Synonyms> (3,240)
6-Methoxy Dihydrosanguinarine

>  <Target> (3,240)
Bacterial

>  <Form> (3,240)
free base

>  <CAS> (3,240)
72401-54-8

>  <URL> (3,240)
https://www.selleckchem.com/products/6-methoxydihydroavicine.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,241)
5294

>  <Formula> (3,241)
C47H55ClF3N5O6S3

>  <MolWeight> (3,241)
974.6127096

>  <Cat> (3,241)
S1001

>  <Name> (3,241)
Navitoclax (ABT-263)

>  <Synonyms> (3,241)
N/A

>  <Target> (3,241)
Bcl-2

>  <Form> (3,241)
free base

>  <CAS> (3,241)
923564-51-6

>  <URL> (3,241)
http://www.selleckchem.com/products/ABT-263.html

$$$$

csChFnd80/02212513432D

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    8.8901   11.9438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6777   12.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2424   12.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2525   13.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9424   11.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8901    9.1438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4753    6.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1729    5.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6777    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6777    5.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8901    4.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8901    7.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6878    4.6538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6878    3.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1026    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1026    5.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3146    4.9413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5291    5.6438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5291    7.0438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3140    3.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7415    4.9438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9539    5.6438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9539    7.0438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7415    7.7438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3118    9.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3118    7.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7415    9.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0401    7.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0401    9.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8932    9.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4415    3.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8415    3.7313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7439    2.5231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0415    3.7313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5291    4.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7415    6.3438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1622    4.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1664    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3788    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7753    5.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753    5.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
 10  9  2  0  0  0  0
  9  6  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 18  1  6  0  0  0
 20 14  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 21  1  0  0  0  0
 23 25  1  6  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 17 28  1  1  0  0  0
 15 29  1  1  0  0  0
 29 30  2  0  0  0  0
 15 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 38  2  0  0  0  0
 37 34  2  0  0  0  0
 34 31  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 38  1  0  0  0  0
 41 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 49  1  0  0  0  0
 47 48  1  0  0  0  0
 41 48  1  1  0  0  0
 41 46  1  0  0  0  0
 46 49  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 49  1  0  0  0  0
 43 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 43 56  1  1  0  0  0
 40 57  1  1  0  0  0
 46 58  1  6  0  0  0
 44 59  1  1  0  0  0
 45 60  1  6  0  0  0
 60 61  1  0  0  0  0
 29 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
>  <Mol_ID> (3,242)
5297

>  <Formula> (3,242)
C43H57N5O11S

>  <MolWeight> (3,242)
852.00458

>  <Cat> (3,242)
S2440

>  <Name> (3,242)
Vindesine sulfate

>  <Synonyms> (3,242)
Eldesine, Eldisine, Desacetyl Vinblastine amide, Desacetylvinblastine amide, DAVA, DVA, VDS

>  <Target> (3,242)
Microtubule Associated

>  <Form> (3,242)
sulfate

>  <CAS> (3,242)
59917-39-4

>  <URL> (3,242)
http://www.selleckchem.com/products/vindesine-sulfate.html

$$$$

csChFnd80/02212513432D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2072    6.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    7.7692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3682    7.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341    6.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5387    6.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026    6.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5960    8.9018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0265   10.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8494   11.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9883    8.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  4  8  1  6  0  0  0
  2  9  1  6  0  0  0
  3 10  1  1  0  0  0
  1 11  1  1  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  6  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  6  0  0  0
M  END
>  <Mol_ID> (3,243)
5304

>  <Formula> (3,243)
C12H18O11

>  <MolWeight> (3,243)
338.26472

>  <Cat> (3,243)
S3215

>  <Name> (3,243)
2-O-¦Á-D-Glucopyranosyl-L-ascorbic acid

>  <Synonyms> (3,243)
AA-2G, 2-OaD-Glucopyranosyl-L-ascorbic acid, 2-O-alpha-D-Glucopyranosyl-L-ascorbic Acid, Ascorbic acid 2-glucoside, Ascorbyl glucoside

>  <Target> (3,243)
Others

>  <Form> (3,243)
free base

>  <CAS> (3,243)
129499-78-1

>  <URL> (3,243)
http://www.selleckchem.com/products/2-o-a-d-glucopyranosyl-l-ascorbic-acid.html

$$$$

csChFnd80/02212513432D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.2310    4.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1825    4.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5405    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874    6.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    5.1422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4759    5.8422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5563    3.7817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0511    5.8422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0511    7.2422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5078    4.9083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9405    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7996    7.9908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4759    7.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    7.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    5.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    7.2713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6884    6.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    5.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346    9.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8777    5.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    8.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    8.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311   10.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    9.5396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3125    6.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8126    4.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9405    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6824    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6175    5.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  9  1  1  1  0  0  0
 13  2  1  1  0  0  0
  2 29  1  0  0  0  0
 26  3  1  1  0  0  0
  4 28  1  0  0  0  0
  4 32  1  0  0  0  0
  5 29  2  0  0  0  0
  6 32  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  1  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  6  0  0  0
 11 14  1  0  0  0  0
 11 16  1  1  0  0  0
 12 13  1  0  0  0  0
 12 22  1  1  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  1  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  6  0  0  0
 21 25  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  2  0  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,244)
5310

>  <Formula> (3,244)
C26H34O6

>  <MolWeight> (3,244)
442.54456

>  <Cat> (3,244)
S3224

>  <Name> (3,244)
Cinobufagin

>  <Synonyms> (3,244)
Cinobufagine

>  <Target> (3,244)
Akt,Apoptosis related,ATM/ATR,Bcl-2,Caspase,CDK,Chk,PI3K

>  <Form> (3,244)
free base

>  <CAS> (3,244)
470-37-1

>  <URL> (3,244)
http://www.selleckchem.com/products/cinobufagin.html

$$$$

csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,245)
5312

>  <Formula> (3,245)
C17H14O4

>  <MolWeight> (3,245)
282.29066

>  <Cat> (3,245)
S3227

>  <Name> (3,245)
5,7-Dimethoxyflavone

>  <Synonyms> (3,245)
5,7-DMF

>  <Target> (3,245)
BCRP,P450 (e.g. CYP17)

>  <Form> (3,245)
free base

>  <CAS> (3,245)
21392-57-4

>  <URL> (3,245)
http://www.selleckchem.com/products/5-7-dimethoxyflavone.html

$$$$

csChFnd80/02212513432D

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    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,246)
5314

>  <Formula> (3,246)
C16H24NO5+

>  <MolWeight> (3,246)
310.36546

>  <Cat> (3,246)
S3235

>  <Name> (3,246)
Sinapine

>  <Synonyms> (3,246)
N/A

>  <Target> (3,246)
P-gp

>  <Form> (3,246)
free base

>  <CAS> (3,246)
18696-26-9

>  <URL> (3,246)
http://www.selleckchem.com/products/sinapine.html

$$$$

csChFnd80/02212513432D

 28 33  0  0  0  0  0  0  0  0999 V2000
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   12.1826    0.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9875    2.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    1.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4759    2.2049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0511    2.2049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5564    0.1442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0511    3.6048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5079    1.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    4.3533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4759    3.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    4.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    1.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    3.6340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.5311    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346    5.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8778    1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    4.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5311    6.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3126    2.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8127    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6826    3.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6176    2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  8  1  1  1  0  0  0
 24  2  1  1  0  0  0
  3 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  1  0  0  0
  7  9  1  0  0  0  0
  7 15  1  6  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  1  0  0  0
 10 11  1  0  0  0  0
 10 20  1  1  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 22  1  1  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  6  0  0  0
 19 23  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,247)
5317

>  <Formula> (3,247)
C24H32O4

>  <MolWeight> (3,247)
384.50848

>  <Cat> (3,247)
S3238

>  <Name> (3,247)
Resibufogenin

>  <Synonyms> (3,247)
Bufogenin, Recibufogenin

>  <Target> (3,247)
Akt,Apoptosis related,Bcl-2,Caspase,CDK,GSK-3,Mixed Lineage Kinase,PI3K,RIP kinase,ROS,Wnt/beta-catenin

>  <Form> (3,247)
free base

>  <CAS> (3,247)
465-39-4

>  <URL> (3,247)
http://www.selleckchem.com/products/resibufogenin.html

$$$$

csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    5.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 21  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,248)
5321

>  <Formula> (3,248)
C19H24N4O2S

>  <MolWeight> (3,248)
372.48446

>  <Cat> (3,248)
S3244

>  <Name> (3,248)
H3B-120

>  <Synonyms> (3,248)
N/A

>  <Target> (3,248)
CPSase

>  <Form> (3,248)
free base

>  <CAS> (3,248)
2194903-42-7

>  <URL> (3,248)
http://www.selleckchem.com/products/h3b-120.html

$$$$

csChFnd80/02212513432D

 18 20  0  0  0  0  0  0  0  0999 V2000
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    6.1620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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  8 14  2  0  0  0  0
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 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,249)
5322

>  <Formula> (3,249)
C14H14O4

>  <MolWeight> (3,249)
246.25856

>  <Cat> (3,249)
S3245

>  <Name> (3,249)
Nodakenetin

>  <Synonyms> (3,249)
NANI

>  <Target> (3,249)
AChR,Aldose Reductase,Apoptosis related,BACE,BChE,Bcl-2,Carbohydrate Metabolism,phosphatase

>  <Form> (3,249)
free base

>  <CAS> (3,249)
495-32-9

>  <URL> (3,249)
http://www.selleckchem.com/products/nodakenetin.html

$$$$

csChFnd80/02212513432D

 60 66  0  0  0  0  0  0  0  0999 V2000
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   10.8210    4.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8351    9.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0122   10.2278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8266   11.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3122   11.4402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9720   15.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3720   14.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
  2 10  1  1  0  0  0
  5 11  1  1  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 13 19  1  1  0  0  0
 15 20  1  1  0  0  0
 16 21  1  6  0  0  0
 20 22  1  0  0  0  0
 23 19  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 26  1  0  0  0  0
 26 35  1  6  0  0  0
 34 36  1  1  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 34  1  0  0  0  0
 33 41  1  1  0  0  0
 40 42  2  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 38  1  0  0  0  0
 38 46  1  1  0  0  0
 37 47  1  6  0  0  0
 45 48  1  6  0  0  0
 45 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 49  1  0  0  0  0
 50 55  2  0  0  0  0
 52 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 49 59  1  1  0  0  0
 44 60  1  6  0  0  0
M  END
>  <Mol_ID> (3,250)
5323

>  <Formula> (3,250)
C42H64O14

>  <MolWeight> (3,250)
792.94916

>  <Cat> (3,250)
S3246

>  <Name> (3,250)
Picfeltarraenin IB

>  <Synonyms> (3,250)
N/A

>  <Target> (3,250)
AChR

>  <Form> (3,250)
free base

>  <CAS> (3,250)
97230-46-1

>  <URL> (3,250)
http://www.selleckchem.com/products/picfeltarraenin-ib.html

$$$$

csChFnd80/02212513432D

 36 39  0  0  0  0  0  0  0  0999 V2000
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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  2 15  1  1  0  0  0
  5 16  1  1  0  0  0
  9 17  1  1  0  0  0
 10 18  1  6  0  0  0
 11 19  1  0  0  0  0
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 21 12  1  0  0  0  0
 11 22  1  1  0  0  0
 12 23  1  1  0  0  0
 13 24  1  1  0  0  0
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 27 28  1  0  0  0  0
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 25 32  2  0  0  0  0
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M  END
>  <Mol_ID> (3,251)
5343

>  <Formula> (3,251)
C28H42O7

>  <MolWeight> (3,251)
490.62888

>  <Cat> (3,251)
S3271

>  <Name> (3,251)
Caudatin

>  <Synonyms> (3,251)
Cauldatin

>  <Target> (3,251)
Apoptosis related

>  <Form> (3,251)
free base

>  <CAS> (3,251)
38395-02-7

>  <URL> (3,251)
http://www.selleckchem.com/products/caudatin.html

$$$$

csChFnd80/02212513432D

 38 45  0  0  0  0  0  0  0  0999 V2000
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    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  6  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 16 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 15 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 21 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 13 32  1  0  0  0  0
 11 33  1  0  0  0  0
  3 34  1  0  0  0  0
  1 35  1  0  0  0  0
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  7 37  2  0  0  0  0
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M  END
>  <Mol_ID> (3,252)
5345

>  <Formula> (3,252)
C30H16O8

>  <MolWeight> (3,252)
504.44324

>  <Cat> (3,252)
S3273

>  <Name> (3,252)
Hypericin

>  <Synonyms> (3,252)
Hyp, HY

>  <Target> (3,252)
Hydroxylase,MAO,P450 (e.g. CYP17),PKC,Reverse Transcriptase,Telomerase

>  <Form> (3,252)
free base

>  <CAS> (3,252)
548-04-9

>  <URL> (3,252)
http://www.selleckchem.com/products/hypericin.html

$$$$

csChFnd80/02212513432D

 76 85  0  0  0  0  0  0  0  0999 V2000
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    4.7586    5.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622    8.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0947   11.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7174    6.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2514    6.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0303    8.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6887   12.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3053   12.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4823    5.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2514    9.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7173   12.6111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.8634   11.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8461   13.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4057    6.3023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1817    5.5957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9691    6.2958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2002    8.3851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9691    7.7061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2002    9.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3937    3.4946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3937    2.0898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7622    9.8113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6013    1.3926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8223    3.4884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5779   10.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8056    2.0879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5779   11.9287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0018   11.8892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8247   12.6485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0308    4.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2328   12.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158   14.7161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6158   16.1087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4123   16.8035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2072   14.7159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2102   16.1095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   14.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5621    7.1453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0995    7.0233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8575    8.9299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5448   10.4668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7174    9.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  0  0  0  0
 32  1  1  0  0  0  0
 32  2  1  6  0  0  0
  2 46  1  0  0  0  0
 43  3  1  1  0  0  0
 48  3  1  1  0  0  0
  4 48  1  0  0  0  0
  4 51  1  0  0  0  0
 49  5  1  6  0  0  0
 54  5  1  6  0  0  0
 50  6  1  1  0  0  0
 52  7  1  6  0  0  0
 56  7  1  1  0  0  0
  8 54  1  0  0  0  0
  8 58  1  0  0  0  0
  9 53  1  0  0  0  0
 10 56  1  0  0  0  0
 10 62  1  0  0  0  0
 55 11  1  1  0  0  0
 57 12  1  1  0  0  0
 59 13  1  6  0  0  0
 60 14  1  6  0  0  0
 61 15  1  6  0  0  0
 63 16  1  1  0  0  0
 66 16  1  6  0  0  0
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 67 18  1  1  0  0  0
 68 19  1  1  0  0  0
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 21 28  1  0  0  0  0
 21 33  1  1  0  0  0
 22 24  1  0  0  0  0
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 23 25  1  0  0  0  0
 23 29  1  0  0  0  0
 24 26  1  0  0  0  0
 24 34  1  0  0  0  0
 25 27  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 37  1  6  0  0  0
 31 35  1  0  0  0  0
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 31 40  1  1  0  0  0
 32 38  1  1  0  0  0
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 35 41  1  0  0  0  0
 36 42  1  0  0  0  0
 38 44  1  0  0  0  0
 41 43  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 52  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  1  0  0  0
 54 55  1  0  0  0  0
 55 57  1  0  0  0  0
 56 59  1  0  0  0  0
 57 60  1  0  0  0  0
 58 60  1  0  0  0  0
 58 64  1  1  0  0  0
 59 61  1  0  0  0  0
 61 63  1  0  0  0  0
 62 63  1  0  0  0  0
 62 65  1  6  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 70  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  1  0  0  0
 26 72  1  6  0  0  0
 22 73  1  6  0  0  0
 23 74  1  6  0  0  0
 25 75  1  6  0  0  0
 24 76  1  1  0  0  0
M  END
>  <Mol_ID> (3,253)
5350

>  <Formula> (3,253)
C51H82O20

>  <MolWeight> (3,253)
1015.18478

>  <Cat> (3,253)
S3279

>  <Name> (3,253)
Polyphyllin B (Formosanin C)

>  <Synonyms> (3,253)
FC

>  <Target> (3,253)
Anti-infection

>  <Form> (3,253)
free base

>  <CAS> (3,253)
50773-42-7

>  <URL> (3,253)
http://www.selleckchem.com/products/polyphyllin-b-formosanin-c-.html

$$$$

csChFnd80/02212513432D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.3666    2.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    0.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8528    7.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3666    0.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0792    9.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    2.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3666    4.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3666    7.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5789    6.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5789    4.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    4.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    6.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3441    8.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6013    9.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8640    8.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    4.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 17  1  0  0  0  0
  4 26  1  0  0  0  0
  5 18  1  0  0  0  0
  6 20  2  0  0  0  0
  7 25  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,254)
5358

>  <Formula> (3,254)
C19H12O7

>  <MolWeight> (3,254)
352.29438

>  <Cat> (3,254)
S3289

>  <Name> (3,254)
Daphnoretin

>  <Synonyms> (3,254)
Dephnoretin, Thymelol

>  <Target> (3,254)
Akt,Apoptosis related,PKC

>  <Form> (3,254)
free base

>  <CAS> (3,254)
2034-69-7

>  <URL> (3,254)
http://www.selleckchem.com/products/daphnoretin.html

$$$$

csChFnd80/02212513432D

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3119    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5223    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7328    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9432    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1536    4.8757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3660    4.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5785    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552    6.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  6  0  0  0
M  END
>  <Mol_ID> (3,255)
5360

>  <Formula> (3,255)
C17H24O2

>  <MolWeight> (3,255)
260.37126

>  <Cat> (3,255)
S3292

>  <Name> (3,255)
Falcarindiol

>  <Synonyms> (3,255)
FAD, (3R,8S)-Falcarindiol, FaDOH

>  <Target> (3,255)
ERK,Interleukins,JNK,NOS,STAT,TNF-alpha

>  <Form> (3,255)
free base

>  <CAS> (3,255)
225110-25-8

>  <URL> (3,255)
http://www.selleckchem.com/products/falcarindiol.html

$$$$

csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.4951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8754    4.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 10 22  2  0  0  0  0
M  END
>  <Mol_ID> (3,256)
5364

>  <Formula> (3,256)
C16H12O6

>  <MolWeight> (3,256)
300.26288

>  <Cat> (3,256)
S3296

>  <Name> (3,256)
Hispidulin

>  <Synonyms> (3,256)
Dinatin

>  <Target> (3,256)
Akt,AMPK,Apoptosis related,Mitochondrial Metabolism,PI3K,Pim

>  <Form> (3,256)
free base

>  <CAS> (3,256)
1447-88-7

>  <URL> (3,256)
http://www.selleckchem.com/products/hispidulin.html

$$$$

csChFnd80/02212513432D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.1951    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4951    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    6.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3951    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0951    3.6289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4951    3.6289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5903    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    7.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    8.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7830    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9757    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0709    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7684    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  6 10  1  6  0  0  0
  4 11  1  6  0  0  0
  8 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,257)
5367

>  <Formula> (3,257)
C21H24O8

>  <MolWeight> (3,257)
404.41046

>  <Cat> (3,257)
S3300

>  <Name> (3,257)
Desoxyrhaponticin

>  <Synonyms> (3,257)
DC, DES

>  <Target> (3,257)
Apoptosis related,Carbohydrate Metabolism,Fatty Acid Synthase

>  <Form> (3,257)
free base

>  <CAS> (3,257)
30197-14-9

>  <URL> (3,257)
http://www.selleckchem.com/products/desoxyrhaponticin.html

$$$$

csChFnd80/02212513432D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8499    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (3,258)
5377

>  <Formula> (3,258)
C12H6Cl2O2

>  <MolWeight> (3,258)
253.08084

>  <Cat> (3,258)
S6570

>  <Name> (3,258)
TPI-1

>  <Synonyms> (3,258)
Tyrosine Phosphatase Inhibitor 1

>  <Target> (3,258)
phosphatase

>  <Form> (3,258)
free base

>  <CAS> (3,258)
79756-69-7

>  <URL> (3,258)
http://www.selleckchem.com/products/tpi-1.html

$$$$

csChFnd80/02212513432D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 13 16  1  0  0  0  0
 18 19  1  0  0  0  0
 12 18  1  0  0  0  0
  7 10  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 26 27  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 22 28  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,259)
5379

>  <Formula> (3,259)
C23H24O6

>  <MolWeight> (3,259)
396.43306

>  <Cat> (3,259)
S6630

>  <Name> (3,259)
Dimethylcurcumin (ASC-J9)

>  <Synonyms> (3,259)
Dimethyl curcumin, ASCJ 9, GO-Y025

>  <Target> (3,259)
Androgen Receptor

>  <Form> (3,259)
free base

>  <CAS> (3,259)
52328-98-0

>  <URL> (3,259)
http://www.selleckchem.com/products/dimethylcurcumin-asc-j9.html

$$$$

csChFnd80/02212513432D

 31 36  0  0  0  0  0  0  0  0999 V2000
   11.6149    6.2716    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9535    5.4017    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4142    3.7525    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    6.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714    5.2106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5245    7.5940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3121    6.8940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6663    8.2941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6507    0.9351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8492    9.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2900    0.6421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791    6.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    7.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082    7.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8871    6.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7408    5.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0997    7.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2842    5.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0997    8.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8492    7.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7192    4.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5245    8.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3121    9.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5240    2.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0891    4.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5890    1.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2191    2.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7949    2.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  1  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 21  2  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 23  2  0  0  0  0
 11 27  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 24  2  0  0  0  0
 22 26  2  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 30  2  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (3,260)
5382

>  <Formula> (3,260)
C20H15F3N8

>  <MolWeight> (3,260)
424.3819096

>  <Cat> (3,260)
S6762

>  <Name> (3,260)
Bozitinib (PLB-1001)

>  <Synonyms> (3,260)
CBT-101, APL-101, CBI-3103

>  <Target> (3,260)
c-Met

>  <Form> (3,260)
free base

>  <CAS> (3,260)
1440964-89-5

>  <URL> (3,260)
http://www.selleckchem.com/products/bozitinib.html

$$$$

csChFnd80/02212513432D

 31 35  0  0  0  0  0  0  0  0999 V2000
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   10.9607    1.0221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6607    2.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8375    2.6740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0146    3.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6221    3.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0530    2.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8758    1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2684    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2324    3.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2324    4.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 11  1  0  0  0  0
  5  9  1  0  0  0  0
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M  END
>  <Mol_ID> (3,261)
5390

>  <Formula> (3,261)
C24H28N6O

>  <MolWeight> (3,261)
416.51872

>  <Cat> (3,261)
S6850

>  <Name> (3,261)
NE 52-QQ57

>  <Synonyms> (3,261)
N/A

>  <Target> (3,261)
cAMP,COX,GPR,Interleukins,NOS,PGES,TNF-alpha

>  <Form> (3,261)
free base

>  <CAS> (3,261)
1401728-56-0

>  <URL> (3,261)
http://www.selleckchem.com/products/ne-52-qq57.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,262)
5391

>  <Formula> (3,262)
C28H23Cl5N2O2

>  <MolWeight> (3,262)
596.75942

>  <Cat> (3,262)
S6851

>  <Name> (3,262)
RA-190

>  <Synonyms> (3,262)
N/A

>  <Target> (3,262)
Autophagy,p53,Proteasome

>  <Form> (3,262)
free base

>  <CAS> (3,262)
1617495-03-0

>  <URL> (3,262)
http://www.selleckchem.com/products/ra-190.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,263)
5392

>  <Formula> (3,263)
C30H30O8

>  <MolWeight> (3,263)
518.5544

>  <Cat> (3,263)
S6852

>  <Name> (3,263)
Gossypol

>  <Synonyms> (3,263)
BL 193

>  <Target> (3,263)
Apoptosis related,Bcl-2,Dehydrogenase

>  <Form> (3,263)
free base

>  <CAS> (3,263)
303-45-7

>  <URL> (3,263)
http://www.selleckchem.com/products/gossypol.html

$$$$

csChFnd80/02212513432D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,264)
5393

>  <Formula> (3,264)
C23H22F2N4O

>  <MolWeight> (3,264)
408.4437864

>  <Cat> (3,264)
S6853

>  <Name> (3,264)
ONC206

>  <Synonyms> (3,264)
N/A

>  <Target> (3,264)
Dopamine Receptor

>  <Form> (3,264)
free base

>  <CAS> (3,264)
1638178-87-6

>  <URL> (3,264)
http://www.selleckchem.com/products/onc206.html

$$$$

csChFnd80/02212513432D

 41 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,265)
5397

>  <Formula> (3,265)
C31H29FN4O5

>  <MolWeight> (3,265)
556.5841632

>  <Cat> (3,265)
S6870

>  <Name> (3,265)
Ningetinib

>  <Synonyms> (3,265)
CT-053, DE-120, CT053PTSA

>  <Target> (3,265)
Axl,c-Met,VEGFR

>  <Form> (3,265)
free base

>  <CAS> (3,265)
1394820-69-9

>  <URL> (3,265)
http://www.selleckchem.com/products/ningetinib.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,266)
5401

>  <Formula> (3,266)
C26H29N5O4S

>  <MolWeight> (3,266)
507.60456

>  <Cat> (3,266)
S6880

>  <Name> (3,266)
SRT-1460

>  <Synonyms> (3,266)
N/A

>  <Target> (3,266)
Sirtuin

>  <Form> (3,266)
free base

>  <CAS> (3,266)
925432-73-1

>  <URL> (3,266)
http://www.selleckchem.com/products/srt-1460.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,267)
5409

>  <Formula> (3,267)
C33H36N2O3

>  <MolWeight> (3,267)
508.65054

>  <Cat> (3,267)
S6905

>  <Name> (3,267)
MCP110

>  <Synonyms> (3,267)
N/A

>  <Target> (3,267)
Raf,Ras

>  <Form> (3,267)
free base

>  <CAS> (3,267)
521310-51-0

>  <URL> (3,267)
http://www.selleckchem.com/products/mcp110.html

$$$$

csChFnd80/02212513432D

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M  END
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5415

>  <Formula> (3,268)
C15H15FN6O2S2

>  <MolWeight> (3,268)
394.4470032

>  <Cat> (3,268)
S7773

>  <Name> (3,268)
CDKI-73

>  <Synonyms> (3,268)
N/A

>  <Target> (3,268)
CDK

>  <Form> (3,268)
free base

>  <CAS> (3,268)
1421693-22-2

>  <URL> (3,268)
http://www.selleckchem.com/products/cdki-73.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,269)
5416

>  <Formula> (3,269)
C27H32ClN5O3

>  <MolWeight> (3,269)
510.02768

>  <Cat> (3,269)
S7803

>  <Name> (3,269)
GSK484 HCl

>  <Synonyms> (3,269)
GSK484 hydrochloride

>  <Target> (3,269)
PAD

>  <Form> (3,269)
hydrochloride

>  <CAS> (3,269)
1652591-81-5

>  <URL> (3,269)
http://www.selleckchem.com/products/gsk484-hcl.html

$$$$

csChFnd80/02212513432D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,270)
5419

>  <Formula> (3,270)
C19H16N2O2S

>  <MolWeight> (3,270)
336.40754

>  <Cat> (3,270)
S8543

>  <Name> (3,270)
ARN-3236

>  <Synonyms> (3,270)
N/A

>  <Target> (3,270)
Apoptosis related,SIK

>  <Form> (3,270)
free base

>  <CAS> (3,270)
1613710-01-2

>  <URL> (3,270)
http://www.selleckchem.com/products/arn-3236.html

$$$$

csChFnd80/02212513432D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,271)
5420

>  <Formula> (3,271)
C25H27N5O2

>  <MolWeight> (3,271)
429.51418

>  <Cat> (3,271)
S8574

>  <Name> (3,271)
BI 894999

>  <Synonyms> (3,271)
N/A

>  <Target> (3,271)
Epigenetic Reader Domain

>  <Form> (3,271)
free base

>  <CAS> (3,271)
1660117-38-3

>  <URL> (3,271)
http://www.selleckchem.com/products/bi894999.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,272)
5421

>  <Formula> (3,272)
C31H25F2N5O7S

>  <MolWeight> (3,272)
649.6213064

>  <Cat> (3,272)
S8590

>  <Name> (3,272)
GSK 2837808A

>  <Synonyms> (3,272)
N/A

>  <Target> (3,272)
Dehydrogenase,LDH

>  <Form> (3,272)
free base

>  <CAS> (3,272)
1445879-21-9

>  <URL> (3,272)
http://www.selleckchem.com/products/gsk-2837808A.html

$$$$

csChFnd80/02212513432D

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A   29
Rotation(+)
M  END
>  <Mol_ID> (3,273)
5422

>  <Formula> (3,273)
C19H18F2N4O2RS

>  <MolWeight> (3,273)
404.4336264

>  <Cat> (3,273)
S8730

>  <Name> (3,273)
BAY 1251152

>  <Synonyms> (3,273)
(+)-BAY-1251152

>  <Target> (3,273)
CDK

>  <Form> (3,273)
free base

>  <CAS> (3,273)
1610358-56-9

>  <URL> (3,273)
http://www.selleckchem.com/products/bay1251152.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,274)
5424

>  <Formula> (3,274)
C18H18F2N2O4

>  <MolWeight> (3,274)
364.3433264

>  <Cat> (3,274)
S8824

>  <Name> (3,274)
EMD638683

>  <Synonyms> (3,274)
N/A

>  <Target> (3,274)
SGK

>  <Form> (3,274)
free base

>  <CAS> (3,274)
1181770-72-8

>  <URL> (3,274)
http://www.selleckchem.com/products/emd638683.html

$$$$

csChFnd80/02212513432D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,275)
5426

>  <Formula> (3,275)
C20H17F2N5O2

>  <MolWeight> (3,275)
397.3780864

>  <Cat> (3,275)
S8845

>  <Name> (3,275)
GSK3145095

>  <Synonyms> (3,275)
N/A

>  <Target> (3,275)
RIP kinase

>  <Form> (3,275)
free base

>  <CAS> (3,275)
1622849-43-7

>  <URL> (3,275)
http://www.selleckchem.com/products/gsk3145095.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,276)
5427

>  <Formula> (3,276)
C20H16Cl3N3O4

>  <MolWeight> (3,276)
468.71774

>  <Cat> (3,276)
S8850

>  <Name> (3,276)
JH-RE-06

>  <Synonyms> (3,276)
N/A

>  <Target> (3,276)
DNA/RNA Synthesis

>  <Form> (3,276)
free base

>  <CAS> (3,276)
1361227-90-8

>  <URL> (3,276)
http://www.selleckchem.com/products/jh-re-06.html

$$$$

csChFnd80/02212513432D

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>  <URL> (3,278)
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>  <Mol_ID> (3,280)
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>  <Formula> (3,280)
C42H54N8O3

>  <MolWeight> (3,280)
718.92996

>  <Cat> (3,280)
S8918

>  <Name> (3,280)
MS1943

>  <Synonyms> (3,280)
N/A

>  <Target> (3,280)
Histone Methyltransferase

>  <Form> (3,280)
free base

>  <CAS> (3,280)
2225938-17-8

>  <URL> (3,280)
http://www.selleckchem.com/products/ms1943.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,281)
5432

>  <Formula> (3,281)
C18H12ClF2N5O3S

>  <MolWeight> (3,281)
451.8343864

>  <Cat> (3,281)
S8929

>  <Name> (3,281)
GCN2iB

>  <Synonyms> (3,281)
N/A

>  <Target> (3,281)
Serine/threonin kinase

>  <Form> (3,281)
free base

>  <CAS> (3,281)
2183470-12-2

>  <URL> (3,281)
http://www.selleckchem.com/products/gcn2ib.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,282)
5435

>  <Formula> (3,282)
C18H19N5O3

>  <MolWeight> (3,282)
353.37516

>  <Cat> (3,282)
S8965

>  <Name> (3,282)
BO-264

>  <Synonyms> (3,282)
N/A

>  <Target> (3,282)
Apoptosis related,FGFR,TACC3

>  <Form> (3,282)
free base

>  <CAS> (3,282)
2408648-20-2

>  <URL> (3,282)
http://www.selleckchem.com/products/bo-264.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,283)
5442

>  <Formula> (3,283)
C19H23FN2O3S

>  <MolWeight> (3,283)
378.4609232

>  <Cat> (3,283)
S8992

>  <Name> (3,283)
RBN012759

>  <Synonyms> (3,283)
N/A

>  <Target> (3,283)
PARP

>  <Form> (3,283)
free base

>  <CAS> (3,283)
2360851-29-0

>  <URL> (3,283)
http://www.selleckchem.com/products/rbn012759.html

$$$$

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    3.3542    1.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7899    4.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    3.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5055    6.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6611    6.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1138    4.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3264    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9328    3.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7863    3.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6876    6.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3257    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0805    6.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8995    5.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 18  1  0  0  0  0
  2 26  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  2  0  0  0  0
 22 24  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (3,284)
5445

>  <Formula> (3,284)
C22H13FN2O5

>  <MolWeight> (3,284)
404.3474232

>  <Cat> (3,284)
S9602

>  <Name> (3,284)
Elraglusib

>  <Synonyms> (3,284)
9-ing-41

>  <Target> (3,284)
Apoptosis related,GSK-3

>  <Form> (3,284)
free base

>  <CAS> (3,284)
1034895-42-5

>  <URL> (3,284)
http://www.selleckchem.com/products/9-ing-41.html

$$$$

csChFnd80/02212513432D

 22 23  0  0  0  0  0  0  0  0999 V2000
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    9.6954    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9059    2.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9059    3.7799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2626    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3320    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3952    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    2.3869    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0857    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,285)
5446

>  <Formula> (3,285)
C13H16F3N5O

>  <MolWeight> (3,285)
315.2942496

>  <Cat> (3,285)
S9604

>  <Name> (3,285)
IM156

>  <Synonyms> (3,285)
HL156A

>  <Target> (3,285)
AMPK,Apoptosis related,OXPHOS

>  <Form> (3,285)
free base

>  <CAS> (3,285)
1422365-93-2

>  <URL> (3,285)
http://www.selleckchem.com/products/im156.html

$$$$

csChFnd80/02212513432D

 21 20  0  0  0  0  0  0  0  0999 V2000
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   13.3368    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    8.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (3,286)
5449

>  <Formula> (3,286)
C18H32O3

>  <MolWeight> (3,286)
296.44488

>  <Cat> (3,286)
S9611

>  <Name> (3,286)
ABTL-0812

>  <Synonyms> (3,286)
¦Á-Hydroxylinoleic acid

>  <Target> (3,286)
Akt,Autophagy,mTOR,ROS

>  <Form> (3,286)
free base

>  <CAS> (3,286)
57818-44-7

>  <URL> (3,286)
http://www.selleckchem.com/products/abtl-0812.html

$$$$

csChFnd80/02212513432D

 35 37  0  0  0  0  0  0  0  0999 V2000
    2.4147    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    4.1884    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    1.3930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    1.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2606    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2606    3.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4729    1.3930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6855    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8980    1.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1105    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1105    3.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8980    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6855    3.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7478    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9602    3.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9604    2.0929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7480    1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8080    3.4941    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   20.5974    5.5907    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   21.8059    4.8907    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 18 13  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
M  ISO  1  30   2
M  ISO  1  31   2
M  ISO  1  32   2
M  END
>  <Mol_ID> (3,287)
5450

>  <Formula> (3,287)
C21H13ClD3F3N4O3

>  <MolWeight> (3,287)
467.843434934

>  <Cat> (3,287)
S9621

>  <Name> (3,287)
Donafenib (Sorafenib D3)

>  <Synonyms> (3,287)
Bay 43-9006 D3, CM-4307

>  <Target> (3,287)
Raf,VEGFR

>  <Form> (3,287)
free base

>  <CAS> (3,287)
1130115-44-4

>  <URL> (3,287)
http://www.selleckchem.com/products/donafenib-sorafenib-d3.html

$$$$

csChFnd80/02212513432D

 18 20  0  0  0  0  0  0  0  0999 V2000
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    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,288)
5451

>  <Formula> (3,288)
C15H12O3

>  <MolWeight> (3,288)
240.25398

>  <Cat> (3,288)
S9634

>  <Name> (3,288)
Phenoxodiol (Haginin E)

>  <Synonyms> (3,288)
Idronoxil, Dehydroequol, NV 06, PXD

>  <Target> (3,288)
Apoptosis related,Caspase,IAP,Topoisomerase

>  <Form> (3,288)
free base

>  <CAS> (3,288)
81267-65-4

>  <URL> (3,288)
http://www.selleckchem.com/products/phenoxodiol.html

$$$$

csChFnd80/02212513432D

 39 44  0  0  0  0  0  0  0  0999 V2000
    2.8103    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    3.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,289)
5452

>  <Formula> (3,289)
C25H29F2N9O3

>  <MolWeight> (3,289)
541.5530664

>  <Cat> (3,289)
S9639

>  <Name> (3,289)
VX-803 (M4344)

>  <Synonyms> (3,289)
ATR inhibitor 2

>  <Target> (3,289)
ATM/ATR,Chk

>  <Form> (3,289)
free base

>  <CAS> (3,289)
1613191-99-3

>  <URL> (3,289)
http://www.selleckchem.com/products/vx803-m4344.html

$$$$

csChFnd80/02212513432D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 20 11  1  0  0  0  0
 10 21  2  0  0  0  0
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M  END
>  <Mol_ID> (3,290)
5454

>  <Formula> (3,290)
C22H24F3N3O3

>  <MolWeight> (3,290)
435.4394696

>  <Cat> (3,290)
S9648

>  <Name> (3,290)
NEO2734

>  <Synonyms> (3,290)
EP31670

>  <Target> (3,290)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (3,290)
free base

>  <CAS> (3,290)
2081072-29-7

>  <URL> (3,290)
http://www.selleckchem.com/products/neo2734.html

$$$$

csChFnd80/02212513432D

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 16  5  1  1  0  0  0
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M  END
>  <Mol_ID> (3,291)
5455

>  <Formula> (3,291)
C25H27F2N4O8P

>  <MolWeight> (3,291)
580.4744474

>  <Cat> (3,291)
S9649

>  <Name> (3,291)
Acelarin (NUC-1031)

>  <Synonyms> (3,291)
CPF-31, MTL-007, GTPL7389

>  <Target> (3,291)
DNA/RNA Synthesis

>  <Form> (3,291)
free base

>  <CAS> (3,291)
840506-29-8

>  <URL> (3,291)
http://www.selleckchem.com/products/acelarin-nuc-1031.html

$$$$

csChFnd80/02212513432D

 43 49  0  0  0  0  0  0  0  0999 V2000
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   11.5252    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  9 10  1  0  0  0  0
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  1 10  1  0  0  0  0
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  7 13  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 36  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 17 32  1  0  0  0  0
 18 26  1  0  0  0  0
 28 37  2  0  0  0  0
 35 38  2  0  0  0  0
 34 39  1  6  0  0  0
 40 41  1  0  0  0  0
 19 40  1  0  0  0  0
 42 43  1  0  0  0  0
 34 42  1  1  0  0  0
 15 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,292)
5461

>  <Formula> (3,292)
C33H38N4O6

>  <MolWeight> (3,292)
586.67802

>  <Cat> (3,292)
S1198

>  <Name> (3,292)
Irinotecan (CPT-11)

>  <Synonyms> (3,292)
(+)-Irinotecan,CPT-11

>  <Target> (3,292)
Topoisomerase

>  <Form> (3,292)
Free Base

>  <CAS> (3,292)
97682-44-5

>  <URL> (3,292)
https://www.selleckchem.com/products/Irinotecan-cpt-11.html

$$$$

csChFnd80/02212513432D

 46 45  0  0  0  0  0  0  0  0999 V2000
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    3.6458    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9288    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3537    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6905    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9029    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1153    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 34 41  1  0  0  0  0
 30 42  1  0  0  0  0
 26 43  1  0  0  0  0
 22 44  1  0  0  0  0
 18 45  1  0  0  0  0
 14 46  1  0  0  0  0
M  END
>  <Mol_ID> (3,293)
5464

>  <Formula> (3,293)
C45H74O

>  <MolWeight> (3,293)
631.06846

>  <Cat> (3,293)
S2360

>  <Name> (3,293)
Solanesol (Nonaisoprenol)

>  <Synonyms> (3,293)
Nonaisoprenol, Betulanonaprenol

>  <Target> (3,293)
FAK

>  <Form> (3,293)
Free Base

>  <CAS> (3,293)
13190-97-1

>  <URL> (3,293)
https://www.selleckchem.com/products/solanesol-nonaisoprenol.html

$$$$

csChFnd80/02212513432D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.0473    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    8.6193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4499    0.6422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202    5.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    4.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202    6.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    7.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    2.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2159    2.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    3.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1509    1.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    5.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 14  2  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (3,294)
5488

>  <Formula> (3,294)
C21H18N2O

>  <MolWeight> (3,294)
314.38042

>  <Cat> (3,294)
S0765

>  <Name> (3,294)
MAZ51

>  <Synonyms> (3,294)
N/A

>  <Target> (3,294)
Akt,Apoptosis related,GSK-3,Rho,VEGFR

>  <Form> (3,294)
Free Base

>  <CAS> (3,294)
163655-37-6

>  <URL> (3,294)
https://www.selleckchem.com/products/maz51.html

$$$$

csChFnd80/02212513432D

 33 36  0  0  0  0  0  0  0  0999 V2000
    7.3771    2.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5969    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771    4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6435    4.2083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8566    4.9087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4325    4.9075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4325    6.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267    4.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8566    6.3092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8022    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6442    7.0087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.1681    4.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6435    2.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9597    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  6  1  2  0  0  0  0
  2  3  2  0  0  0  0
 17  2  1  0  0  0  0
  2  5  1  0  0  0  0
 25  3  1  0  0  0  0
 13  4  1  0  0  0  0
 22  4  2  0  0  0  0
  5 16  2  0  0  0  0
 11  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  6  1  0  0  0  0
  7  9  1  0  0  0  0
  8  7  1  0  0  0  0
  7 24  1  1  0  0  0
 12  8  1  0  0  0  0
  8 26  1  6  0  0  0
  9 21  1  6  0  0  0
 10  9  1  0  0  0  0
 14 10  1  0  0  0  0
 11 18  1  0  0  0  0
 12 27  1  1  0  0  0
 14 12  1  0  0  0  0
 13 19  2  0  0  0  0
 14 29  1  6  0  0  0
 19 15  1  0  0  0  0
 18 17  1  0  0  0  0
 18 20  1  1  0  0  0
 23 19  1  0  0  0  0
 28 20  1  0  0  0  0
 31 20  1  0  0  0  0
 32 20  1  0  0  0  0
 21 23  1  0  0  0  0
 33 25  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,295)
5492

>  <Formula> (3,295)
C22H28O11

>  <MolWeight> (3,295)
468.45112

>  <Cat> (3,295)
S9029

>  <Name> (3,295)
Prim-o-glucosylcimifugin

>  <Synonyms> (3,295)
Cimifugin beta-D-glucopyranoside, Cimifugin 7-glucoside

>  <Target> (3,295)
COX,NOS

>  <Form> (3,295)
Free Base

>  <CAS> (3,295)
80681-45-4

>  <URL> (3,295)
https://www.selleckchem.com/products/prim-o-glucosylcimifugin.html

$$$$

csChFnd80/02212513432D

 59 65  0  0  0  0  0  0  0  0999 V2000
   10.9152    9.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,296)
5494

>  <Formula> (3,296)
C42H66O14

>  <MolWeight> (3,296)
794.96504

>  <Cat> (3,296)
S9037

>  <Name> (3,296)
Tenacissoside H

>  <Synonyms> (3,296)
N/A

>  <Target> (3,296)
Immunology & Inflammation related

>  <Form> (3,296)
Free Base

>  <CAS> (3,296)
191729-45-0

>  <URL> (3,296)
https://www.selleckchem.com/products/tenacissoside-h.html

$$$$

csChFnd80/02212513432D

 68 75  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,297)
5495

>  <Formula> (3,297)
C48H78O18

>  <MolWeight> (3,297)
943.12212

>  <Cat> (3,297)
S9074

>  <Name> (3,297)
Buddlejasaponin IVb

>  <Synonyms> (3,297)
Saikosaponin 1b

>  <Target> (3,297)
Immunology & Inflammation related

>  <Form> (3,297)
Free Base

>  <CAS> (3,297)
152580-79-5

>  <URL> (3,297)
https://www.selleckchem.com/products/buddlejasaponin-ivb.html

$$$$

csChFnd80/02212513432D

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5499

>  <Formula> (3,298)
C51H82O21

>  <MolWeight> (3,298)
1031.18418

>  <Cat> (3,298)
S9156

>  <Name> (3,298)
Chonglou Saponin VII

>  <Synonyms> (3,298)
Dioscinin, Polyphyllin-VII, Paris saponin-VII

>  <Target> (3,298)
GSK-3

>  <Form> (3,298)
Free Base

>  <CAS> (3,298)
68124-04-9

>  <URL> (3,298)
https://www.selleckchem.com/products/chonglou-saponin-vii.html

$$$$

csChFnd80/02212513432D

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5506

>  <Formula> (3,299)
C21H22O5

>  <MolWeight> (3,299)
354.39638

>  <Cat> (3,299)
S9203

>  <Name> (3,299)
Notopterol

>  <Synonyms> (3,299)
N/A

>  <Target> (3,299)
Immunology & Inflammation related

>  <Form> (3,299)
Free Base

>  <CAS> (3,299)
88206-46-6

>  <URL> (3,299)
https://www.selleckchem.com/products/notopterol.html

$$$$

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M  END
>  <Mol_ID> (3,300)
5507

>  <Formula> (3,300)
C53H90O22

>  <MolWeight> (3,300)
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>  <Cat> (3,300)
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>  <Name> (3,300)
Ginsenoside Rb3

>  <Synonyms> (3,300)
N/A

>  <Target> (3,300)
COX,NF-¦ÊB,NOS

>  <Form> (3,300)
Free Base

>  <CAS> (3,300)
68406-26-8

>  <URL> (3,300)
https://www.selleckchem.com/products/ginsenoside-rb3.html

$$$$

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>  <Mol_ID> (3,301)
5508

>  <Formula> (3,301)
C42H70O12

>  <MolWeight> (3,301)
766.998

>  <Cat> (3,301)
S9210

>  <Name> (3,301)
Ginsenoside Rk1

>  <Synonyms> (3,301)
N/A

>  <Target> (3,301)
Others

>  <Form> (3,301)
Free Base

>  <CAS> (3,301)
494753-69-4

>  <URL> (3,301)
https://www.selleckchem.com/products/ginsenoside-rk1.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,302)
5512

>  <Formula> (3,302)
C19H16ClNO4

>  <MolWeight> (3,302)
357.78764

>  <Cat> (3,302)
S9237

>  <Name> (3,302)
Berberrubine

>  <Synonyms> (3,302)
Beroline, 9-Berberoline

>  <Target> (3,302)
Immunology & Inflammation related

>  <Form> (3,302)
Free Base

>  <CAS> (3,302)
15401-69-1

>  <URL> (3,302)
https://www.selleckchem.com/products/berberrubine.html

$$$$

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M  END
>  <Mol_ID> (3,303)
5514

>  <Formula> (3,303)
C37H42N2O6

>  <MolWeight> (3,303)
610.73918

>  <Cat> (3,303)
S9247

>  <Name> (3,303)
Isoliensinine

>  <Synonyms> (3,303)
N/A

>  <Target> (3,303)
Immunology & Inflammation related

>  <Form> (3,303)
Free Base

>  <CAS> (3,303)
6817-41-0

>  <URL> (3,303)
https://www.selleckchem.com/products/isoliensinine.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,304)
5515

>  <Formula> (3,304)
C47H76O16

>  <MolWeight> (3,304)
897.09674

>  <Cat> (3,304)
S9262

>  <Name> (3,304)
Raddeanin A

>  <Synonyms> (3,304)
Raddeanin R3, NSC382873

>  <Target> (3,304)
HDAC

>  <Form> (3,304)
Free Base

>  <CAS> (3,304)
89412-79-3

>  <URL> (3,304)
https://www.selleckchem.com/products/raddeanin-a.html

$$$$

csChFnd80/02212513432D

 81 88  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,305)
5517

>  <Formula> (3,305)
C53H90O22

>  <MolWeight> (3,305)
1079.2685

>  <Cat> (3,305)
S9266

>  <Name> (3,305)
Ginsenoside Rc

>  <Synonyms> (3,305)
N/A

>  <Target> (3,305)
Immunology & Inflammation related

>  <Form> (3,305)
Free Base

>  <CAS> (3,305)
11021-14-0

>  <URL> (3,305)
https://www.selleckchem.com/products/ginsenoside-rc.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,306)
5519

>  <Formula> (3,306)
C39H50O19

>  <MolWeight> (3,306)
822.8029

>  <Cat> (3,306)
S9269

>  <Name> (3,306)
Epmedin C

>  <Synonyms> (3,306)
Baohuoside VI

>  <Target> (3,306)
Others

>  <Form> (3,306)
Free Base

>  <CAS> (3,306)
110642-44-9 (119760-73-5)

>  <URL> (3,306)
https://www.selleckchem.com/products/epmedin-c.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,307)
5524

>  <Formula> (3,307)
C52H86O22

>  <MolWeight> (3,307)
1063.22604

>  <Cat> (3,307)
S9300

>  <Name> (3,307)
Methylprotodioscin

>  <Synonyms> (3,307)
N/A

>  <Target> (3,307)
Immunology & Inflammation related

>  <Form> (3,307)
Free Base

>  <CAS> (3,307)
54522-52-0

>  <URL> (3,307)
https://www.selleckchem.com/products/methylprotodioscin.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,308)
5532

>  <Formula> (3,308)
C63H98O30

>  <MolWeight> (3,308)
1335.43422

>  <Cat> (3,308)
S9433

>  <Name> (3,308)
Tubeimoside II

>  <Synonyms> (3,308)
Tubeimoside B

>  <Target> (3,308)
Immunology & Inflammation related

>  <Form> (3,308)
Free Base

>  <CAS> (3,308)
115810-12-3

>  <URL> (3,308)
https://www.selleckchem.com/products/tubeimoside-ii.html

$$$$

csChFnd80/02212513432D

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  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (3,309)
5536

>  <Formula> (3,309)
C11H16N4O4

>  <MolWeight> (3,309)
268.26914

>  <Cat> (3,309)
S9521

>  <Name> (3,309)
Pentostatin

>  <Synonyms> (3,309)
CI-825,Deoxycoformycin

>  <Target> (3,309)
Adenosine Deaminase,DNA/RNA Synthesis

>  <Form> (3,309)
Free Base

>  <CAS> (3,309)
53910-25-1

>  <URL> (3,309)
https://www.selleckchem.com/products/pentostatin.html

$$$$

csChFnd80/02212513432D

 24 27  0  0  0  0  0  0  0  0999 V2000
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  8 12  2  0  0  0  0
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M  END
>  <Mol_ID> (3,310)
5542

>  <Formula> (3,310)
C22H23NO

>  <MolWeight> (3,310)
317.42412

>  <Cat> (3,310)
S0056

>  <Name> (3,310)
(E/Z)-BCI

>  <Synonyms> (3,310)
BCI, NSC 150117

>  <Target> (3,310)
Apoptosis related,phosphatase,ROS

>  <Form> (3,310)
Free Base

>  <CAS> (3,310)
15982-84-0

>  <URL> (3,310)
https://www.selleckchem.com/products/dual-specificity-protein-phosphatase-1-6-Inhibitor-bcl.html

$$$$

csChFnd80/02212513432D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,311)
5548

>  <Formula> (3,311)
C22H19N3O5

>  <MolWeight> (3,311)
405.40336

>  <Cat> (3,311)
S0140

>  <Name> (3,311)
KS176

>  <Synonyms> (3,311)
N/A

>  <Target> (3,311)
BCRP

>  <Form> (3,311)
Free Base

>  <CAS> (3,311)
1253452-78-6

>  <URL> (3,311)
https://www.selleckchem.com/products/ks176.html

$$$$

csChFnd80/02212513432D

 20 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,312)
5553

>  <Formula> (3,312)
C17H13NO2

>  <MolWeight> (3,312)
263.29062

>  <Cat> (3,312)
S0148

>  <Name> (3,312)
HAMNO

>  <Synonyms> (3,312)
NSC-111847

>  <Target> (3,312)
ATM/ATR

>  <Form> (3,312)
Free Base

>  <CAS> (3,312)
138736-73-9

>  <URL> (3,312)
https://www.selleckchem.com/products/nsc111847.html

$$$$

csChFnd80/02212513432D

 27 31  0  0  0  0  0  0  0  0999 V2000
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5863    3.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5567    6.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3404    6.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9446    5.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    7.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7754    7.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    6.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795    9.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  2  0  0  0  0
  9 13  1  0  0  0  0
  9 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,313)
5554

>  <Formula> (3,313)
C24H20N2O

>  <MolWeight> (3,313)
352.4284

>  <Cat> (3,313)
S0149

>  <Name> (3,313)
C-DIM5

>  <Synonyms> (3,313)
DIM-C-pPhOCH3

>  <Target> (3,313)
Apoptosis related,Nur77

>  <Form> (3,313)
Free Base

>  <CAS> (3,313)
33985-68-1

>  <URL> (3,313)
https://www.selleckchem.com/products/c-dim5.html

$$$$

csChFnd80/02212513432D

 21 22  0  0  0  0  0  0  0  0999 V2000
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    1.2124    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
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  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,314)
5569

>  <Formula> (3,314)
C12H9ClN2O5S

>  <MolWeight> (3,314)
328.72826

>  <Cat> (3,314)
S0267

>  <Name> (3,314)
TRi-1

>  <Synonyms> (3,314)
HUN20688, TXNRD1 inhibitor 1

>  <Target> (3,314)
Thioredoxin Reductase

>  <Form> (3,314)
Free Base

>  <CAS> (3,314)
246020-68-8

>  <URL> (3,314)
https://www.selleckchem.com/products/tri-1.html

$$$$

csChFnd80/02212513432D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   14.0445    3.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0453    5.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450    3.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    9.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0533    5.9926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5237    4.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8890    3.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9017    5.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5229    2.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7833    4.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4030    6.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9210    2.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2030    5.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    7.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 22  2  0  0  0  0
  5 28  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
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 12 16  2  0  0  0  0
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 14 18  1  0  0  0  0
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 16 23  1  0  0  0  0
 17 24  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (3,315)
5571

>  <Formula> (3,315)
C22H16N2O5S

>  <MolWeight> (3,315)
420.43784

>  <Cat> (3,315)
S0283

>  <Name> (3,315)
COH-29

>  <Synonyms> (3,315)
RNR Inhibitor COH29

>  <Target> (3,315)
RNR

>  <Form> (3,315)
Free Base

>  <CAS> (3,315)
1190932-38-7

>  <URL> (3,315)
https://www.selleckchem.com/products/coh-29.html

$$$$

csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 10  2  0  0  0  0
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  6  4  1  6  0  0  0
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  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
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M  END
>  <Mol_ID> (3,316)
5576

>  <Formula> (3,316)
C13H14N2O3

>  <MolWeight> (3,316)
246.26186

>  <Cat> (3,316)
S0323

>  <Name> (3,316)
Antineoplaston A10

>  <Synonyms> (3,316)
N/A

>  <Target> (3,316)
Ras

>  <Form> (3,316)
Free Base

>  <CAS> (3,316)
91531-30-5

>  <URL> (3,316)
https://www.selleckchem.com/products/antineoplaston-a10.html

$$$$

csChFnd80/02212513432D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
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 10 12  1  0  0  0  0
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 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
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 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,317)
5579

>  <Formula> (3,317)
C16H15BrN2O5S

>  <MolWeight> (3,317)
427.2697

>  <Cat> (3,317)
S0344

>  <Name> (3,317)
Y06036

>  <Synonyms> (3,317)
N/A

>  <Target> (3,317)
Epigenetic Reader Domain

>  <Form> (3,317)
Free Base

>  <CAS> (3,317)
1832671-96-1

>  <URL> (3,317)
https://www.selleckchem.com/products/y06036.html

$$$$

csChFnd80/02212513432D

 22 25  0  0  0  0  0  0  0  0999 V2000
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    5.6293    3.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604    5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665    3.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6188    2.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9719    6.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    5.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425    2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0456    3.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6584    7.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150    3.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3912    6.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7489    8.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1248    8.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 20  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (3,318)
5580

>  <Formula> (3,318)
C16H11N3O3

>  <MolWeight> (3,318)
293.27684

>  <Cat> (3,318)
S0354

>  <Name> (3,318)
Alsterpaullone

>  <Synonyms> (3,318)
Alp, 9-Nitropaullone, NSC 705701

>  <Target> (3,318)
Apoptosis related,Caspase,CDK,GSK-3

>  <Form> (3,318)
Free Base

>  <CAS> (3,318)
237430-03-4

>  <URL> (3,318)
https://www.selleckchem.com/products/alsterpaullone.html

$$$$

csChFnd80/02212513432D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4535    6.4791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    0.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    7.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    4.9486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    2.8486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    2.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    2.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    4.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    2.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    6.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    7.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    8.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168    8.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    7.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 28  1  0  0  0  0
  2 17  2  0  0  0  0
  3 22  2  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  2  0  0  0  0
  5 18  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (3,319)
5588

>  <Formula> (3,319)
C22H19N3O2S

>  <MolWeight> (3,319)
389.47016

>  <Cat> (3,319)
S0431

>  <Name> (3,319)
ML281

>  <Synonyms> (3,319)
N/A

>  <Target> (3,319)
Serine/threonin kinase

>  <Form> (3,319)
Free Base

>  <CAS> (3,319)
1404437-62-2

>  <URL> (3,319)
https://www.selleckchem.com/products/ml281.html

$$$$

csChFnd80/02212513432D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7525    3.2763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852    4.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722    5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    5.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    5.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    5.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    3.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164    6.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883    7.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1735    1.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404    1.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9614    0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2741    1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8530    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4861    2.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6409    0.7292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2919    7.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  2  0  0  0  0
  3 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 12 13  1  0  0  0  0
  1 12  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,320)
5604

>  <Formula> (3,320)
C16H12ClNO

>  <MolWeight> (3,320)
269.72558

>  <Cat> (3,320)
S0780

>  <Name> (3,320)
Oncrasin-1

>  <Synonyms> (3,320)
N/A

>  <Target> (3,320)
DNA/RNA Synthesis,PKC

>  <Form> (3,320)
Free Base

>  <CAS> (3,320)
75629-57-1

>  <URL> (3,320)
https://www.selleckchem.com/products/oncrasin-1.html

$$$$

csChFnd80/02212513432D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,321)
5619

>  <Formula> (3,321)
C19H15N3O5

>  <MolWeight> (3,321)
365.3395

>  <Cat> (3,321)
S0884

>  <Name> (3,321)
RA-9

>  <Synonyms> (3,321)
N/A

>  <Target> (3,321)
Apoptosis related,DUB

>  <Form> (3,321)
Free Base

>  <CAS> (3,321)
919091-63-7

>  <URL> (3,321)
https://www.selleckchem.com/products/ra-9.html

$$$$

csChFnd80/02212513432D

 34 37  0  0  0  0  0  0  0  0999 V2000
    3.4282    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1898    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6774    5.4124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2774    2.9876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7028    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1277    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7650    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 21  1  0  0  0  0
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 30 32  2  0  0  0  0
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TBOPP

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DOCK

>  <Form> (3,322)
Free Base

>  <CAS> (3,322)
1996629-79-8

>  <URL> (3,322)
https://www.selleckchem.com/products/tbopp.html

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csChFnd80/02212513432D

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>  <Formula> (3,323)
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>  <MolWeight> (3,323)
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S0989

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SR1848

>  <Target> (3,323)
Others

>  <Form> (3,323)
Free Base

>  <CAS> (3,323)
863588-32-3

>  <URL> (3,323)
https://www.selleckchem.com/products/ml-180.html

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5630

>  <Formula> (3,324)
C29H30O13

>  <MolWeight> (3,324)
586.5407

>  <Cat> (3,324)
S1273

>  <Name> (3,324)
Amarogentin

>  <Synonyms> (3,324)
AG

>  <Target> (3,324)
Akt,AMPK,Apoptosis related,PI3K,Taste Receptor,TNF-alpha

>  <Form> (3,324)
Free Base

>  <CAS> (3,324)
21018-84-8

>  <URL> (3,324)
https://www.selleckchem.com/products/amarogentin.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,325)
5636

>  <Formula> (3,325)
C18H16O3S

>  <MolWeight> (3,325)
312.38284

>  <Cat> (3,325)
S2937

>  <Name> (3,325)
SYP-5

>  <Synonyms> (3,325)
N/A

>  <Target> (3,325)
HIF

>  <Form> (3,325)
Free Base

>  <CAS> (3,325)
1384268-04-5

>  <URL> (3,325)
https://www.selleckchem.com/products/syp-5.html

$$$$

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 12 24  2  0  0  0  0
 12 26  1  0  0  0  0
 13 19  2  0  0  0  0
 13 21  1  0  0  0  0
 14 20  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  2  0  0  0  0
 26 32  2  0  0  0  0
 27 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  2  0  0  0  0
 28 32  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,326)
5637

>  <Formula> (3,326)
C30H36Br2N4O2

>  <MolWeight> (3,326)
644.44044

>  <Cat> (3,326)
S2942

>  <Name> (3,326)
EB-3D

>  <Synonyms> (3,326)
N/A

>  <Target> (3,326)
AMPK,Apoptosis related,Choline kinase

>  <Form> (3,326)
Free Base

>  <CAS> (3,326)
1839150-63-8

>  <URL> (3,326)
https://www.selleckchem.com/products/eb-3d.html

$$$$

csChFnd80/02212513432D

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.3755    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0342    1.0812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9530    2.7398    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3240   10.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    6.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    3.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    4.9821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845    7.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    6.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    2.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    3.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    0.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2942    1.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    2.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    7.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    9.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3216    9.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6643    1.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1684   10.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4529    8.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   11.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 25  1  0  0  0  0
  4 29  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (3,327)
5639

>  <Formula> (3,327)
C21H16F3N3O2

>  <MolWeight> (3,327)
399.3658496

>  <Cat> (3,327)
S2962

>  <Name> (3,327)
NP-G2-044

>  <Synonyms> (3,327)
N/A

>  <Target> (3,327)
Fascin

>  <Form> (3,327)
Free Base

>  <CAS> (3,327)
1807454-59-6

>  <URL> (3,327)
https://www.selleckchem.com/products/np-g2-044.html

$$$$

csChFnd80/02212513432D

 19 22  0  0  0  0  0  0  0  0999 V2000
    0.6932    1.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426    5.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1458    3.4943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8123    2.6920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993    2.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1863    2.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2608    1.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6465    3.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863    2.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379    4.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    0.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    0.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6386    4.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    1.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3679    5.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6738    1.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  2  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,328)
5642

>  <Formula> (3,328)
C15H10N2O2

>  <MolWeight> (3,328)
250.2521

>  <Cat> (3,328)
S2986

>  <Name> (3,328)
9-Methoxycanthin-6-one

>  <Synonyms> (3,328)
N/A

>  <Target> (3,328)
Others

>  <Form> (3,328)
Free Base

>  <CAS> (3,328)
74991-91-6

>  <URL> (3,328)
https://www.selleckchem.com/products/9-methoxycanthin-6-one.html

$$$$

csChFnd80/02212513432D

  7  7  0  0  0  0  0  0  0  0999 V2000
    4.9283    1.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642    2.1543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <Mol_ID> (3,329)
5679

>  <Formula> (3,329)
C4H3NO2

>  <MolWeight> (3,329)
97.07212

>  <Cat> (3,329)
S3141

>  <Name> (3,329)
Maleimide

>  <Synonyms> (3,329)
N/A

>  <Target> (3,329)
ADC Linker,Dyes

>  <Form> (3,329)
Free Base

>  <CAS> (3,329)
541-59-3

>  <URL> (3,329)
https://www.selleckchem.com/products/maleimide.html

$$$$

csChFnd80/02212513432D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0178    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    2.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    0.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (3,330)
5692

>  <Formula> (3,330)
C7H7NO3

>  <MolWeight> (3,330)
153.13538

>  <Cat> (3,330)
S3313

>  <Name> (3,330)
Nudifloric Acid

>  <Synonyms> (3,330)
1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid

>  <Target> (3,330)
Others

>  <Form> (3,330)
Free Base

>  <CAS> (3,330)
3719-45-7

>  <URL> (3,330)
https://www.selleckchem.com/products/nudifloric-acid.html

$$$$

csChFnd80/02212513432D

 13 11  0  0  0  0  0  0  0  0999 V2000
    2.1057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8933    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7430    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0264    0.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9665    1.1726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2640    2.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899    2.0972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    1.7725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180    1.7725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829    5.4548    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4548    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  6  0  0  0
  2 11  1  1  0  0  0
M  END
>  <Mol_ID> (3,331)
5712

>  <Formula> (3,331)
C6H13Cl2N3O

>  <MolWeight> (3,331)
214.09292

>  <Cat> (3,331)
S3337

>  <Name> (3,331)
L-Histidinol dihydrochloride

>  <Synonyms> (3,331)
N/A

>  <Target> (3,331)
Others

>  <Form> (3,331)
Dihydrochloride

>  <CAS> (3,331)
1596-64-1

>  <URL> (3,331)
https://www.selleckchem.com/products/l-histidinol-dihydrochloride.html

$$$$

csChFnd80/02212513432D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4248    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.2123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 11 14  1  0  0  0  0
 10 11  1  0  0  0  0
  4 10  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,332)
5740

>  <Formula> (3,332)
C15H15NO4S

>  <MolWeight> (3,332)
305.3489

>  <Cat> (3,332)
S6901

>  <Name> (3,332)
MSAB

>  <Synonyms> (3,332)
N/A

>  <Target> (3,332)
Wnt/beta-catenin

>  <Form> (3,332)
Free Base

>  <CAS> (3,332)
173436-66-3

>  <URL> (3,332)
https://www.selleckchem.com/products/msab.html

$$$$

csChFnd80/02212513432D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  3  6  1  0  0  0  0
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 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  2  0  0  0  0
 17 19  2  0  0  0  0
  5 20  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
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M  END
>  <Mol_ID> (3,333)
5749

>  <Formula> (3,333)
C21H23NO3

>  <MolWeight> (3,333)
337.41222

>  <Cat> (3,333)
S6934

>  <Name> (3,333)
AMG-9810

>  <Synonyms> (3,333)
N/A

>  <Target> (3,333)
TLR,TRP Channel

>  <Form> (3,333)
Free Base

>  <CAS> (3,333)
545395-94-6

>  <URL> (3,333)
https://www.selleckchem.com/products/amg-9810.html

$$$$

csChFnd80/02212513432D

 77 82  0  0  0  0  0  0  0  0999 V2000
   14.6227    4.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7698    3.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6227    5.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4948    3.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3350    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1466    3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4103    6.3253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9262    2.0593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2766    1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0891    2.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4032    7.7162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1941    5.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6460    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5501    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7944    7.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9998    9.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4838   11.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    7.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825    5.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3387    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0005    8.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9063   14.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2183    7.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1162   14.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8444    9.7870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1175   16.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3293   14.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5527   14.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7652   16.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117   11.8931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4226   13.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7812   14.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5527   12.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  2  0  0  0  0
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 29 35  1  0  0  0  0
 29 36  1  6  0  0  0
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 41 48  1  0  0  0  0
 41 49  2  0  0  0  0
 42 50  1  0  0  0  0
 51 43  1  1  0  0  0
 48 52  1  6  0  0  0
 48 53  1  0  0  0  0
 50 54  1  0  0  0  0
 51 55  1  0  0  0  0
 51 54  1  0  0  0  0
 52 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  2  0  0  0  0
 56 59  2  0  0  0  0
 56 60  1  0  0  0  0
 61 57  1  1  0  0  0
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 61 64  1  0  0  0  0
 61 65  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  2  0  0  0  0
 63 66  1  0  0  0  0
 64 68  1  0  0  0  0
 64 69  1  6  0  0  0
 65 70  1  0  0  0  0
 65 71  2  0  0  0  0
 66 72  2  0  0  0  0
 67 73  1  0  0  0  0
 72 74  1  0  0  0  0
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 37 75  2  0  0  0  0
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M  END
>  <Mol_ID> (3,334)
5750

>  <Formula> (3,334)
C54H69N11O10S2

>  <MolWeight> (3,334)
1096.32336

>  <Cat> (3,334)
S6948

>  <Name> (3,334)
Lanreotide

>  <Synonyms> (3,334)
Laromustine, Angiopeptin, BIM 23014, BIM 23014C, BM 23014, Dermopeptin, Ipstyl, ITM-014, ITM-014T, Somatulina, Somatuline, Lanreotidum

>  <Target> (3,334)
GHSR

>  <Form> (3,334)
Free Base

>  <CAS> (3,334)
108736-35-2

>  <URL> (3,334)
https://www.selleckchem.com/products/lanreotide.html

$$$$

csChFnd80/02212513432D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.1000    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3125    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  6  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  6  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  6  0  0  0
  5  6  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
M  END
>  <Mol_ID> (3,335)
5753

>  <Formula> (3,335)
C15H24

>  <MolWeight> (3,335)
204.35106

>  <Cat> (3,335)
S6957

>  <Name> (3,335)
¦Â-Elemene

>  <Synonyms> (3,335)
(-)-¦Â-Elemene, Levo-¦Â-elemene

>  <Target> (3,335)
Apoptosis related,Autophagy

>  <Form> (3,335)
Free Base

>  <CAS> (3,335)
515-13-9

>  <URL> (3,335)
https://www.selleckchem.com/products/b-elemene.html

$$$$

csChFnd80/02212513432D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9124    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3997    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9997    3.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0623    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
 11  5  1  6  0  0  0
 12  6  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,336)
5754

>  <Formula> (3,336)
C6H14O8S2

>  <MolWeight> (3,336)
278.30056

>  <Cat> (3,336)
S6958

>  <Name> (3,336)
Treosulfan

>  <Synonyms> (3,336)
NSC 39069, Treosulphan

>  <Target> (3,336)
DNA alkylator

>  <Form> (3,336)
Free Base

>  <CAS> (3,336)
299-75-2

>  <URL> (3,336)
https://www.selleckchem.com/products/treosulfan.html

$$$$

csChFnd80/02212513432D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0624    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4873    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1247    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  6 11  2  0  0  0  0
  5  6  1  0  0  0  0
  4  5  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
  3 19  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 26 27  1  0  0  0  0
  3 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,337)
5756

>  <Formula> (3,337)
C26H28N6

>  <MolWeight> (3,337)
424.54072

>  <Cat> (3,337)
S6962

>  <Name> (3,337)
TPEN

>  <Synonyms> (3,337)
TPEDA

>  <Target> (3,337)
Apoptosis related,NOS

>  <Form> (3,337)
Free Base

>  <CAS> (3,337)
16858-02-9

>  <URL> (3,337)
https://www.selleckchem.com/products/tpen.html

$$$$

csChFnd80/02212513432D

 28 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 20  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,338)
5757

>  <Formula> (3,338)
C22H14FN5

>  <MolWeight> (3,338)
367.3784632

>  <Cat> (3,338)
S6963

>  <Name> (3,338)
APTO-253

>  <Synonyms> (3,338)
LOR-253, LT-253

>  <Target> (3,338)
Apoptosis related,KLF,Myc,p21

>  <Form> (3,338)
Free Base

>  <CAS> (3,338)
916151-99-0

>  <URL> (3,338)
https://www.selleckchem.com/products/apto-253.html

$$$$

csChFnd80/02212513432D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
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 17 12  1  0  0  0  0
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 20 16  1  0  0  0  0
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 21 22  1  0  0  0  0
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 27 22  1  0  0  0  0
 21 28  2  0  0  0  0
 11 29  1  6  0  0  0
M  END
>  <Mol_ID> (3,339)
5761

>  <Formula> (3,339)
C23H25FN2O3

>  <MolWeight> (3,339)
396.4546032

>  <Cat> (3,339)
S8919

>  <Name> (3,339)
LY-3381916

>  <Synonyms> (3,339)
IDO1-IN-5

>  <Target> (3,339)
IDO/TDO

>  <Form> (3,339)
Free Base

>  <CAS> (3,339)
2166616-75-5

>  <URL> (3,339)
https://www.selleckchem.com/products/ly-3381916.html

$$$$

csChFnd80/02212513432D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,340)
5764

>  <Formula> (3,340)
C18H21FN2O2

>  <MolWeight> (3,340)
316.3699432

>  <Cat> (3,340)
S8957

>  <Name> (3,340)
Navoximod

>  <Synonyms> (3,340)
GDC-0919, NLG-919

>  <Target> (3,340)
IDO/TDO

>  <Form> (3,340)
Free Base

>  <CAS> (3,340)
1402837-78-8

>  <URL> (3,340)
https://www.selleckchem.com/products/navoximod.html

$$$$

csChFnd80/02212513432D

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2381037-82-5

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GLUT

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unknown

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681159-27-3

>  <URL> (3,343)
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920650-00-6

>  <URL> (3,344)
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129425-81-6

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https://www.selleckchem.com/products/msa-2.html

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FDI-6

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FOXM1

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Free Base

>  <CAS> (3,346)
313380-27-7

>  <URL> (3,346)
https://www.selleckchem.com/products/fdi-6.html

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iHAP1

>  <Synonyms> (3,347)
N/A

>  <Target> (3,347)
Microtubule Associated

>  <Form> (3,347)
Free Base

>  <CAS> (3,347)
105925-39-1

>  <URL> (3,347)
https://www.selleckchem.com/products/ihap1.html

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5780

>  <Formula> (3,348)
C29H36F3N3O8S

>  <MolWeight> (3,348)
643.6716496

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S9698

>  <Name> (3,348)
Ezatiostat

>  <Synonyms> (3,348)
TER199, TLK199, Telintra

>  <Target> (3,348)
Apoptosis related,ERK,JNK,Transferase

>  <Form> (3,348)
Free Base

>  <CAS> (3,348)
168682-53-9

>  <URL> (3,348)
https://www.selleckchem.com/products/ezatiostat.html

$$$$

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>  <Cat> (3,349)
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>  <Name> (3,349)
IACS-13909

>  <Synonyms> (3,349)
BBP-398

>  <Target> (3,349)
phosphatase

>  <Form> (3,349)
Free Base

>  <CAS> (3,349)
2160546-07-4

>  <URL> (3,349)
https://www.selleckchem.com/products/iacs-13909.html

$$$$

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 34 38  0  0  0  0  0  0  0  0999 V2000
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 22 23  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 28 24  1  0  0  0  0
 30 22  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 29 31  1  0  0  0  0
 20 25  1  0  0  0  0
 15 20  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,350)
5786

>  <Formula> (3,350)
C22H16F4N6O2

>  <MolWeight> (3,350)
472.3950528

>  <Cat> (3,350)
S9712

>  <Name> (3,350)
Fluzoparib (SHR-3162)

>  <Synonyms> (3,350)
HS10160

>  <Target> (3,350)
PARP

>  <Form> (3,350)
Free Base

>  <CAS> (3,350)
1358715-18-0

>  <URL> (3,350)
https://www.selleckchem.com/products/fluzoparib.html

$$$$

csChFnd80/02212513432D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  3 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,351)
5788

>  <Formula> (3,351)
C19H15Cl2NO3

>  <MolWeight> (3,351)
376.2333

>  <Cat> (3,351)
S9718

>  <Name> (3,351)
TK216

>  <Synonyms> (3,351)
ONCT 216, SPH-8216

>  <Target> (3,351)
DNA/RNA Synthesis

>  <Form> (3,351)
Free Base

>  <CAS> (3,351)
1903783-48-1

>  <URL> (3,351)
https://www.selleckchem.com/products/tk216.html

$$$$

csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  9  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,352)
5789

>  <Formula> (3,352)
C15H18N2O

>  <MolWeight> (3,352)
242.31622

>  <Cat> (3,352)
S9719

>  <Name> (3,352)
CB-103

>  <Synonyms> (3,352)
N/A

>  <Target> (3,352)
Notch

>  <Form> (3,352)
Free Base

>  <CAS> (3,352)
218457-67-1

>  <URL> (3,352)
https://www.selleckchem.com/products/cb-103.html

$$$$

csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    3.7171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8986    6.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7523    8.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4733    8.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3407    7.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849    8.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,353)
5792

>  <Formula> (3,353)
C18H18N2S

>  <MolWeight> (3,353)
294.41392

>  <Cat> (3,353)
S9785

>  <Name> (3,353)
Fatostatin

>  <Synonyms> (3,353)
125B11

>  <Target> (3,353)
Apoptosis related,Fatty Acid Synthase,SREBP

>  <Form> (3,353)
Free Base

>  <CAS> (3,353)
125256-00-0

>  <URL> (3,353)
https://www.selleckchem.com/products/fatostatin.html

$$$$

csChFnd80/02212513432D

 27 31  0  0  0  0  0  0  0  0999 V2000
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    3.3268    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  2  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  2  0  0  0  0
 13 19  1  0  0  0  0
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 16 22  2  0  0  0  0
 17 23  2  0  0  0  0
 18 24  1  0  0  0  0
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 21 27  1  0  0  0  0
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 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (3,354)
5798

>  <Formula> (3,354)
C20H12O7

>  <MolWeight> (3,354)
364.30508

>  <Cat> (3,354)
S5978

>  <Name> (3,354)
Gallein

>  <Synonyms> (3,354)
Pyrogallol phthalein

>  <Target> (3,354)
Dyes,PI3K

>  <Form> (3,354)
Free Base

>  <CAS> (3,354)
2103-64-2

>  <URL> (3,354)
http://www.selleckchem.com/products/gallein.html

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csChFnd80/02212513432D

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>  <Mol_ID> (3,355)
5799

>  <Formula> (3,355)
C31H30Cl2FNO3

>  <MolWeight> (3,355)
554.4792032

>  <Cat> (3,355)
S9609

>  <Name> (3,355)
Amcenestrant (SAR439859)

>  <Synonyms> (3,355)
N/A

>  <Target> (3,355)
Estrogen/progestogen Receptor

>  <Form> (3,355)
Free Base

>  <CAS> (3,355)
2114339-57-8

>  <URL> (3,355)
http://www.selleckchem.com/products/sar439859.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,356)
5800

>  <Formula> (3,356)
C29H26FN5O3S

>  <MolWeight> (3,356)
543.6118432

>  <Cat> (3,356)
S8920

>  <Name> (3,356)
(Rac)-JBJ-04-125-02

>  <Synonyms> (3,356)
JBJ-04-125-02 racemate

>  <Target> (3,356)
EGFR

>  <Form> (3,356)
Free Base

>  <CAS> (3,356)
2140807-05-0

>  <URL> (3,356)
http://www.selleckchem.com/products/jbj-04-125-02.html

$$$$

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>  <Mol_ID> (3,357)
5805

>  <Formula> (3,357)
C30H32F2N4O3

>  <MolWeight> (3,357)
534.5968864

>  <Cat> (3,357)
S9667

>  <Name> (3,357)
Inobrodib (CCS-1477)

>  <Synonyms> (3,357)
CBP-IN-1, CBP/p300-IN-4

>  <Target> (3,357)
Androgen Receptor,Epigenetic Reader Domain,Myc

>  <Form> (3,357)
Free Base

>  <CAS> (3,357)
2222941-37-7

>  <URL> (3,357)
http://www.selleckchem.com/products/ccs-1477-cbp-in-1-.html

$$$$

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    4.8413    9.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6902    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    3.4653    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0902    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7902    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0902    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20  5  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
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M  END
>  <Mol_ID> (3,358)
5806

>  <Formula> (3,358)
C24H24N2O3S

>  <MolWeight> (3,358)
420.52396

>  <Cat> (3,358)
S9724

>  <Name> (3,358)
SZL P1-41

>  <Synonyms> (3,358)
N/A

>  <Target> (3,358)
Apoptosis related,E3 Ligase

>  <Form> (3,358)
Free Base

>  <CAS> (3,358)
222716-34-9

>  <URL> (3,358)
http://www.selleckchem.com/products/szl-p1-41.html

$$$$

csChFnd80/02212513432D

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  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 12  7  2  0  0  0  0
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 20 21  1  0  0  0  0
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 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
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 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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M  END
>  <Mol_ID> (3,359)
5808

>  <Formula> (3,359)
C29H29N7O3S

>  <MolWeight> (3,359)
555.65066

>  <Cat> (3,359)
S8948

>  <Name> (3,359)
SRX3207

>  <Synonyms> (3,359)
N/A

>  <Target> (3,359)
Epigenetic Reader Domain,PI3K,Syk

>  <Form> (3,359)
Free Base

>  <CAS> (3,359)
2254693-15-5

>  <URL> (3,359)
http://www.selleckchem.com/products/srx3207.html

$$$$

csChFnd80/02212513432D

 40 44  0  0  0  0  0  0  0  0999 V2000
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    9.6784   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (3,360)
5815

>  <Formula> (3,360)
C29H29ClN6O4

>  <MolWeight> (3,360)
561.03136

>  <Cat> (3,360)
S9786

>  <Name> (3,360)
BDTX-189

>  <Synonyms> (3,360)
N/A

>  <Target> (3,360)
EGFR,HER2,RIP kinase

>  <Form> (3,360)
Free Base

>  <CAS> (3,360)
2414572-47-5

>  <URL> (3,360)
http://www.selleckchem.com/products/bdtx-189.html

$$$$

csChFnd80/02212513432D

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  2  3  2  0  0  0  0
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M  END
>  <Mol_ID> (3,361)
5826

>  <Formula> (3,361)
C6H7N3O

>  <MolWeight> (3,361)
137.13928

>  <Cat> (3,361)
S9783

>  <Name> (3,361)
6-Aminonicotinamide

>  <Synonyms> (3,361)
6AN

>  <Target> (3,361)
Dehydrogenase

>  <Form> (3,361)
Free Base

>  <CAS> (3,361)
329-89-5

>  <URL> (3,361)
http://www.selleckchem.com/products/6-aminonicotinamide.html

$$$$

csChFnd80/02212513432D

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    5.9632    2.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    6.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275    7.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1064    5.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558    2.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587    7.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9274    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  3  8  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  2  0  0  0  0
 21 25  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,362)
5827

>  <Formula> (3,362)
C19H13NaO5S

>  <MolWeight> (3,362)
376.35829

>  <Cat> (3,362)
S4418

>  <Name> (3,362)
Phenol Red sodium salt

>  <Synonyms> (3,362)
Phenolsulfonephthalein sodium salt

>  <Target> (3,362)
Dyes,Estrogen/progestogen Receptor

>  <Form> (3,362)
Sodium salt

>  <CAS> (3,362)
34487-61-1

>  <URL> (3,362)
http://www.selleckchem.com/products/phenol-red-sodium-salt.html

$$$$

csChFnd80/02212513432D

 28 31  0  0  0  0  0  0  0  0999 V2000
    8.4445    7.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8649    8.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    5.6919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5502    4.2920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3378    3.5920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1253    4.2920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8749    6.1185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3378    6.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8749    3.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    3.5825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1253    5.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    7.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3602    2.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    4.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0088    6.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621    4.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    1.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2869    6.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378    4.9920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145    2.8920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979    2.9047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  2 19  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  1  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
  6 25  1  1  0  0  0
  7 26  1  6  0  0  0
  5 27  1  6  0  0  0
 18 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,363)
5830

>  <Formula> (3,363)
C22H30O3

>  <MolWeight> (3,363)
342.4718

>  <Cat> (3,363)
S5738

>  <Name> (3,363)
Megestrol

>  <Synonyms> (3,363)
Megace

>  <Target> (3,363)
Estrogen/progestogen Receptor

>  <Form> (3,363)
Free Base

>  <CAS> (3,363)
3562-63-8

>  <URL> (3,363)
http://www.selleckchem.com/products/megestrol.html

$$$$

csChFnd80/02212513432D

 10  8  0  0  0  0  0  0  0  0999 V2000
    6.3090    2.4517    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.4250    2.4250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6374    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,364)
5863

>  <Formula> (3,364)
C8H20ClN

>  <MolWeight> (3,364)
165.7041

>  <Cat> (3,364)
S4489

>  <Name> (3,364)
Tetraethylammonium chloride

>  <Synonyms> (3,364)
TEA chloride

>  <Target> (3,364)
Potassium Channel

>  <Form> (3,364)
Free Base

>  <CAS> (3,364)
56-34-8

>  <URL> (3,364)
http://www.selleckchem.com/products/tetraethylammonium-chloride.html

$$$$

csChFnd80/02212513432D

 19 22  0  0  0  0  0  0  0  0999 V2000
    6.8894    4.1699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815    4.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8533    3.0408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8146    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8172    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3897    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616    0.2628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0575    2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    1.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    3.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887    5.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806    5.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    4.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    3.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  2  0  0  0  0
  4  6  2  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 14 18  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (3,365)
5872

>  <Formula> (3,365)
C13H8N4OS

>  <MolWeight> (3,365)
268.29382

>  <Cat> (3,365)
S9668

>  <Name> (3,365)
PKR-IN-C16

>  <Synonyms> (3,365)
imoxin, C16, Imidazolo-oxindole PKR inhibitor C16

>  <Target> (3,365)
Apoptosis related,eIF,Interleukins,PKR

>  <Form> (3,365)
Free Base

>  <CAS> (3,365)
608512-97-6

>  <URL> (3,365)
http://www.selleckchem.com/products/pkr-in-c16.html

$$$$

csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,366)
5874

>  <Formula> (3,366)
C14H12O3

>  <MolWeight> (3,366)
228.24328

>  <Cat> (3,366)
S3168

>  <Name> (3,366)
cis-Resveratrol

>  <Synonyms> (3,366)
cis-RESV, cRes, (Z)-Resveratrol

>  <Target> (3,366)
Apoptosis related,COX,DNA/RNA Synthesis,I¦ÊB/IKK,Lipoxygenase,Nrf2,Sirtuin

>  <Form> (3,366)
Free Base

>  <CAS> (3,366)
61434-67-1

>  <URL> (3,366)
http://www.selleckchem.com/products/cis-resveratrol.html

$$$$

csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.0538    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (3,367)
5886

>  <Formula> (3,367)
C19H14F2N2O3

>  <MolWeight> (3,367)
356.3228664

>  <Cat> (3,367)
S9721

>  <Name> (3,367)
Farudodstat

>  <Synonyms> (3,367)
LAS 186323,ASLAN003

>  <Target> (3,367)
AP-1,Apoptosis related,Dehydrogenase

>  <Form> (3,367)
Free Base

>  <CAS> (3,367)
1035688-66-4

>  <URL> (3,367)
http://www.selleckchem.com/products/aslan003.html

$$$$

csChFnd80/02212513432D

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  2  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (3,368)
5902

>  <Formula> (3,368)
C25H24N2O4

>  <MolWeight> (3,368)
416.46906

>  <Cat> (3,368)
S9807

>  <Name> (3,368)
EN4

>  <Synonyms> (3,368)
N/A

>  <Target> (3,368)
Myc

>  <Form> (3,368)
Free Base

>  <CAS> (3,368)
1197824-15-9

>  <URL> (3,368)
http://www.selleckchem.com/products/en4.html

$$$$

csChFnd80/02212513432D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.8778    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6480    5.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059    1.7583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4356    2.0355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8605    3.4355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0730    4.1355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1742    3.3869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1742    6.2840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108    3.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232    4.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398    4.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4356    3.4355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8048    2.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    2.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048    5.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348    3.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6480    4.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    5.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4978    4.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9227    4.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2854    3.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7103    3.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9227    5.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4978    5.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7103    6.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4428    4.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4428    5.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 17  2  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
 12  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6 22  2  0  0  0  0
  7 21  2  0  0  0  0
  7 27  1  0  0  0  0
  8 24  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (3,369)
5916

>  <Formula> (3,369)
C20H19ClN6O

>  <MolWeight> (3,369)
394.85746

>  <Cat> (3,369)
S8988

>  <Name> (3,369)
Rhosin hydrochloride

>  <Synonyms> (3,369)
G04 hydrochloride, Rhosin HCl

>  <Target> (3,369)
Apoptosis related,Rho

>  <Form> (3,369)
Hydrochloride

>  <CAS> (3,369)
1281870-42-5

>  <URL> (3,369)
http://www.selleckchem.com/products/rhosin-hydrochloride.html

$$$$

csChFnd80/02212513432D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0623    4.2001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2155    6.5835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9788    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8460    6.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9155    5.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (3,370)
5919

>  <Formula> (3,370)
C17H22N2OS

>  <MolWeight> (3,370)
302.43438

>  <Cat> (3,370)
S5080

>  <Name> (3,370)
Neticonazole

>  <Synonyms> (3,370)
SS717

>  <Target> (3,370)
Fungal

>  <Form> (3,370)
Free Base

>  <CAS> (3,370)
130726-68-0

>  <URL> (3,370)
http://www.selleckchem.com/products/neticonazole.html

$$$$

csChFnd80/02212513432D

 42 45  0  0  1  0  0  0  0  0999 V2000
    1.7351   11.0870    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0855    2.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    7.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5649    6.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4248    1.3484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5804    6.9077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378    4.9468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1263    3.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    2.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    3.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919    4.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8027    5.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649    6.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0553    1.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499    2.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    7.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052    5.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450    0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    6.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531    2.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460    8.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538    8.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    9.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    9.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7246    5.7661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8460    4.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640    5.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528    1.7296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218    6.2464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441    1.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    0.0255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    2.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722    6.6901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2117    8.3947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883    8.7336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276   10.4382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8362    7.7371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1708    6.2714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6 19  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  1  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 19  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
>  <Mol_ID> (3,371)
5935

>  <Formula> (3,371)
C20H16ClN3O2

>  <MolWeight> (3,371)
365.81294

>  <Cat> (3,371)
S7853

>  <Name> (3,371)
Pelabresib (CPI-0610)

>  <Synonyms> (3,371)
N/A

>  <Target> (3,371)
Epigenetic Reader Domain,NSD

>  <Form> (3,371)
Free Base

>  <CAS> (3,371)
1380087-89-7

>  <URL> (3,371)
http://www.selleckchem.com/products/cpi-0610.html

$$$$

csChFnd80/02212513432D

 40 41  0  0  0  0  0  0  0  0999 V2000
    9.6995   11.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   12.5627    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0133   12.5627    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9120   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 30  1  0  0  0  0
 26 32  1  0  0  0  0
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 28 31  1  0  0  0  0
 28 34  2  0  0  0  0
 31 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
M  END
>  <Mol_ID> (3,372)
5936

>  <Formula> (3,372)
C28H38Cl3N5O3S

>  <MolWeight> (3,372)
631.05702

>  <Cat> (3,372)
S4967

>  <Name> (3,372)
Ceritinib dihydrochloride

>  <Synonyms> (3,372)
Zykadia, LDK378 dihydrochloride

>  <Target> (3,372)
ALK,IGF-1R,Serine/threonin kinase

>  <Form> (3,372)
Dihydrochloride

>  <CAS> (3,372)
1380575-43-8

>  <URL> (3,372)
http://www.selleckchem.com/products/ceritinib-dihydrochloride.html

$$$$

csChFnd80/02212513432D

 31 33  0  0  0  0  0  0  0  0999 V2000
   13.6674    4.6874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    8.8874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9587    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.0922    6.0874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    4.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    5.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    6.3708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    1.8874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    1.8874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    6.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6674    8.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23  5  1  6  0  0  0
  6  8  1  0  0  0  0
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  7 14  1  0  0  0  0
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  8 18  2  0  0  0  0
  9 21  2  0  0  0  0
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 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (3,373)
5938

>  <Formula> (3,373)
C21H23Cl3FN5O

>  <MolWeight> (3,373)
486.7976232

>  <Cat> (3,373)
S5190

>  <Name> (3,373)
Crizotinib hydrochloride

>  <Synonyms> (3,373)
Xalkori, PF-02341066 hydrochloride

>  <Target> (3,373)
ALK,Autophagy,c-Met,ROS1

>  <Form> (3,373)
Hydrochloride

>  <CAS> (3,373)
1415560-69-8

>  <URL> (3,373)
http://www.selleckchem.com/products/crizotinib-hydrochloride.html

$$$$

csChFnd80/02212513432D

 36 41  0  0  0  0  0  0  0  0999 V2000
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   10.8165    5.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 30  1  0  0  0  0
 25 31  2  0  0  0  0
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M  END
>  <Mol_ID> (3,374)
5941

>  <Formula> (3,374)
C31H30N4O

>  <MolWeight> (3,374)
474.5961

>  <Cat> (3,374)
S3472

>  <Name> (3,374)
Metarrestin (ML246)

>  <Synonyms> (3,374)
N/A

>  <Target> (3,374)
DNA/RNA Synthesis

>  <Form> (3,374)
Free Base

>  <CAS> (3,374)
1443414-10-5

>  <URL> (3,374)
http://www.selleckchem.com/products/metarrestin.html

$$$$

csChFnd80/02212513432D

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 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,375)
5952

>  <Formula> (3,375)
C9H8O4

>  <MolWeight> (3,375)
180.15742

>  <Cat> (3,375)
S2995

>  <Name> (3,375)
4-Hydroxyphenylpyruvic acid

>  <Synonyms> (3,375)
4-HPPA

>  <Target> (3,375)
COX

>  <Form> (3,375)
Free Base

>  <CAS> (3,375)
156-39-8

>  <URL> (3,375)
http://www.selleckchem.com/products/4-hydroxyphenylpyruvic-acid.html

$$$$

csChFnd80/02212513432D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  3  8  2  0  0  0  0
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  6  9  1  0  0  0  0
  1  3  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  1  0  0  0  0
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 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 21 22  1  0  0  0  0
 11 20  1  0  0  0  0
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  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,376)
5958

>  <Formula> (3,376)
C23H25IN2O3

>  <MolWeight> (3,376)
504.36067

>  <Cat> (3,376)
S8033

>  <Name> (3,376)
6-Iodopravadoline (AM630)

>  <Synonyms> (3,376)
N/A

>  <Target> (3,376)
Cannabinoid Receptor

>  <Form> (3,376)
Free Base

>  <CAS> (3,376)
164178-33-0

>  <URL> (3,376)
http://www.selleckchem.com/products/6-iodopravadoline.html

$$$$

csChFnd80/02212513432D

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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
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M  END
>  <Mol_ID> (3,377)
5962

>  <Formula> (3,377)
C14H12ClN3O4S2

>  <MolWeight> (3,377)
385.84578

>  <Cat> (3,377)
S9742

>  <Name> (3,377)
Indisulam

>  <Synonyms> (3,377)
E7070

>  <Target> (3,377)
Carbonic Anhydrase,CDK

>  <Form> (3,377)
Free Base

>  <CAS> (3,377)
165668-41-7

>  <URL> (3,377)
http://www.selleckchem.com/products/indisulam.html

$$$$

csChFnd80/02212513432D

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 11 12  2  0  0  0  0
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 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 16 20  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 22 26  1  0  0  0  0
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 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (3,378)
5964

>  <Formula> (3,378)
C21H21NO4S

>  <MolWeight> (3,378)
383.46074

>  <Cat> (3,378)
S3573

>  <Name> (3,378)
Trotabresib

>  <Synonyms> (3,378)
BMS-986378,CC-90010

>  <Target> (3,378)
Epigenetic Reader Domain

>  <Form> (3,378)
Free Base

>  <CAS> (3,378)
1706738-98-8

>  <URL> (3,378)
http://www.selleckchem.com/products/cc-90010.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,379)
5966

>  <Formula> (3,379)
C17H21N3O6S2

>  <MolWeight> (3,379)
427.49514

>  <Cat> (3,379)
S4643

>  <Name> (3,379)
KB-R7943 mesylate

>  <Synonyms> (3,379)
N/A

>  <Target> (3,379)
Autophagy,JNK,NCX

>  <Form> (3,379)
Mesylate

>  <CAS> (3,379)
182004-65-5

>  <URL> (3,379)
http://www.selleckchem.com/products/kb-r7943-mesylate.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,380)
5970

>  <Formula> (3,380)
C20H21N7O

>  <MolWeight> (3,380)
375.42704

>  <Cat> (3,380)
S9864

>  <Name> (3,380)
Elimusertib (BAY-1895344)

>  <Synonyms> (3,380)
N/A

>  <Target> (3,380)
ATM/ATR

>  <Form> (3,380)
Free Base

>  <CAS> (3,380)
1876467-74-1

>  <URL> (3,380)
http://www.selleckchem.com/products/elimusertib-bay-1895344-.html

$$$$

csChFnd80/02212513432D

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   11.3793    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,381)
5979

>  <Formula> (3,381)
C14H10O2S

>  <MolWeight> (3,381)
242.293

>  <Cat> (3,381)
S0503

>  <Name> (3,381)
Estrogen receptor modulator 1

>  <Synonyms> (3,381)
N/A

>  <Target> (3,381)
Estrogen/progestogen Receptor

>  <Form> (3,381)
Free Base

>  <CAS> (3,381)
63676-22-2

>  <URL> (3,381)
http://www.selleckchem.com/products/estrogen-receptor-modulator-1.html

$$$$

csChFnd80/02212513432D

  9  8  0  0  0  0  0  0  0  0999 V2000
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    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
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  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (3,382)
5981

>  <Formula> (3,382)
C4H11N5

>  <MolWeight> (3,382)
129.16364

>  <Cat> (3,382)
S5958

>  <Name> (3,382)
Metformin

>  <Synonyms> (3,382)
1,1-Dimethylbiguanide

>  <Target> (3,382)
AMPK,Apoptosis related,JNK,Mitophagy,p38 MAPK

>  <Form> (3,382)
Free Base

>  <CAS> (3,382)
657-24-9

>  <URL> (3,382)
http://www.selleckchem.com/products/metformin.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,383)
5985

>  <Formula> (3,383)
C13H9ClN2O6S

>  <MolWeight> (3,383)
356.73836

>  <Cat> (3,383)
S2968

>  <Name> (3,383)
CTPI-2

>  <Synonyms> (3,383)
N/A

>  <Target> (3,383)
Mitochondrial Metabolism

>  <Form> (3,383)
Free Base

>  <CAS> (3,383)
68003-38-3

>  <URL> (3,383)
http://www.selleckchem.com/products/ctpi-2.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,384)
5986

>  <Formula> (3,384)
C26H29NO2

>  <MolWeight> (3,384)
387.51396

>  <Cat> (3,384)
S8956

>  <Name> (3,384)
(Z)-4-Hydroxytamoxifen

>  <Synonyms> (3,384)
(Z)-4-OHT, trans-4-Hydroxytamoxifen, 4-Monohydroxytamoxifen

>  <Target> (3,384)
Estrogen/progestogen Receptor

>  <Form> (3,384)
Free Base

>  <CAS> (3,384)
68047-06-3

>  <URL> (3,384)
http://www.selleckchem.com/products/z-4-hydroxytamoxifen.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,385)
5989

>  <Formula> (3,385)
C20H23N3O

>  <MolWeight> (3,385)
321.41612

>  <Cat> (3,385)
S0522

>  <Name> (3,385)
CM10

>  <Synonyms> (3,385)
N/A

>  <Target> (3,385)
Dehydrogenase

>  <Form> (3,385)
Free Base

>  <CAS> (3,385)
692269-09-3

>  <URL> (3,385)
http://www.selleckchem.com/products/cm10.html

$$$$

csChFnd80/02212513432D

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DTHIB

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>  <Target> (3,386)
HSP (HSP90)

>  <Form> (3,386)
Free Base

>  <CAS> (3,386)
897326-30-6

>  <URL> (3,386)
http://www.selleckchem.com/products/dthib.html

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6034

>  <Formula> (3,387)
C20H22ClN3O3

>  <MolWeight> (3,387)
387.85998

>  <Cat> (3,387)
S9607

>  <Name> (3,387)
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>  <Synonyms> (3,387)
N/A

>  <Target> (3,387)
SCD

>  <Form> (3,387)
Free Base

>  <CAS> (3,387)
1032229-33-6

>  <URL> (3,387)
http://www.selleckchem.com/products/a939572.html

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csChFnd80/02212513432D

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>  <Formula> (3,388)
C21H17N3O2

>  <MolWeight> (3,388)
343.37858

>  <Cat> (3,388)
S9776

>  <Name> (3,388)
AG-636

>  <Synonyms> (3,388)
N/A

>  <Target> (3,388)
Dehydrogenase

>  <Form> (3,388)
Free Base

>  <CAS> (3,388)
1623416-31-8

>  <URL> (3,388)
http://www.selleckchem.com/products/ag-636.html

$$$$

csChFnd80/02212513432D

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>  <Formula> (3,389)
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>  <MolWeight> (3,389)
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>  <Cat> (3,389)
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>  <Name> (3,389)
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>  <Synonyms> (3,389)
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>  <Target> (3,389)
FLT3,IRAK

>  <Form> (3,389)
Free Base

>  <CAS> (3,389)
1801344-14-8

>  <URL> (3,389)
http://www.selleckchem.com/products/ca-4948.html

$$$$

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    9.9667    8.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 31  5  2  0  0  0  0
 23 11  1  0  0  0  0
  8 11  2  0  0  0  0
 26  4  1  0  0  0  0
 12 29  1  0  0  0  0
 36 24  2  0  0  0  0
 19  8  1  0  0  0  0
 28 20  1  0  0  0  0
 15 21  1  0  0  0  0
 27 33  1  0  0  0  0
  7  8  1  0  0  0  0
 25 22  1  0  0  0  0
 32 10  1  0  0  0  0
  3  7  1  0  0  0  0
  2 14  1  0  0  0  0
  1  6  2  0  0  0  0
 25  5  1  0  0  0  0
  9 14  1  0  0  0  0
 20 30  1  0  0  0  0
 35  4  2  0  0  0  0
 34 27  1  0  0  0  0
 10 24  1  0  0  0  0
 21 32  2  0  0  0  0
 15  3  2  0  0  0  0
 26 23  2  0  0  0  0
 33 31  1  0  0  0  0
  3 26  1  0  0  0  0
 14 30  2  0  0  0  0
 13 23  1  0  0  0  0
 10 20  2  0  0  0  0
 12  6  1  0  0  0  0
  7  9  2  0  0  0  0
 32  9  1  0  0  0  0
  2 17  1  0  0  0  0
  5  4  1  0  0  0  0
 19 18  1  0  0  0  0
 21  1  1  0  0  0  0
 27 16  1  0  0  0  0
  6 24  1  0  0  0  0
 16  1  1  0  0  0  0
 31 15  1  0  0  0  0
 27 37  1  0  0  0  0
 16 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
M  END
>  <Mol_ID> (3,390)
6048

>  <Formula> (3,390)
C30H26O10

>  <MolWeight> (3,390)
546.52144

>  <Cat> (3,390)
E0010

>  <Name> (3,390)
Hypocrellin A

>  <Synonyms> (3,390)
N/A

>  <Target> (3,390)
Antiviral,Bacterial,PKC

>  <Form> (3,390)
Free Base

>  <CAS> (3,390)
77029-83-5

>  <URL> (3,390)
http://www.selleckchem.com/products/hypocrellin-a.html

$$$$

csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.4186    5.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720    3.9869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1282    3.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282    1.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107    0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    1.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    2.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4165    2.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7131    3.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4891    4.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7905    5.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066    1.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    3.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597    3.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623    6.9769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5419    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916    4.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595    4.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
 13 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13  3  1  0  0  0  0
 12  4  1  0  0  0  0
  2 15  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
  6 17  1  0  0  0  0
 13 18  1  0  0  0  0
  2 19  1  1  0  0  0
M  END
>  <Mol_ID> (3,391)
6049

>  <Formula> (3,391)
C15H16O3

>  <MolWeight> (3,391)
244.28574

>  <Cat> (3,391)
E0011

>  <Name> (3,391)
Linderalactone

>  <Synonyms> (3,391)
N/A

>  <Target> (3,391)
Bcl-2,JAK,STAT

>  <Form> (3,391)
Free Base

>  <CAS> (3,391)
728-61-0

>  <URL> (3,391)
http://www.selleckchem.com/products/linderalactone.html

$$$$

csChFnd80/02212513432D

 60 68  0  0  0  0  0  0  0  0999 V2000
    5.0631   13.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331   11.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4013    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1434   10.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9765    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4013    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9765    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    6.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8013    3.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6013    3.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9765    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0013    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1268    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5839   11.5826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4629   12.6721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2850   12.0824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8461   12.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3564   13.4722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3502   11.1496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.7872   10.9019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.7442   13.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7116   12.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4453   10.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1866   13.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577   14.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8998    9.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2141   11.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7981    9.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7610   10.3894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1595   14.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   13.0306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0349   11.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   13.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9765    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7640    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7640    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5516    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8013    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7640    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5013    4.3876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9013    4.3876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7640    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9013    6.8125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6013    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5516    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3392    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6013    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  1  0  0  0
 28  1  1  6  0  0  0
  2 28  1  0  0  0  0
  2 42  1  0  0  0  0
 32  3  1  1  0  0  0
 43  3  1  1  0  0  0
 39  4  1  1  0  0  0
  5 43  1  0  0  0  0
  5 47  1  0  0  0  0
 45  6  1  6  0  0  0
 50  6  1  6  0  0  0
 46  7  1  1  0  0  0
 51  7  1  1  0  0  0
 48  8  1  1  0  0  0
  9 50  1  0  0  0  0
  9 55  1  0  0  0  0
 10 51  1  0  0  0  0
 10 58  1  0  0  0  0
 52 11  1  1  0  0  0
 53 12  1  1  0  0  0
 54 13  1  6  0  0  0
 56 14  1  6  0  0  0
 57 15  1  1  0  0  0
 59 16  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 17 29  1  1  0  0  0
 18 20  1  0  0  0  0
 18 23  1  1  0  0  0
 19 21  1  0  0  0  0
 19 25  1  1  0  0  0
 20 22  1  0  0  0  0
 20 30  1  6  0  0  0
 21 23  1  0  0  0  0
 22 26  1  1  0  0  0
 22 27  1  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 33  1  6  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 36  1  1  0  0  0
 28 35  1  0  0  0  0
 30 34  1  0  0  0  0
 31 34  2  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 40  1  0  0  0  0
 37 39  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 48  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  1  0  0  0
 50 52  1  0  0  0  0
 51 54  1  0  0  0  0
 52 53  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
 55 56  1  0  0  0  0
 55 60  1  1  0  0  0
 57 59  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
>  <Mol_ID> (3,392)
6054

>  <Formula> (3,392)
C44H70O16

>  <MolWeight> (3,392)
855.017

>  <Cat> (3,392)
E0022

>  <Name> (3,392)
Ophiopogonin D

>  <Synonyms> (3,392)
OJV-VI, Deacetylophiopogonin C

>  <Target> (3,392)
AMPK,Immunology & Inflammation related,NF-¦ÊB

>  <Form> (3,392)
Free Base

>  <CAS> (3,392)
945619-74-9

>  <URL> (3,392)
http://www.selleckchem.com/products/ophiopogonin-d.html

$$$$

csChFnd80/02212513432D

 29 29  0  0  0  0  0  0  0  0999 V2000
    3.2598   17.9594    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8598   17.9594    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.2195    7.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5822    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    0.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5823    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    2.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    4.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5822    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5822    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0071    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4319    6.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,393)
6061

>  <Formula> (3,393)
C22H28Cl2N4O

>  <MolWeight> (3,393)
435.38992

>  <Cat> (3,393)
E0035

>  <Name> (3,393)
CP-31398 Dihydrochloride

>  <Synonyms> (3,393)
N/A

>  <Target> (3,393)
p53

>  <Form> (3,393)
Dihydrochloride

>  <CAS> (3,393)
1217195-61-3

>  <URL> (3,393)
http://www.selleckchem.com/products/cp-31398-dihydrochloride.html

$$$$

csChFnd80/02212513432D

 36 41  0  0  0  0  0  0  0  0999 V2000
   10.3915    6.5451    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7859    4.1301    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218    5.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881    0.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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6077

>  <Formula> (3,394)
C30H32F2O2

>  <MolWeight> (3,394)
462.5706864

>  <Cat> (3,394)
S0472

>  <Name> (3,394)
EC330

>  <Synonyms> (3,394)
N/A

>  <Target> (3,394)
Interleukins

>  <Form> (3,394)
Free Base

>  <CAS> (3,394)
2016795-77-8

>  <URL> (3,394)
http://www.selleckchem.com/products/ec330.html

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csChFnd80/02212513432D

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M  CFW  10 B_NG_STER 3
M  END
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6080

>  <Formula> (3,395)
C15H10O4

>  <MolWeight> (3,395)
254.2375

>  <Cat> (3,395)
S0817

>  <Name> (3,395)
SKI-V

>  <Synonyms> (3,395)
N/A

>  <Target> (3,395)
Apoptosis related,PI3K,S1P Receptor,SPHK

>  <Form> (3,395)
Free Base

>  <CAS> (3,395)
24418-86-8

>  <URL> (3,395)
http://www.selleckchem.com/products/ski-v.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,396)
6086

>  <Formula> (3,396)
C16H16F3NO2S

>  <MolWeight> (3,396)
343.3639496

>  <Cat> (3,396)
S0982

>  <Name> (3,396)
m-3M3FBS

>  <Synonyms> (3,396)
N/A

>  <Target> (3,396)
Phospholipase (e.g. PLA)

>  <Form> (3,396)
Free Base

>  <CAS> (3,396)
200933-14-8

>  <URL> (3,396)
http://www.selleckchem.com/products/m-3m3fbs.html

$$$$

csChFnd80/02212513432D

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6103

>  <Formula> (3,397)
C18H15NO4

>  <MolWeight> (3,397)
309.316

>  <Cat> (3,397)
S4453

>  <Name> (3,397)
NPD8733

>  <Synonyms> (3,397)
N/A

>  <Target> (3,397)
p97

>  <Form> (3,397)
Free Base

>  <CAS> (3,397)
696655-62-6

>  <URL> (3,397)
http://www.selleckchem.com/products/npd8733.html

$$$$

csChFnd80/02212513432D

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6111

>  <Formula> (3,398)
C19H20N6OS

>  <MolWeight> (3,398)
380.4667

>  <Cat> (3,398)
S6060

>  <Name> (3,398)
HPK1-IN-2

>  <Synonyms> (3,398)
N/A

>  <Target> (3,398)
FLT3,Serine/threonin kinase,Src

>  <Form> (3,398)
Free Base

>  <CAS> (3,398)
2056122-11-1

>  <URL> (3,398)
http://www.selleckchem.com/products/hpk1-in-2.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,399)
6114

>  <Formula> (3,399)
C21H19ClN2O4

>  <MolWeight> (3,399)
398.83956

>  <Cat> (3,399)
S6193

>  <Name> (3,399)
YUM70

>  <Synonyms> (3,399)
N/A

>  <Target> (3,399)
HSP (HSP90)

>  <Form> (3,399)
Free Base

>  <CAS> (3,399)
423145-35-1

>  <URL> (3,399)
http://www.selleckchem.com/products/yum70.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,400)
6140

>  <Formula> (3,400)
C41H41N9O8

>  <MolWeight> (3,400)
787.81974

>  <Cat> (3,400)
S6966

>  <Name> (3,400)
MT-802

>  <Synonyms> (3,400)
N/A

>  <Target> (3,400)
BTK

>  <Form> (3,400)
Free Base

>  <CAS> (3,400)
2231744-29-7

>  <URL> (3,400)
http://www.selleckchem.com/products/mt-802.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,401)
6146

>  <Formula> (3,401)
C26H26ClN3O4

>  <MolWeight> (3,401)
479.95534

>  <Cat> (3,401)
S7647

>  <Name> (3,401)
Lucitanib (E3810) hydrochloride

>  <Synonyms> (3,401)
AL3810

>  <Target> (3,401)
FGFR,VEGFR

>  <Form> (3,401)
Hydrochloride

>  <CAS> (3,401)
1058137-23-7

>  <URL> (3,401)
http://www.selleckchem.com/products/lucitanib.html

$$$$

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>  <Synonyms> (3,402)
N/A

>  <Target> (3,402)
Transferase

>  <Form> (3,402)
Free Base

>  <CAS> (3,402)
1681056-61-0

>  <URL> (3,402)
http://www.selleckchem.com/products/osmi-1.html

$$$$

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6160

>  <Formula> (3,403)
C40H49ClN8O8S

>  <MolWeight> (3,403)
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S9859

>  <Name> (3,403)
BSJ-4-116

>  <Synonyms> (3,403)
N/A

>  <Target> (3,403)
CDK

>  <Form> (3,403)
Free Base

>  <CAS> (3,403)
2519823-34-6

>  <URL> (3,403)
http://www.selleckchem.com/products/bsj-4-116.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,404)
6164

>  <Formula> (3,404)
C12H9BrN2OS

>  <MolWeight> (3,404)
309.18166

>  <Cat> (3,404)
S9871

>  <Name> (3,404)
BTYNB

>  <Synonyms> (3,404)
BTYNB IMP1 Inhibitor, MDK6620

>  <Target> (3,404)
Myc,NF-¦ÊB

>  <Form> (3,404)
Free Base

>  <CAS> (3,404)
304456-62-0

>  <URL> (3,404)
http://www.selleckchem.com/products/btynb.html

$$$$

csChFnd80/02212513432D

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2229974-83-6

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53995-62-3

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306959-01-3

>  <URL> (3,407)
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70132-50-2

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  5 11  1  0  0  0  0
  5 24  1  6  0  0  0
  4 25  1  6  0  0  0
  3 26  1  1  0  0  0
M  END
>  <Mol_ID> (3,409)
6258

>  <Formula> (3,409)
C21H28O2

>  <MolWeight> (3,409)
312.44582

>  <Cat> (3,409)
S6812

>  <Name> (3,409)
Z-Guggulsterone

>  <Synonyms> (3,409)
(Z)-Guggulsterone

>  <Target> (3,409)
Apoptosis related,Immunology & Inflammation related

>  <Form> (3,409)
Free Base

>  <CAS> (3,409)
39025-23-5

>  <URL> (3,409)
http://www.selleckchem.com/products/z-guggulsterone.html

$$$$

csChFnd80/02212513432D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,410)
6271

>  <Formula> (3,410)
C26H21FN4O

>  <MolWeight> (3,410)
424.4695432

>  <Cat> (3,410)
S9706

>  <Name> (3,410)
OT-82

>  <Synonyms> (3,410)
N/A

>  <Target> (3,410)
NAMPT

>  <Form> (3,410)
Free Base

>  <CAS> (3,410)
1800487-55-1

>  <URL> (3,410)
http://www.selleckchem.com/products/ot-82.html

$$$$

csChFnd80/02212513432D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.3923    4.3373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,411)
6272

>  <Formula> (3,411)
C11H20ClNO3S

>  <MolWeight> (3,411)
281.7994

>  <Cat> (3,411)
S9782

>  <Name> (3,411)
Sulfopin

>  <Synonyms> (3,411)
PIN1-3

>  <Target> (3,411)
Others

>  <Form> (3,411)
Free Base

>  <CAS> (3,411)
2451481-08-4

>  <URL> (3,411)
http://www.selleckchem.com/products/sulfopin.html

$$$$

csChFnd80/02212513432D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
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  4 11  1  1  0  0  0
M  END
>  <Mol_ID> (3,412)
6286

>  <Formula> (3,412)
C6H11FO4

>  <MolWeight> (3,412)
166.1475432

>  <Cat> (3,412)
S9954

>  <Name> (3,412)
SGN-2FF

>  <Synonyms> (3,412)
2-fluorofucose

>  <Target> (3,412)
Transferase

>  <Form> (3,412)
Free Base

>  <CAS> (3,412)
2089647-47-0

>  <URL> (3,412)
http://www.selleckchem.com/products/sgn-2ff.html

$$$$

csChFnd80/02212513432D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.1573    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,413)
6308

>  <Formula> (3,413)
C20H14F2N4

>  <MolWeight> (3,413)
348.3487664

>  <Cat> (3,413)
E0108

>  <Name> (3,413)
LQZ-7I

>  <Synonyms> (3,413)
N/A

>  <Target> (3,413)
Survivin

>  <Form> (3,413)
Free Base

>  <CAS> (3,413)
195822-23-2

>  <URL> (3,413)
http://www.selleckchem.com/products/lqz-7i.html

$$$$

csChFnd80/02212513432D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,414)
6310

>  <Formula> (3,414)
C22H24N4OS

>  <MolWeight> (3,414)
392.51716

>  <Cat> (3,414)
E0112

>  <Name> (3,414)
INH154

>  <Synonyms> (3,414)
N/A

>  <Target> (3,414)
Others

>  <Form> (3,414)
Free Base

>  <CAS> (3,414)
1587705-63-2

>  <URL> (3,414)
http://www.selleckchem.com/products/inh154.html

$$$$

csChFnd80/02212513432D

 31 35  0  0  0  0  0  0  0  0999 V2000
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6338

>  <Formula> (3,415)
C25H27N3O3

>  <MolWeight> (3,415)
417.50018

>  <Cat> (3,415)
S9738

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RS504393

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CCR

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free base

>  <CAS> (3,415)
300816-15-3

>  <URL> (3,415)
http://www.selleckchem.com/products/rs504393.html

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>  <Mol_ID> (3,416)
6340

>  <Formula> (3,416)
C14H22O4

>  <MolWeight> (3,416)
254.32208

>  <Cat> (3,416)
S9819

>  <Name> (3,416)
C75

>  <Target> (3,416)
Others

>  <Form> (3,416)
free base

>  <CAS> (3,416)
218137-86-1

>  <URL> (3,416)
http://www.selleckchem.com/products/c-75.html

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csChFnd80/02212513432D

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M  END
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6342

>  <Formula> (3,417)
C11H18ClN7O

>  <MolWeight> (3,417)
299.75992

>  <Cat> (3,417)
S9849

>  <Name> (3,417)
5-(N-Ethyl-N-isopropyl)-Amiloride (EIPA)

>  <Target> (3,417)
Sodium Channel

>  <Form> (3,417)
free base

>  <CAS> (3,417)
1154-25-2

>  <URL> (3,417)
http://www.selleckchem.com/products/5-n-ethyl-n-isopropyl-amiloride-eipa.html

$$$$

csChFnd80/02212513432D

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6343

>  <Formula> (3,418)
C29H33ClN6

>  <MolWeight> (3,418)
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>  <Cat> (3,418)
S9892

>  <Name> (3,418)
HM43239

>  <Synonyms> (3,418)
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>  <Target> (3,418)
FLT3

>  <Form> (3,418)
free base

>  <CAS> (3,418)
2569527-64-4

>  <URL> (3,418)
http://www.selleckchem.com/products/hm43239.html

$$$$

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PARP

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1681017-83-3

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2210228-45-6

>  <URL> (3,420)
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2230186-18-0

>  <URL> (3,421)
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1636894-46-6

>  <URL> (3,422)
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ErSO

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N/A

>  <Target> (3,423)
Others

>  <Form> (3,423)
free base

>  <CAS> (3,423)
2407860-35-7

>  <URL> (3,423)
http://www.selleckchem.com/products/erso.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,424)
6351

>  <Formula> (3,424)
C17H16Cl2N4O2

>  <MolWeight> (3,424)
379.24054

>  <Cat> (3,424)
S9945

>  <Name> (3,424)
G140

>  <Target> (3,424)
cGAS

>  <Form> (3,424)
free base

>  <CAS> (3,424)
2369751-07-3

>  <URL> (3,424)
http://www.selleckchem.com/products/g140.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,425)
6353

>  <Formula> (3,425)
C21H22N2O3

>  <MolWeight> (3,425)
350.41098

>  <Cat> (3,425)
S9963

>  <Name> (3,425)
paquinimod

>  <Synonyms> (3,425)
ABR 25757

>  <Target> (3,425)
COVID-19,SARS-CoV

>  <Form> (3,425)
free base

>  <CAS> (3,425)
248282-01-1

>  <URL> (3,425)
http://www.selleckchem.com/products/paquinimod.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,426)
6354

>  <Formula> (3,426)
C18H17N3O5S2

>  <MolWeight> (3,426)
419.47468

>  <Cat> (3,426)
S9965

>  <Name> (3,426)
M435-1279

>  <Target> (3,426)
Wnt/beta-catenin

>  <Form> (3,426)
free base

>  <CAS> (3,426)
1359431-16-5

>  <URL> (3,426)
http://www.selleckchem.com/products/m435-1279.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,427)
6355

>  <Formula> (3,427)
C29H29F3N8O

>  <MolWeight> (3,427)
562.5887696

>  <Cat> (3,427)
S9973

>  <Name> (3,427)
Flumatinib (HH-GV-678)

>  <Synonyms> (3,427)
HH-GV678

>  <Target> (3,427)
Bcr-Abl,c-Kit,PDGFR

>  <Form> (3,427)
free base

>  <CAS> (3,427)
895519-90-1

>  <URL> (3,427)
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csChFnd80/02212513432D

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(E)
M  END
>  <Mol_ID> (3,428)
6356

>  <Formula> (3,428)
C22H21ClN2O5R

>  <MolWeight> (3,428)
428.86554

>  <Cat> (3,428)
E0051

>  <Name> (3,428)
SJ-172550

>  <Synonyms> (3,428)
N/A

>  <Target> (3,428)
MDM2/MDMX

>  <Form> (3,428)
free base

>  <CAS> (3,428)
431979-47-4

>  <URL> (3,428)
http://www.selleckchem.com/products/sj-172550.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,429)
6360

>  <Formula> (3,429)
C19H12N2O8

>  <MolWeight> (3,429)
396.30718

>  <Cat> (3,429)
E0079

>  <Name> (3,429)
Compound W

>  <Synonyms> (3,429)
3,5-Bis(4-nitrophenoxy)benzoic acid

>  <Target> (3,429)
Secretase

>  <Form> (3,429)
free base

>  <CAS> (3,429)
173550-33-9

>  <URL> (3,429)
http://www.selleckchem.com/products/compound-w.html

$$$$

csChFnd80/02212513432D

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A   20
(E)
M  END
>  <Mol_ID> (3,430)
6362

>  <Formula> (3,430)
C16H15F2NR

>  <MolWeight> (3,430)
259.2938064

>  <Cat> (3,430)
E0081

>  <Name> (3,430)
FIDAS-3

>  <Synonyms> (3,430)
N/A

>  <Target> (3,430)
Transferase

>  <Form> (3,430)
free base

>  <CAS> (3,430)
1266684-01-8

>  <URL> (3,430)
http://www.selleckchem.com/products/fidas-3.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,431)
6364

>  <Formula> (3,431)
C18H26FN3O6

>  <MolWeight> (3,431)
399.4139432

>  <Cat> (3,431)
E0097

>  <Name> (3,431)
Mericitabine

>  <Synonyms> (3,431)
RG 7128, R-7128, PSI 6130 diisobutyrate

>  <Target> (3,431)
HCV Protease

>  <Form> (3,431)
free base

>  <CAS> (3,431)
940908-79-2

>  <URL> (3,431)
http://www.selleckchem.com/products/mericitabine.html

$$$$

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  9 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  1  0  0  0
 14 17  1  0  0  0  0
 14 18  1  1  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,432)
6373

>  <Formula> (3,432)
C12H24O12

>  <MolWeight> (3,432)
360.31176

>  <Cat> (3,432)
E0190

>  <Name> (3,432)
Invert sugar

>  <Synonyms> (3,432)
N/A

>  <Target> (3,432)
Others

>  <Form> (3,432)
free base

>  <CAS> (3,432)
8013-17-0

>  <URL> (3,432)
http://www.selleckchem.com/products/invert-sugar.html

$$$$

csChFnd80/02212513432D

 25 29  0  0  0  0  0  0  0  0999 V2000
    8.4868    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9521    7.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3826    8.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 17 15  2  0  0  0  0
 16 14  2  0  0  0  0
 16  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21  7  2  0  0  0  0
 18  8  2  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 24 25  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,433)
6377

>  <Formula> (3,433)
C20H19NO4

>  <MolWeight> (3,433)
337.36916

>  <Cat> (3,433)
E0211

>  <Name> (3,433)
Dihydroberberine

>  <Synonyms> (3,433)
N/A

>  <Target> (3,433)
Immunology & Inflammation related,NF-¦ÊB

>  <Form> (3,433)
free base

>  <CAS> (3,433)
483-15-8

>  <URL> (3,433)
http://www.selleckchem.com/products/dihydroberberine.html

$$$$

csChFnd80/02212513432D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.8498    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621   10.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.2248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.5248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    8.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.1248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7621   10.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    9.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.1248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1248    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263    9.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8498    6.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    5.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  8  1  0  0  0  0
 24  6  1  0  0  0  0
  5  6  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  6  0  0  0
 10  4  1  0  0  0  0
  8 21  2  0  0  0  0
  7 20  2  0  0  0  0
 12  1  1  6  0  0  0
 12  6  1  0  0  0  0
 16 13  1  6  0  0  0
 11 14  2  0  0  0  0
 16  9  1  0  0  0  0
 20  4  1  0  0  0  0
 18  1  1  0  0  0  0
  8 18  1  0  0  0  0
 16 22  1  1  0  0  0
 23 17  2  0  0  0  0
  5 17  1  6  0  0  0
  6  2  1  6  0  0  0
 11  7  1  0  0  0  0
 12 16  1  0  0  0  0
  7 23  1  0  0  0  0
 10 11  1  0  0  0  0
 15 24  1  0  0  0  0
 13  3  1  0  0  0  0
A   25
E
M  END
>  <Mol_ID> (3,434)
6378

>  <Formula> (3,434)
C20H28O4R

>  <MolWeight> (3,434)
332.43392

>  <Cat> (3,434)
E0233

>  <Name> (3,434)
14-Deoxy-11,12-didehydroandrographolide

>  <Synonyms> (3,434)
deAND

>  <Target> (3,434)
Immunology & Inflammation related

>  <Form> (3,434)
free base

>  <CAS> (3,434)
42895-58-9

>  <URL> (3,434)
http://www.selleckchem.com/products/14-deoxy-11-12-didehydroandrographolide.html

$$$$

csChFnd80/02212513432D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  7  4  1  6  0  0  0
  1  8  1  1  0  0  0
  9  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  1  7  1  0  0  0  0
  3 11  1  0  0  0  0
 11 10  1  0  0  0  0
 11  5  1  1  0  0  0
M  END
>  <Mol_ID> (3,435)
6379

>  <Formula> (3,435)
C6H12O5

>  <MolWeight> (3,435)
164.15648

>  <Cat> (3,435)
E0245

>  <Name> (3,435)
Rhamnose

>  <Synonyms> (3,435)
L-Rhamnose

>  <Target> (3,435)
Others

>  <Form> (3,435)
free base

>  <CAS> (3,435)
3615-41-6

>  <URL> (3,435)
http://www.selleckchem.com/products/rhamnose.html

$$$$

csChFnd80/02212513432D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.8248    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    0.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    4.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    6.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    7.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2498    9.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    8.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4621   11.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    0.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  1  2  0  0  0  0
  2  7  2  0  0  0  0
 13  8  2  0  0  0  0
  9 15  2  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 24 25  1  0  0  0  0
 21 24  1  0  0  0  0
 11 18  1  0  0  0  0
 13 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,436)
6380

>  <Formula> (3,436)
C21H20O6

>  <MolWeight> (3,436)
368.3799

>  <Cat> (3,436)
E0246

>  <Name> (3,436)
¦Â-Anhydroicaritin

>  <Target> (3,436)
Others

>  <Form> (3,436)
free base

>  <CAS> (3,436)
38226-86-7

>  <URL> (3,436)
http://www.selleckchem.com/products/beta-anhydroicaritin.html

$$$$

csChFnd80/02212513432D

 51 54  0  0  0  0  0  0  0  0999 V2000
   23.0392    1.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2502    2.4284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8281    2.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2502    3.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4647    1.7301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8281    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    1.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4647    4.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.4647    0.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6792    2.4284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6171    4.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4026    2.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4647    5.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6757    6.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8938    4.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1881    4.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9772    3.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7662    4.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5517    3.8284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7662    5.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3400    4.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5517    2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9314    2.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1276    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7557    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9152    4.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1276    2.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9632    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7557    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7028    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4904    4.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2780    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0656    4.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (3,437)
6381

>  <Formula> (3,437)
C34H46O17

>  <MolWeight> (3,437)
726.71884

>  <Cat> (3,437)
E0247

>  <Name> (3,437)
Militarine

>  <Target> (3,437)
Others

>  <Form> (3,437)
free base

>  <CAS> (3,437)
58139-23-4

>  <URL> (3,437)
http://www.selleckchem.com/products/militarine.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,438)
6382

>  <Formula> (3,438)
C15H12N2O2

>  <MolWeight> (3,438)
252.26798

>  <Cat> (3,438)
E0334

>  <Name> (3,438)
BAMB-4

>  <Synonyms> (3,438)
N/A

>  <Target> (3,438)
Calcium Channel

>  <Form> (3,438)
free base

>  <CAS> (3,438)
891025-25-5

>  <URL> (3,438)
http://www.selleckchem.com/products/bamb-4.html

$$$$

csChFnd80/02212513432D

 15 15  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,439)
6386

>  <Formula> (3,439)
C8H9NO5S

>  <MolWeight> (3,439)
231.22576

>  <Cat> (3,439)
S0057

>  <Name> (3,439)
N-Succinimidyl-S-acetylthioacetate (SATA)

>  <Synonyms> (3,439)
N/A

>  <Target> (3,439)
Others

>  <Form> (3,439)
free base

>  <CAS> (3,439)
76931-93-6

>  <URL> (3,439)
http://www.selleckchem.com/products/n-succinimidyl-s-acetylthioacetate-sata.html

$$$$

csChFnd80/02212513432D

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6390

>  <Formula> (3,440)
C16H12F3NOS

>  <MolWeight> (3,440)
323.3327896

>  <Cat> (3,440)
S0090

>  <Name> (3,440)
NS6180

>  <Synonyms> (3,440)
N/A

>  <Target> (3,440)
Potassium Channel

>  <Form> (3,440)
free base

>  <CAS> (3,440)
353262-04-1

>  <URL> (3,440)
http://www.selleckchem.com/products/ns6180.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,441)
6393

>  <Formula> (3,441)
C13H10Cl3N3O2

>  <MolWeight> (3,441)
346.5964

>  <Cat> (3,441)
S0150

>  <Name> (3,441)
ML239

>  <Target> (3,441)
Others

>  <Form> (3,441)
free base

>  <CAS> (3,441)
1378872-36-6

>  <URL> (3,441)
http://www.selleckchem.com/products/ml239.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,442)
6400

>  <Formula> (3,442)
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>  <MolWeight> (3,442)
249.35184

>  <Cat> (3,442)
S0307

>  <Name> (3,442)
BTR-1

>  <Synonyms> (3,442)
N/A

>  <Target> (3,442)
Apoptosis related

>  <Form> (3,442)
free base

>  <CAS> (3,442)
18331-34-5

>  <URL> (3,442)
http://www.selleckchem.com/products/btr-1.html

$$$$

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M  END
>  <Mol_ID> (3,443)
6401

>  <Formula> (3,443)
C11H8N2S

>  <MolWeight> (3,443)
200.25962

>  <Cat> (3,443)
S0311

>  <Name> (3,443)
SKA-31

>  <Synonyms> (3,443)
Naphtho[1,2-d]thiazol-2-ylamine

>  <Target> (3,443)
Potassium Channel

>  <Form> (3,443)
free base

>  <CAS> (3,443)
40172-65-4

>  <URL> (3,443)
http://www.selleckchem.com/products/ska-31.html

$$$$

csChFnd80/02212513432D

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 16 17  1  0  0  0  0
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M  END
>  <Mol_ID> (3,444)
6413

>  <Formula> (3,444)
C24H28N6O2

>  <MolWeight> (3,444)
432.51812

>  <Cat> (3,444)
S0510

>  <Name> (3,444)
Myoseverin

>  <Target> (3,444)
Microtubule Associated

>  <Form> (3,444)
free base

>  <CAS> (3,444)
267402-71-1

>  <URL> (3,444)
http://www.selleckchem.com/products/myoseverin.html

$$$$

csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
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 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,445)
6423

>  <Formula> (3,445)
C13H14N2O3

>  <MolWeight> (3,445)
246.26186

>  <Cat> (3,445)
S0730

>  <Name> (3,445)
(Rac)-Antineoplaston A10

>  <Synonyms> (3,445)
N/A

>  <Target> (3,445)
Ras

>  <Form> (3,445)
free base

>  <CAS> (3,445)
77658-84-5

>  <URL> (3,445)
http://www.selleckchem.com/products/-rac--antineoplaston-a10.html

$$$$

csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,446)
6425

>  <Formula> (3,446)
C17H13BrClF2IN2O2

>  <MolWeight> (3,446)
557.5555964

>  <Cat> (3,446)
S0739

>  <Name> (3,446)
PD184161

>  <Target> (3,446)
MEK

>  <Form> (3,446)
free base

>  <CAS> (3,446)
212631-67-9

>  <URL> (3,446)
http://www.selleckchem.com/products/pd184161.html

$$$$

csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,447)
6428

>  <Formula> (3,447)
C16H11ClF3N3O2S

>  <MolWeight> (3,447)
401.7906496

>  <Cat> (3,447)
S0762

>  <Name> (3,447)
SC 236

>  <Synonyms> (3,447)
N/A

>  <Target> (3,447)
COX

>  <Form> (3,447)
free base

>  <CAS> (3,447)
170569-86-5

>  <URL> (3,447)
http://www.selleckchem.com/products/sc-236.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,448)
6429

>  <Formula> (3,448)
C16H14N2O2

>  <MolWeight> (3,448)
266.29456

>  <Cat> (3,448)
S0763

>  <Name> (3,448)
Tyrphostin AG1433

>  <Synonyms> (3,448)
SU1433, AG1433

>  <Target> (3,448)
PDGFR,VEGFR

>  <Form> (3,448)
free base

>  <CAS> (3,448)
168835-90-3

>  <URL> (3,448)
http://www.selleckchem.com/products/tyrphostin-ag1433.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,449)
6430

>  <Formula> (3,449)
C18H25NO3S

>  <MolWeight> (3,449)
335.461

>  <Cat> (3,449)
S0767

>  <Name> (3,449)
NL-1

>  <Synonyms> (3,449)
N/A

>  <Target> (3,449)
Mitochondrial Metabolism

>  <Form> (3,449)
free base

>  <CAS> (3,449)
188532-26-5

>  <URL> (3,449)
http://www.selleckchem.com/products/nl-1.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,450)
6431

>  <Formula> (3,450)
C11H8N2S

>  <MolWeight> (3,450)
200.25962

>  <Cat> (3,450)
S0770

>  <Name> (3,450)
Camalexin

>  <Synonyms> (3,450)
N/A

>  <Target> (3,450)
Fungal,ROS

>  <Form> (3,450)
free base

>  <CAS> (3,450)
135531-86-1

>  <URL> (3,450)
http://www.selleckchem.com/products/camalexin.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,451)
6439

>  <Formula> (3,451)
C17H20N4O2

>  <MolWeight> (3,451)
312.3663

>  <Cat> (3,451)
S0888

>  <Name> (3,451)
Rsva 405

>  <Synonyms> (3,451)
N/A

>  <Target> (3,451)
AMPK

>  <Form> (3,451)
free base

>  <CAS> (3,451)
140405-36-3

>  <URL> (3,451)
http://www.selleckchem.com/products/rsva-405.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,452)
6443

>  <Formula> (3,452)
C22H16N2O

>  <MolWeight> (3,452)
324.37524

>  <Cat> (3,452)
S0901

>  <Name> (3,452)
SP141

>  <Synonyms> (3,452)
N/A

>  <Target> (3,452)
MDM2/MDMX

>  <Form> (3,452)
free base

>  <CAS> (3,452)
1253491-42-7

>  <URL> (3,452)
http://www.selleckchem.com/products/sp141.html

$$$$

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M  END
>  <Mol_ID> (3,453)
6444

>  <Formula> (3,453)
C21H22O9

>  <MolWeight> (3,453)
418.39398

>  <Cat> (3,453)
S0936

>  <Name> (3,453)
Aloin B

>  <Synonyms> (3,453)
Isobarbaloin

>  <Target> (3,453)
Antiviral

>  <Form> (3,453)
free base

>  <CAS> (3,453)
28371-16-6

>  <URL> (3,453)
http://www.selleckchem.com/products/aloin-b.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,454)
6447

>  <Formula> (3,454)
C27H34F3N7O3

>  <MolWeight> (3,454)
561.5991696

>  <Cat> (3,454)
S1239

>  <Name> (3,454)
TAK-960

>  <Target> (3,454)
PLK

>  <Form> (3,454)
free base

>  <CAS> (3,454)
1137868-52-0

>  <URL> (3,454)
http://www.selleckchem.com/products/tak-960.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,455)
6457

>  <Formula> (3,455)
C16H16ClNO3

>  <MolWeight> (3,455)
305.75614

>  <Cat> (3,455)
S2089

>  <Name> (3,455)
Fenoldopam

>  <Synonyms> (3,455)
SKF 82526

>  <Target> (3,455)
Dopamine Receptor

>  <Form> (3,455)
free base

>  <CAS> (3,455)
67227-56-9

>  <URL> (3,455)
http://www.selleckchem.com/products/fenoldopam-corlopam.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,456)
6458

>  <Formula> (3,456)
C11H11F3N2O4

>  <MolWeight> (3,456)
292.2112496

>  <Cat> (3,456)
S2174

>  <Name> (3,456)
Hydroxyflutamide (Hydroxyniphtholide)

>  <Synonyms> (3,456)
Hydroxy-flutamide, SCH-16423

>  <Target> (3,456)
Adrenergic Receptor

>  <Form> (3,456)
free base

>  <CAS> (3,456)
52806-53-8

>  <URL> (3,456)
http://www.selleckchem.com/products/hydroxyflutamide-sch-16423-hydroxyniphtholide.html

$$$$

csChFnd80/02212513432D

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6459

>  <Formula> (3,457)
C22H18F3N3O4S

>  <MolWeight> (3,457)
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>  <Cat> (3,457)
S2880

>  <Name> (3,457)
GW843682X

>  <Target> (3,457)
PLK

>  <Form> (3,457)
free base

>  <CAS> (3,457)
660868-91-7

>  <URL> (3,457)
http://www.selleckchem.com/products/gw-843682x.html

$$$$

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   27.9744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2750    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0626    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8502    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   19.2895    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.2895    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
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 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,458)
6460

>  <Formula> (3,458)
C23H34Cl2N2O2

>  <MolWeight> (3,458)
441.43426

>  <Cat> (3,458)
S2917

>  <Name> (3,458)
Cutamesine Dihydrochloride

>  <Synonyms> (3,458)
SA4503 dihydrochloride, AGY94806 dihydrochloride

>  <Target> (3,458)
Sigma Receptor

>  <Form> (3,458)
Dihydrochloride

>  <CAS> (3,458)
165377-44-6

>  <URL> (3,458)
http://www.selleckchem.com/products/sa-4503.html

$$$$

csChFnd80/02212513432D

 22 23  0  0  0  0  0  0  0  0999 V2000
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 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
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 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 17 20  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,459)
6466

>  <Formula> (3,459)
C17H18ClN3O

>  <MolWeight> (3,459)
315.79732

>  <Cat> (3,459)
S3374

>  <Name> (3,459)
Verubulin hydrochloride

>  <Synonyms> (3,459)
MPC 6827 hydrochloride

>  <Target> (3,459)
Microtubule Associated

>  <Form> (3,459)
hydrochloride

>  <CAS> (3,459)
917369-31-4

>  <URL> (3,459)
http://www.selleckchem.com/products/verubulin-hydrochloride.html

$$$$

csChFnd80/02212513432D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.0291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.9291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.1291    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8035   12.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1254   14.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
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 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
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 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,460)
6473

>  <Formula> (3,460)
C27H23ClN2O5

>  <MolWeight> (3,460)
490.93492

>  <Cat> (3,460)
S3534

>  <Name> (3,460)
AM966

>  <Synonyms> (3,460)
N/A

>  <Target> (3,460)
LPA Receptor

>  <Form> (3,460)
free base

>  <CAS> (3,460)
1228690-19-4

>  <URL> (3,460)
http://www.selleckchem.com/products/am966.html

$$$$

csChFnd80/02212513432D

 35 38  0  0  0  0  0  0  0  0999 V2000
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A   35
(E)
M  END
>  <Mol_ID> (3,461)
6478

>  <Formula> (3,461)
C28H27N3O3R

>  <MolWeight> (3,461)
453.53228

>  <Cat> (3,461)
S3552

>  <Name> (3,461)
SIS3

>  <Synonyms> (3,461)
N/A

>  <Target> (3,461)
TGF-beta/Smad

>  <Form> (3,461)
free base

>  <CAS> (3,461)
1009104-85-1

>  <URL> (3,461)
http://www.selleckchem.com/products/sis3.html

$$$$

csChFnd80/02212513432D

 26 28  0  0  0  0  0  0  0  0999 V2000
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FAAH

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free base

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1357160-72-5

>  <URL> (3,462)
http://www.selleckchem.com/products/urb937.html

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csChFnd80/02212513432D

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6485

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C18H19NO3

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297.34836

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S5893

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Poloxin

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N/A

>  <Target> (3,463)
PLK

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free base

>  <CAS> (3,463)
321688-88-4

>  <URL> (3,463)
http://www.selleckchem.com/products/poloxin.html

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csChFnd80/02212513432D

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>  <Mol_ID> (3,464)
6488

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C15H16N2O5S

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336.36294

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S6004

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CCI-007

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N/A

>  <Target> (3,464)
Bcl-2

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free base

>  <CAS> (3,464)
939228-52-1

>  <URL> (3,464)
http://www.selleckchem.com/products/cci-007.html

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C22H28N4O6

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Thalidomide-NH-C4-NH-Boc

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N/A

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Epigenetic Reader Domain

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free base

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2093388-52-2

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free base

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1522415-97-9

>  <URL> (3,466)
http://www.selleckchem.com/products/tj191.html

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FLT3,JAK

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free base

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937270-47-8

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free base

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854847-61-3

>  <URL> (3,468)
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6502

>  <Formula> (3,469)
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S7478

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AF38469

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free base

>  <CAS> (3,469)
1531634-31-7

>  <URL> (3,469)
http://www.selleckchem.com/products/af38469.html

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>  <Formula> (3,470)
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FGFR

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1637735-84-2

>  <URL> (3,470)
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M  END
>  <Mol_ID> (3,471)
6506

>  <Formula> (3,471)
C19H23N9O2

>  <MolWeight> (3,471)
409.44502

>  <Cat> (3,471)
E0338

>  <Name> (3,471)
AKI603

>  <Target> (3,471)
Aurora Kinase

>  <Form> (3,471)
free base

>  <CAS> (3,471)
1432515-73-5

>  <URL> (3,471)
http://www.selleckchem.com/products/aki603.html

$$$$

csChFnd80/02212513432D

 30 29  0  0  0  0  0  0  0  0999 V2000
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A   30
.
M  END
>  <Mol_ID> (3,472)
6514

>  <Formula> (3,472)
C23H29NO5R

>  <MolWeight> (3,472)
399.48006

>  <Cat> (3,472)
E0376

>  <Name> (3,472)
DPPE fumarate

>  <Synonyms> (3,472)
Tesmilifene fumarate

>  <Target> (3,472)
Others

>  <Form> (3,472)
fumarate

>  <CAS> (3,472)
1185241-83-1

>  <URL> (3,472)
http://www.selleckchem.com/products/dppe-fumarate.html

$$$$

csChFnd80/02212513432D

 26 29  0  0  0  0  0  0  0  0999 V2000
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 10  4  2  0  0  0  0
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M  END
>  <Mol_ID> (3,473)
6516

>  <Formula> (3,473)
C21H18O5

>  <MolWeight> (3,473)
350.36462

>  <Cat> (3,473)
E0378

>  <Name> (3,473)
PAP-1

>  <Synonyms> (3,473)
5-(4-Phenoxybutoxy)psoralen

>  <Target> (3,473)
Potassium Channel

>  <Form> (3,473)
free base

>  <CAS> (3,473)
870653-45-5

>  <URL> (3,473)
http://www.selleckchem.com/products/pap-1.html

$$$$

csChFnd80/02212513432D

 20 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,474)
6518

>  <Formula> (3,474)
C17H13BrN2

>  <MolWeight> (3,474)
325.20252

>  <Cat> (3,474)
E0380

>  <Name> (3,474)
Hepln-13

>  <Target> (3,474)
Serine/threonin kinase

>  <Form> (3,474)
free base

>  <CAS> (3,474)
64369-13-7

>  <URL> (3,474)
http://www.selleckchem.com/products/hepln-13.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,475)
6522

>  <Formula> (3,475)
C19H21BO7

>  <MolWeight> (3,475)
372.17684

>  <Cat> (3,475)
E0394

>  <Name> (3,475)
YK 3-237

>  <Synonyms> (3,475)
N/A

>  <Target> (3,475)
p53,Sirtuin

>  <Form> (3,475)
free base

>  <CAS> (3,475)
1215281-19-8

>  <URL> (3,475)
http://www.selleckchem.com/products/yk-3-237.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,476)
6523

>  <Formula> (3,476)
C22H21ClN2O4S

>  <MolWeight> (3,476)
444.93114

>  <Cat> (3,476)
E0395

>  <Name> (3,476)
Vercirnon

>  <Synonyms> (3,476)
GSK-1605786, CCX-282, Traficet-EN

>  <Target> (3,476)
CCR

>  <Form> (3,476)
free base

>  <CAS> (3,476)
698394-73-9

>  <URL> (3,476)
http://www.selleckchem.com/products/vercirnon.html

$$$$

csChFnd80/02212513432D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,477)
6524

>  <Formula> (3,477)
C20H18ClNO2S

>  <MolWeight> (3,477)
371.88042

>  <Cat> (3,477)
E0400

>  <Name> (3,477)
AS1949490

>  <Synonyms> (3,477)
N/A

>  <Target> (3,477)
SHIP

>  <Form> (3,477)
free base

>  <CAS> (3,477)
1203680-76-5

>  <URL> (3,477)
http://www.selleckchem.com/products/as1949490.html

$$$$

csChFnd80/02212513432D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,478)
6525

>  <Formula> (3,478)
C15H13N3O4S

>  <MolWeight> (3,478)
331.34642

>  <Cat> (3,478)
E0401

>  <Name> (3,478)
BI6015

>  <Target> (3,478)
Others

>  <Form> (3,478)
free base

>  <CAS> (3,478)
93987-29-2

>  <URL> (3,478)
http://www.selleckchem.com/products/bi6015.html

$$$$

csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,479)
6535

>  <Formula> (3,479)
C15H10O7

>  <MolWeight> (3,479)
302.2357

>  <Cat> (3,479)
E0459

>  <Name> (3,479)
Robinetin

>  <Synonyms> (3,479)
3,3',4',5',7-Pentahydroxyflavone

>  <Target> (3,479)
DNA/RNA Synthesis,Integrase

>  <Form> (3,479)
free base

>  <CAS> (3,479)
490-31-3

>  <URL> (3,479)
http://www.selleckchem.com/products/robinetin.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,480)
6537

>  <Formula> (3,480)
C25H26O3

>  <MolWeight> (3,480)
374.47214

>  <Cat> (3,480)
E0466

>  <Name> (3,480)
Adarotene

>  <Synonyms> (3,480)
ST1926

>  <Target> (3,480)
Others

>  <Form> (3,480)
free base

>  <CAS> (3,480)
496868-77-0

>  <URL> (3,480)
http://www.selleckchem.com/products/adarotene.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,481)
6538

>  <Formula> (3,481)
C15H12FNO2S

>  <MolWeight> (3,481)
289.3246832

>  <Cat> (3,481)
E0469

>  <Name> (3,481)
GW 610

>  <Synonyms> (3,481)
NSC 721648

>  <Target> (3,481)
Others

>  <Form> (3,481)
free base

>  <CAS> (3,481)
872726-44-8

>  <URL> (3,481)
http://www.selleckchem.com/products/gw-610.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,482)
6542

>  <Formula> (3,482)
C16H10BrN3O2

>  <MolWeight> (3,482)
356.1735

>  <Cat> (3,482)
E0474

>  <Name> (3,482)
7BIO

>  <Synonyms> (3,482)
7-bromoindirubin-3-oxime

>  <Target> (3,482)
CDK,GSK-3

>  <Form> (3,482)
free base

>  <CAS> (3,482)
916440-85-2

>  <URL> (3,482)
http://www.selleckchem.com/products/7bio.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,483)
6544

>  <Formula> (3,483)
C31H29N3O5S

>  <MolWeight> (3,483)
555.64406

>  <Cat> (3,483)
E0480

>  <Name> (3,483)
MRT-81

>  <Target> (3,483)
Hedgehog/Smoothened

>  <Form> (3,483)
free base

>  <CAS> (3,483)
1263132-08-6

>  <URL> (3,483)
http://www.selleckchem.com/products/mrt-81.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,484)
6546

>  <Formula> (3,484)
C31H23Cl7N2O

>  <MolWeight> (3,484)
687.69812

>  <Cat> (3,484)
E0483

>  <Name> (3,484)
Calmidazolium chloride

>  <Synonyms> (3,484)
R 24571

>  <Target> (3,484)
ATPase,PDE

>  <Form> (3,484)
Chloride

>  <CAS> (3,484)
57265-65-3

>  <URL> (3,484)
http://www.selleckchem.com/products/calmidazolium-chloride.html

$$$$

csChFnd80/02212513432D

 34 38  0  0  0  0  0  0  0  0999 V2000
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free base

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864289-85-0

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http://www.selleckchem.com/products/c-021.html

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>  <Cat> (3,486)
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free base

>  <CAS> (3,486)
1454885-45-0

>  <URL> (3,486)
http://www.selleckchem.com/products/sp-8356.html

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189954-96-9

>  <URL> (3,487)
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>  <CAS> (3,488)
289656-45-7

>  <URL> (3,488)
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 25 32  1  1  0  0  0
 26 30  2  0  0  0  0
 27 28  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,489)
6556

>  <Formula> (3,489)
C19H28N4O6S2

>  <MolWeight> (3,489)
472.57882

>  <Cat> (3,489)
E0515

>  <Name> (3,489)
Cefatrizine

>  <Target> (3,489)
Bacterial

>  <Form> (3,489)
free base

>  <CAS> (3,489)
51627-14-6

>  <URL> (3,489)
http://www.selleckchem.com/products/cefatrizine.html

$$$$

csChFnd80/02212513432D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 12  7  1  6  0  0  0
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 11 14  1  0  0  0  0
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 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  6  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  1  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  6  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
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 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,490)
6558

>  <Formula> (3,490)
C23H31NO3

>  <MolWeight> (3,490)
369.49714

>  <Cat> (3,490)
E0527

>  <Name> (3,490)
Norgestimate

>  <Target> (3,490)
Estrogen/progestogen Receptor

>  <Form> (3,490)
free base

>  <CAS> (3,490)
35189-28-7

>  <URL> (3,490)
http://www.selleckchem.com/products/norgestimate.html

$$$$

csChFnd80/02212513432D

 28 29  0  0  0  0  0  0  0  0999 V2000
    8.4873    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  2  7  2  0  0  0  0
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  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
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 12 15  1  0  0  0  0
  6 10  1  0  0  0  0
 17 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  3 16  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 22 24  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,491)
6559

>  <Formula> (3,491)
C17H20F6N2O3

>  <MolWeight> (3,491)
414.3427192

>  <Cat> (3,491)
E0528

>  <Name> (3,491)
Flecainide

>  <Target> (3,491)
Others

>  <Form> (3,491)
free base

>  <CAS> (3,491)
54143-55-4

>  <URL> (3,491)
http://www.selleckchem.com/products/flecainide.html

$$$$

csChFnd80/02212513432D

 38 41  0  0  0  0  0  0  0  0999 V2000
    8.6894    4.7231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10 15  1  0  0  0  0
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 18 38  1  6  0  0  0
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 24 28  1  0  0  0  0
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 28 32  2  0  0  0  0
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 32 34  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (3,492)
6561

>  <Formula> (3,492)
C27H36O8

>  <MolWeight> (3,492)
488.56994

>  <Cat> (3,492)
E0530

>  <Name> (3,492)
Prednicarbate

>  <Synonyms> (3,492)
Dermatop

>  <Target> (3,492)
Others

>  <Form> (3,492)
free base

>  <CAS> (3,492)
73771-04-7

>  <URL> (3,492)
http://www.selleckchem.com/products/prednicarbate.html

$$$$

csChFnd80/02212513432D

 22 23  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (3,493)
6562

>  <Formula> (3,493)
C18H20O4

>  <MolWeight> (3,493)
300.349

>  <Cat> (3,493)
E0531

>  <Name> (3,493)
TMS

>  <Synonyms> (3,493)
(E)-2,3',4,5'-tetramethoxystilbene

>  <Target> (3,493)
P450 (e.g. CYP17)

>  <Form> (3,493)
free base

>  <CAS> (3,493)
24144-92-1

>  <URL> (3,493)
http://www.selleckchem.com/products/tms.html

$$$$

csChFnd80/02212513432D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  1  2  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (3,494)
6568

>  <Formula> (3,494)
C2H6O3S

>  <MolWeight> (3,494)
110.13224

>  <Cat> (3,494)
E0609

>  <Name> (3,494)
Methyl methanesulfonate

>  <Synonyms> (3,494)
MMS

>  <Target> (3,494)
DNA alkylator

>  <Form> (3,494)
free base

>  <CAS> (3,494)
66-27-3

>  <URL> (3,494)
http://www.selleckchem.com/products/methyl-methanesulfonate.html

$$$$

csChFnd80/02212513432D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,495)
6577

>  <Formula> (3,495)
C10H16

>  <MolWeight> (3,495)
136.23404

>  <Cat> (3,495)
E0650

>  <Name> (3,495)
¦Ã-Terpinene

>  <Synonyms> (3,495)
¦Ã-TPN

>  <Target> (3,495)
Antioxidant

>  <Form> (3,495)
free base

>  <CAS> (3,495)
99-85-4

>  <URL> (3,495)
http://www.selleckchem.com/products/gamma-terpinen.html

$$$$

csChFnd80/02212513432D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    6.3744    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
A   15
(E)
M  END
>  <Mol_ID> (3,496)
6579

>  <Formula> (3,496)
C10H10O4R

>  <MolWeight> (3,496)
194.184

>  <Cat> (3,496)
E0653

>  <Name> (3,496)
Trans-ferulic acid

>  <Target> (3,496)
AMPK

>  <Form> (3,496)
free base

>  <CAS> (3,496)
537-98-4

>  <URL> (3,496)
http://www.selleckchem.com/products/trans-ferulic-acid.html

$$$$

csChFnd80/02212513432D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.8885    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3666    0.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8885    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,497)
6580

>  <Formula> (3,497)
C10H8O2

>  <MolWeight> (3,497)
160.16932

>  <Cat> (3,497)
E0656

>  <Name> (3,497)
7-Methylcoumarin

>  <Target> (3,497)
Antibiotics

>  <Form> (3,497)
free base

>  <CAS> (3,497)
2445-83-2

>  <URL> (3,497)
http://www.selleckchem.com/products/7-methylcoumarin.html

$$$$

csChFnd80/02212513432D

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.2745    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6993    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6993    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7397    4.4366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1702    5.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7780    5.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8412    6.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2739    7.9409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1091    4.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9783    2.9304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3543    5.0227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 20 21  1  0  0  0  0
 19 20  1  1  0  0  0
 18 22  1  6  0  0  0
 17 23  1  1  0  0  0
 16 24  1  6  0  0  0
 15 13  1  1  0  0  0
  1 13  1  1  0  0  0
 25 26  1  0  0  0  0
  9 25  1  0  0  0  0
  7 27  1  6  0  0  0
  3 28  1  1  0  0  0
  2 29  1  1  0  0  0
M  END
>  <Mol_ID> (3,498)
6581

>  <Formula> (3,498)
C16H22O11

>  <MolWeight> (3,498)
390.33928

>  <Cat> (3,498)
E0671

>  <Name> (3,498)
Deacetylasperulosidic acid

>  <Target> (3,498)
Antioxidant,SOD

>  <Form> (3,498)
free base

>  <CAS> (3,498)
14259-55-3

>  <URL> (3,498)
http://www.selleckchem.com/products/deacetylasperulosidic-acid.html

$$$$

csChFnd80/02212513432D

 32 34  0  0  0  0  0  0  0  0999 V2000
    9.0810   13.2964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    1.5875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7511    7.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9484   14.1194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2136   12.4735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033    5.0228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895    8.7660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9685    5.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    4.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3001    4.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3588    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    5.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124    9.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2581   12.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429   11.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0047    9.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8658   12.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8276   10.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9039   14.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 27  1  0  0  0  0
  1 32  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 20  1  0  0  0  0
  6 19  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 19  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  2  0  0  0  0
 16 20  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 24 26  2  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (3,499)
6582

>  <Formula> (3,499)
C22H21F3N2O4S

>  <MolWeight> (3,499)
466.4733496

>  <Cat> (3,499)
E0704

>  <Name> (3,499)
Esaxerenone (CS-3150)

>  <Target> (3,499)
Mineralocorticoid Receptor

>  <Form> (3,499)
free base

>  <CAS> (3,499)
1632006-28-0

>  <URL> (3,499)
http://www.selleckchem.com/products/esaxerenone.html

$$$$

csChFnd80/02212513432D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.4209    6.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6464    6.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9780    6.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0184    7.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2691    5.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    7.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9627    7.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3050    8.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6061    6.0326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6061    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  2  3  1  0  0  0  0
 12  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
 12  6  1  1  0  0  0
  9 22  1  0  0  0  0
 10 27  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  6  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  1  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  6  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,500)
6584

>  <Formula> (3,500)
C23H30O4

>  <MolWeight> (3,500)
370.4819

>  <Cat> (3,500)
E0707

>  <Name> (3,500)
Nomegestrol Acetate

>  <Target> (3,500)
Estrogen/progestogen Receptor

>  <Form> (3,500)
free base

>  <CAS> (3,500)
58652-20-3

>  <URL> (3,500)
http://www.selleckchem.com/products/nomegestrol-acetate.html

$$$$

csChFnd80/02212513432D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,501)
6588

>  <Formula> (3,501)
C6H4O4

>  <MolWeight> (3,501)
140.09356

>  <Cat> (3,501)
E0749

>  <Name> (3,501)
Coumalic acid

>  <Target> (3,501)
Anti-infection

>  <Form> (3,501)
free base

>  <CAS> (3,501)
500-05-0

>  <URL> (3,501)
http://www.selleckchem.com/products/coumalic-acid.html

$$$$

csChFnd80/02212513432D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  2  0  0  0  0
M  END
>  <Mol_ID> (3,502)
6589

>  <Formula> (3,502)
C4H6N2O2

>  <MolWeight> (3,502)
114.10264

>  <Cat> (3,502)
E0750

>  <Name> (3,502)
Dihydrouracil

>  <Synonyms> (3,502)
5,6-Dihydrouracil

>  <Target> (3,502)
Others

>  <Form> (3,502)
free base

>  <CAS> (3,502)
504-07-4

>  <URL> (3,502)
http://www.selleckchem.com/products/dihydrouracil.html

$$$$

csChFnd80/02212513432D

 38 43  0  0  0  0  0  0  0  0999 V2000
    8.3831    3.4058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1759    7.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0677    1.3474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2800   11.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3964   10.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514   12.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1672    5.3968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.9514    4.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  1  0  0  0  0
  2 17  2  0  0  0  0
 22  3  1  1  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5 33  1  0  0  0  0
  7 35  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  6  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  6  0  0  0
 12 16  2  0  0  0  0
 20 12  1  6  0  0  0
 13 17  1  1  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  6  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 17  1  1  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,503)
6591

>  <Formula> (3,503)
C25H22O10

>  <MolWeight> (3,503)
482.43618

>  <Cat> (3,503)
E0758

>  <Name> (3,503)
Silydianin

>  <Synonyms> (3,503)
N/A

>  <Target> (3,503)
phosphatase

>  <Form> (3,503)
free base

>  <CAS> (3,503)
29782-68-1

>  <URL> (3,503)
http://www.selleckchem.com/products/silydianin.html

$$$$

csChFnd80/02212513432D

 32 36  0  0  0  0  0  0  0  0999 V2000
    7.0197    5.1367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3896    4.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0294    3.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4599    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1064    1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9793    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7668    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5543    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5543    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7668    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0578    6.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502    6.4157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.2229    4.6327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
  8  7  1  0  0  0  0
 13 12  1  1  0  0  0
 12  8  1  0  0  0  0
 13  1  1  0  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16 17  2  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  6  0  0  0
 13 19  1  0  0  0  0
 15 25  1  1  0  0  0
 26 27  1  0  0  0  0
 11 26  1  1  0  0  0
  6 28  1  1  0  0  0
 10 29  1  6  0  0  0
  9 30  1  6  0  0  0
  8 31  1  1  0  0  0
  7 32  1  1  0  0  0
M  END
>  <Mol_ID> (3,504)
6592

>  <Formula> (3,504)
C22H33NO4

>  <MolWeight> (3,504)
375.50172

>  <Cat> (3,504)
E0760

>  <Name> (3,504)
Neotuberostemonine

>  <Synonyms> (3,504)
NTS

>  <Target> (3,504)
Immunology & Inflammation related

>  <Form> (3,504)
free base

>  <CAS> (3,504)
143120-46-1

>  <URL> (3,504)
http://www.selleckchem.com/products/neotuberostemonine.html

$$$$

csChFnd80/02212513432D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9783    2.6695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9150    1.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3074    1.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2690    3.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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941521-45-5

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380623-76-7

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N-Desmethyltamoxifen

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Glucosylceramide Synthase,PKC

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free base

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31750-48-8

>  <URL> (3,507)
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free base

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162054-19-5

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6975-75-3

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A   42
.
M  END
>  <Mol_ID> (3,515)
6618

>  <Formula> (3,515)
C29H34N6O4RS2

>  <MolWeight> (3,515)
594.74806

>  <Cat> (3,515)
E0814

>  <Name> (3,515)
Masitinib mesylate

>  <Synonyms> (3,515)
AB-1010 mesylate

>  <Target> (3,515)
c-Kit,FAK,FGFR,PDGFR,Src

>  <Form> (3,515)
Mesylate

>  <CAS> (3,515)
1048007-93-7

>  <URL> (3,515)
https://www.selleckchem.com/products/masitinib-mesylate.html

$$$$

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M  END
>  <Mol_ID> (3,516)
6622

>  <Formula> (3,516)
C24H18ClFN4O2

>  <MolWeight> (3,516)
448.8767232

>  <Cat> (3,516)
E0822

>  <Name> (3,516)
AST-1306

>  <Synonyms> (3,516)
Allitinib

>  <Target> (3,516)
EGFR

>  <Form> (3,516)
free base

>  <CAS> (3,516)
897383-62-9

>  <URL> (3,516)
http://www.selleckchem.com/products/ast-1306.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,517)
6624

>  <Formula> (3,517)
C16H15N3O4

>  <MolWeight> (3,517)
313.308

>  <Cat> (3,517)
E0828

>  <Name> (3,517)
Mitonafide

>  <Target> (3,517)
Bacterial

>  <Form> (3,517)
free base

>  <CAS> (3,517)
54824-17-8

>  <URL> (3,517)
http://www.selleckchem.com/products/mitonafide.html

$$$$

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>  <Mol_ID> (3,518)
6626

>  <Formula> (3,518)
C20H24F2N8O3

>  <MolWeight> (3,518)
462.4531664

>  <Cat> (3,518)
E0832

>  <Name> (3,518)
Compound 10w

>  <Target> (3,518)
Others

>  <Form> (3,518)
free base

>  <CAS> (3,518)
1336890-05-1

>  <URL> (3,518)
http://www.selleckchem.com/products/compound-10w.html

$$$$

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>  <Formula> (3,519)
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>  <MolWeight> (3,519)
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IMD-0560

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I¦ÊB/IKK

>  <Form> (3,519)
free base

>  <CAS> (3,519)
439144-66-8

>  <URL> (3,519)
http://www.selleckchem.com/products/imd-0560.html

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>  <Mol_ID> (3,520)
6637

>  <Formula> (3,520)
C15H12N2O3

>  <MolWeight> (3,520)
268.26738

>  <Cat> (3,520)
E0945

>  <Name> (3,520)
BIA

>  <Synonyms> (3,520)
TMBIM6 antagonist BIA

>  <Target> (3,520)
Akt,Calcium Channel

>  <Form> (3,520)
free base

>  <CAS> (3,520)
134271-74-2

>  <URL> (3,520)
http://www.selleckchem.com/products/bia.html

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csChFnd80/02212513432D

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>  <Mol_ID> (3,521)
6641

>  <Formula> (3,521)
C19H33NO3

>  <MolWeight> (3,521)
323.47022

>  <Cat> (3,521)
E0956

>  <Name> (3,521)
MP07-66

>  <Target> (3,521)
phosphatase

>  <Form> (3,521)
free base

>  <CAS> (3,521)
1938056-90-6

>  <URL> (3,521)
http://www.selleckchem.com/products/mp07-66.html

$$$$

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6645

>  <Formula> (3,522)
C32H47N5O6S

>  <MolWeight> (3,522)
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>  <Cat> (3,522)
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>  <Name> (3,522)
Upamostat (WX-671)

>  <Synonyms> (3,522)
WX-671

>  <Target> (3,522)
Serine Protease

>  <Form> (3,522)
free base

>  <CAS> (3,522)
590368-25-5

>  <URL> (3,522)
http://www.selleckchem.com/products/upamostat-wx-671.html

$$$$

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>  <Formula> (3,523)
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>  <MolWeight> (3,523)
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>  <Cat> (3,523)
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>  <Name> (3,523)
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>  <Target> (3,523)
LATS

>  <Form> (3,523)
free base

>  <CAS> (3,523)
1424635-83-5

>  <URL> (3,523)
http://www.selleckchem.com/products/turi.html

$$$$

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 16 18  1  0  0  0  0
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 30 31  1  0  0  0  0
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 30 35  1  0  0  0  0
 36 37  2  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (3,524)
6653

>  <Formula> (3,524)
C35H41ClN6O4

>  <MolWeight> (3,524)
645.19084

>  <Cat> (3,524)
E1063

>  <Name> (3,524)
Piperazine Erastin

>  <Target> (3,524)
Ferroptosis

>  <Form> (3,524)
free base

>  <CAS> (3,524)
1538593-71-3

>  <URL> (3,524)
http://www.selleckchem.com/products/piperazine-erastin.html

$$$$

csChFnd80/02212513432D

 26 29  0  0  0  0  0  0  0  0999 V2000
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 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 16 10  1  0  0  0  0
 11 17  2  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
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M  END
>  <Mol_ID> (3,525)
6655

>  <Formula> (3,525)
C19H20ClN5O

>  <MolWeight> (3,525)
369.848

>  <Cat> (3,525)
E1065

>  <Name> (3,525)
SBP-3264

>  <Target> (3,525)
Serine/threonin kinase

>  <Form> (3,525)
free base

>  <URL> (3,525)
http://www.selleckchem.com/products/sbp-3264.html

$$$$

csChFnd80/02212513432D

 19 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,526)
6658

>  <Formula> (3,526)
C17H38BrN

>  <MolWeight> (3,526)
336.39432

>  <Cat> (3,526)
E1081

>  <Name> (3,526)
MiTMAB

>  <Synonyms> (3,526)
N/A

>  <Target> (3,526)
Dynamin

>  <Form> (3,526)
free base

>  <CAS> (3,526)
2253617-91-1

>  <URL> (3,526)
http://www.selleckchem.com/products/mitmab.html

$$$$

csChFnd80/02212513432D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
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  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,527)
6659

>  <Formula> (3,527)
C7H10N2

>  <MolWeight> (3,527)
122.1677

>  <Cat> (3,527)
E1087

>  <Name> (3,527)
5-amino-2,4-dimethylpyridine?(5A-DMP)

>  <Synonyms> (3,527)
N/A

>  <Target> (3,527)
E3 Ligase

>  <Form> (3,527)
free base

>  <CAS> (3,527)
1193-71-1

>  <URL> (3,527)
http://www.selleckchem.com/products/5-amino-2-4-dimethylpyridine-5a-dmp.html

$$$$

csChFnd80/02212513432D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,528)
6661

>  <Formula> (3,528)
C22H21N3O3

>  <MolWeight> (3,528)
375.42044

>  <Cat> (3,528)
E1095

>  <Name> (3,528)
ODM-207

>  <Target> (3,528)
Epigenetic Reader Domain

>  <Form> (3,528)
free base

>  <CAS> (3,528)
1801503-93-4

>  <URL> (3,528)
http://www.selleckchem.com/products/odm-207.html

$$$$

csChFnd80/02212513432D

 23 24  0  0  0  0  0  0  0  0999 V2000
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Histone Acetyltransferase

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451491-47-7

>  <URL> (3,529)
http://www.selleckchem.com/products/ctb.html

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S1P Receptor

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free base

>  <CAS> (3,530)
1309444-75-4

>  <URL> (3,530)
http://www.selleckchem.com/products/k145.html

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csChFnd80/02212513432D

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6666

>  <Formula> (3,531)
C16H16N6

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Haspin Kinase

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free base

>  <CAS> (3,531)
1333377-65-3

>  <URL> (3,531)
http://www.selleckchem.com/products/chr-6494.html

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csChFnd80/02212513432D

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>  <Formula> (3,532)
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>  <URL> (3,532)
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>  <Mol_ID> (3,533)
6669

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C29H28F3NO5S2

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591.6615296

>  <Cat> (3,533)
E1142

>  <Name> (3,533)
GSK2033

>  <Target> (3,533)
Liver X Receptor

>  <Form> (3,533)
free base

>  <CAS> (3,533)
1221277-90-2

>  <URL> (3,533)
http://www.selleckchem.com/products/gsk2033.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,534)
6671

>  <Formula> (3,534)
C21H22BrN5OS

>  <MolWeight> (3,534)
472.40128

>  <Cat> (3,534)
E1146

>  <Name> (3,534)
CHD1Li 6.11

>  <Synonyms> (3,534)
N/A

>  <Target> (3,534)
DNA/RNA Synthesis

>  <Form> (3,534)
free base

>  <CAS> (3,534)
2716890-91-2

>  <URL> (3,534)
http://www.selleckchem.com/products/chd1li-6-11.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,535)
6674

>  <Formula> (3,535)
C15H12ClN3O

>  <MolWeight> (3,535)
285.72828

>  <Cat> (3,535)
E1150

>  <Name> (3,535)
SIRT7 inhibitor 97491

>  <Target> (3,535)
Sirtuin

>  <Form> (3,535)
free base

>  <CAS> (3,535)
1807758-81-1

>  <URL> (3,535)
http://www.selleckchem.com/products/sirt7-inhibitor-97491.html

$$$$

csChFnd80/02212513432D

 25 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,536)
6675

>  <Formula> (3,536)
C17H14Cl2FN3OS

>  <MolWeight> (3,536)
398.2819632

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E1151

>  <Name> (3,536)
JR-AB2-011

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mTOR

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free base

>  <CAS> (3,536)
2411853-34-2

>  <URL> (3,536)
http://www.selleckchem.com/products/jr-ab2-011.html

$$$$

csChFnd80/02212513432D

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>  <Formula> (3,537)
C27H29NO4

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>  <Cat> (3,537)
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AGX51

>  <Target> (3,537)
DNA/RNA Synthesis

>  <Form> (3,537)
free base

>  <CAS> (3,537)
330834-54-3

>  <URL> (3,537)
http://www.selleckchem.com/products/agx51.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,538)
6677

>  <Formula> (3,538)
C17H29NO4

>  <MolWeight> (3,538)
311.41646

>  <Cat> (3,538)
E1153

>  <Name> (3,538)
LMT-28

>  <Target> (3,538)
Interleukins

>  <Form> (3,538)
free base

>  <CAS> (3,538)
1239600-18-0

>  <URL> (3,538)
http://www.selleckchem.com/products/lmt-28.html

$$$$

csChFnd80/02212513432D

 20 20  0  0  0  0  0  0  0  0999 V2000
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,539)
6678

>  <Formula> (3,539)
C15H29NO2S

>  <MolWeight> (3,539)
287.46126

>  <Cat> (3,539)
E1158

>  <Name> (3,539)
CAY10444

>  <Synonyms> (3,539)
BML-241

>  <Target> (3,539)
S1P Receptor

>  <Form> (3,539)
free base

>  <CAS> (3,539)
298186-80-8

>  <URL> (3,539)
http://www.selleckchem.com/products/cay10444.html

$$$$

csChFnd80/02212513432D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.4000    0.0000 Mo  0  6  0  0  0  8  0  0  0  0  0  0
    1.4000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
M  END
>  <Mol_ID> (3,540)
6679

>  <Formula> (3,540)
MoS4-2

>  <MolWeight> (3,540)
224.2

>  <Cat> (3,540)
E1166

>  <Name> (3,540)
tetrathiomolybdate

>  <Target> (3,540)
ATPase

>  <Form> (3,540)
free base

>  <CAS> (3,540)
16330-92-0

>  <URL> (3,540)
http://www.selleckchem.com/products/tetrathiomolybdate.html

$$$$

csChFnd80/02212513432D

 20 22  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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M  END
>  <Mol_ID> (3,541)
6680

>  <Formula> (3,541)
C17H12O3

>  <MolWeight> (3,541)
264.27538

>  <Cat> (3,541)
E1170

>  <Name> (3,541)
R162

>  <Target> (3,541)
Dehydrogenase

>  <Form> (3,541)
free base

>  <CAS> (3,541)
64302-87-0

>  <URL> (3,541)
http://www.selleckchem.com/products/r162.html

$$$$

csChFnd80/02212513432D

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
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6683

>  <Formula> (3,542)
C24H30N6O6S2

>  <MolWeight> (3,542)
562.6616

>  <Cat> (3,542)
E1178

>  <Name> (3,542)
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>  <Target> (3,542)
ATPase

>  <Form> (3,542)
free base

>  <CAS> (3,542)
2671128-05-3

>  <URL> (3,542)
http://www.selleckchem.com/products/fhd-286.html

$$$$

csChFnd80/02212513432D

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>  <Formula> (3,543)
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>  <Cat> (3,543)
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p21

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free base

>  <CAS> (3,543)
1394011-91-6

>  <URL> (3,543)
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M  END
>  <Mol_ID> (3,544)
6690

>  <Formula> (3,544)
C7H10O4

>  <MolWeight> (3,544)
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E1281

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Dimethyl itaconate

>  <Target> (3,544)
NLRP3,Nrf2

>  <Form> (3,544)
free base

>  <CAS> (3,544)
617-52-7

>  <URL> (3,544)
http://www.selleckchem.com/products/dimethyl-itaconate.html

$$$$

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>  <Mol_ID> (3,545)
6691

>  <Formula> (3,545)
C63H83N17O14

>  <MolWeight> (3,545)
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>  <Cat> (3,545)
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>  <Name> (3,545)
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>  <Target> (3,545)
GPR

>  <Form> (3,545)
free base

>  <CAS> (3,545)
374675-21-5

>  <URL> (3,545)
http://www.selleckchem.com/products/kisspeptin-10.html

$$$$

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>  <Formula> (3,546)
C21H22F2N6O2

>  <MolWeight> (3,546)
428.4351864

>  <Cat> (3,546)
E2147

>  <Name> (3,546)
AZD-9574

>  <Synonyms> (3,546)
N/A

>  <Target> (3,546)
PARP

>  <Form> (3,546)
free base

>  <CAS> (3,546)
2756333-39-6

>  <URL> (3,546)
http://www.selleckchem.com/products/azd-9574.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,547)
6699

>  <Formula> (3,547)
C18H20O4

>  <MolWeight> (3,547)
300.349

>  <Cat> (3,547)
E2203

>  <Name> (3,547)
DMU-212

>  <Target> (3,547)
ERK

>  <Form> (3,547)
free base

>  <CAS> (3,547)
134029-62-2

>  <URL> (3,547)
http://www.selleckchem.com/products/dmu-212.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,548)
6703

>  <Formula> (3,548)
C22H30O8

>  <MolWeight> (3,548)
422.4688

>  <Cat> (3,548)
E2354

>  <Name> (3,548)
Valepotriate

>  <Target> (3,548)
Bcl-2,Caspase,Decarboxylase,GABA Receptor

>  <Form> (3,548)
free base

>  <CAS> (3,548)
18296-44-1

>  <URL> (3,548)
http://www.selleckchem.com/products/valepotriate.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,549)
6707

>  <Formula> (3,549)
C27H27BrN2O

>  <MolWeight> (3,549)
475.42008

>  <Cat> (3,549)
E2365

>  <Name> (3,549)
Glutaminase C-IN-1

>  <Target> (3,549)
Glutaminase

>  <Form> (3,549)
free base

>  <CAS> (3,549)
311795-38-7

>  <URL> (3,549)
http://www.selleckchem.com/products/glutaminase-c-in-1.html

$$$$

csChFnd80/02212513432D

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M  CFW   7 B_NG_STER 3
M  END
>  <Mol_ID> (3,550)
6709

>  <Formula> (3,550)
C9H10N6O

>  <MolWeight> (3,550)
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>  <Cat> (3,550)
E2373

>  <Name> (3,550)
CAN508

>  <Target> (3,550)
CDK

>  <Form> (3,550)
free base

>  <CAS> (3,550)
140651-18-9

>  <URL> (3,550)
http://www.selleckchem.com/products/can508.html

$$$$

csChFnd80/02212513432D

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6710

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C16H16ClN3O2S2

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free base

>  <CAS> (3,551)
925069-34-7

>  <URL> (3,551)
http://www.selleckchem.com/products/pi-273.html

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>  <Formula> (3,552)
C18H16N4O2S

>  <MolWeight> (3,552)
352.41024

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E2376

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KY-05009

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MAP4K,Wnt/beta-catenin

>  <Form> (3,552)
free base

>  <CAS> (3,552)
1228280-29-2

>  <URL> (3,552)
http://www.selleckchem.com/products/ky-05009.html

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csChFnd80/02212513432D

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>  <Formula> (3,553)
C24H28N4O4S

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468.56852

>  <Cat> (3,553)
E2388

>  <Name> (3,553)
PKR-IN-2

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PKR

>  <Form> (3,553)
free base

>  <CAS> (3,553)
1628428-01-2

>  <URL> (3,553)
http://www.selleckchem.com/products/pkr-in-2.html

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free base

>  <CAS> (3,554)
627518-40-5

>  <URL> (3,554)
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A   46
.
M  END
>  <Mol_ID> (3,556)
6723

>  <Formula> (3,556)
C31H31N5O6RS3

>  <MolWeight> (3,556)
665.80274

>  <Cat> (3,556)
E2402

>  <Name> (3,556)
T-1101 tosylate

>  <Synonyms> (3,556)
TAI-95 tosylate

>  <Target> (3,556)
Microtubule Associated

>  <Form> (3,556)
tosylate

>  <CAS> (3,556)
2250404-95-4

>  <URL> (3,556)
http://www.selleckchem.com/products/t-1101-tosylate.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,557)
6730

>  <Formula> (3,557)
C27H29NO11

>  <MolWeight> (3,557)
543.51926

>  <Cat> (3,557)
E2516

>  <Name> (3,557)
Doxorubicin

>  <Synonyms> (3,557)
Adriamycin,Hydroxydaunorubicin

>  <Target> (3,557)
Topoisomerase

>  <Form> (3,557)
free base

>  <CAS> (3,557)
23214-92-8

>  <URL> (3,557)
http://www.selleckchem.com/products/doxorubicin.html

$$$$
>  <Mol_ID> (3,558)
6739

>  <Cat> (3,558)
E2548

>  <Name> (3,558)
N-(p-Coumaroyl) Serotonin

>  <Synonyms> (3,558)
p-coumaroylserotonin

>  <Target> (3,558)
PDGFR

>  <Form> (3,558)
free base

>  <CAS> (3,558)
68573-24-0

>  <URL> (3,558)
http://www.selleckchem.com/products/n--p-coumaroyl--serotonin.html

$$$$

csChFnd80/02212513432D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,559)
6741

>  <Formula> (3,559)
C21H25NO5

>  <MolWeight> (3,559)
371.4269

>  <Cat> (3,559)
E2631

>  <Name> (3,559)
Colcemid

>  <Synonyms> (3,559)
Demecolcine

>  <Target> (3,559)
Apoptosis related

>  <Form> (3,559)
free base

>  <CAS> (3,559)
477-30-5

>  <URL> (3,559)
http://www.selleckchem.com/products/colcemid.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,560)
6742

>  <Formula> (3,560)
C11H8N2

>  <MolWeight> (3,560)
168.19462

>  <Cat> (3,560)
E2632

>  <Name> (3,560)
Norharmane

>  <Synonyms> (3,560)
Norharman, ¦Â-Carboline

>  <Target> (3,560)
MAO

>  <Form> (3,560)
free base

>  <CAS> (3,560)
244-63-3

>  <URL> (3,560)
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164658-13-3

>  <URL> (3,562)
http://www.selleckchem.com/products/cgp60474.html

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csChFnd80/02212513432D

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>  <CAS> (3,563)
749234-11-5

>  <URL> (3,563)
http://www.selleckchem.com/products/dmat.html

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csChFnd80/02212513432D

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34576-94-8

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38609-97-1

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    7.2746    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,567)
6762

>  <Formula> (3,567)
C16H13N3O4

>  <MolWeight> (3,567)
311.29212

>  <Cat> (3,567)
E2684

>  <Name> (3,567)
Icilin

>  <Target> (3,567)
TRP Channel

>  <Form> (3,567)
free base

>  <CAS> (3,567)
36945-98-9

>  <URL> (3,567)
http://www.selleckchem.com/products/icilin.html

$$$$

csChFnd80/02212513432D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,568)
6767

>  <Formula> (3,568)
C9H18Cl3O4P

>  <MolWeight> (3,568)
327.569581

>  <Cat> (3,568)
E2697

>  <Name> (3,568)
TCPP

>  <Synonyms> (3,568)
Tris (clorisopropyl)phosphate

>  <Target> (3,568)
Others

>  <Form> (3,568)
free base

>  <CAS> (3,568)
13674-84-5

>  <URL> (3,568)
http://www.selleckchem.com/products/tcpp.html

$$$$

csChFnd80/02212513432D

 26 25  0  0  0  0  0  0  0  0999 V2000
    9.6993    1.4000    0.0000 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3988    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,569)
6769

>  <Formula> (3,569)
C18H39O7P

>  <MolWeight> (3,569)
398.471821

>  <Cat> (3,569)
E2699

>  <Name> (3,569)
Tris(2-butoxyethyl) phosphate

>  <Synonyms> (3,569)
TBEP

>  <Target> (3,569)
Immunology & Inflammation related

>  <Form> (3,569)
free base

>  <CAS> (3,569)
78-51-3

>  <URL> (3,569)
http://www.selleckchem.com/products/tris-2-butoxyethyl-phosphate.html

$$$$

csChFnd80/02212513432D

 22 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.9019    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0580    7.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1366    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5289    3.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0984    4.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3137    2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0984    2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3325    6.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 18  2  0  0  0  0
  6 19  1  0  0  0  0
  8 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,570)
6777

>  <Formula> (3,570)
C16H12O6

>  <MolWeight> (3,570)
300.26288

>  <Cat> (3,570)
E2826

>  <Name> (3,570)
Hematein

>  <Target> (3,570)
Akt,Casein Kinase

>  <Form> (3,570)
free base

>  <CAS> (3,570)
475-25-2

>  <URL> (3,570)
http://www.selleckchem.com/products/hematein.html

$$$$

csChFnd80/02212513432D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (3,571)
6778

>  <Formula> (3,571)
C16H16O5

>  <MolWeight> (3,571)
288.29524

>  <Cat> (3,571)
E2829

>  <Name> (3,571)
Alkannin

>  <Target> (3,571)
PKM

>  <Form> (3,571)
free base

>  <CAS> (3,571)
517-88-4

>  <URL> (3,571)
http://www.selleckchem.com/products/alkannin.html

$$$$

csChFnd80/02212513432D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.0623    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
  6  8  1  0  0  0  0
  3 15  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,572)
6779

>  <Formula> (3,572)
C11H8Cl2N2O

>  <MolWeight> (3,572)
255.10002

>  <Cat> (3,572)
E2832

>  <Name> (3,572)
LCS-1

>  <Target> (3,572)
SOD

>  <Form> (3,572)
free base

>  <CAS> (3,572)
41931-13-9

>  <URL> (3,572)
http://www.selleckchem.com/products/lcs-1.html

$$$$

csChFnd80/02212513432D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,573)
6780

>  <Formula> (3,573)
C6H12O5

>  <MolWeight> (3,573)
164.15648

>  <Cat> (3,573)
E2833

>  <Name> (3,573)
1,5-Anhydro-D-glucitol

>  <Target> (3,573)
Others

>  <Form> (3,573)
free base

>  <CAS> (3,573)
154-58-5

>  <URL> (3,573)
http://www.selleckchem.com/products/1-5-anhydro-d-glucitol.html

$$$$

csChFnd80/02212513432D

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M  END
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6783

>  <Formula> (3,574)
C16H20F3N3O3

>  <MolWeight> (3,574)
359.3435096

>  <Cat> (3,574)
E2847

>  <Name> (3,574)
TPPU

>  <Target> (3,574)
Epoxide Hydrolase

>  <Form> (3,574)
free base

>  <CAS> (3,574)
1222780-33-7

>  <URL> (3,574)
http://www.selleckchem.com/products/tppu.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,575)
6787

>  <Formula> (3,575)
C40H62N12O9

>  <MolWeight> (3,575)
854.99528

>  <Cat> (3,575)
P1107

>  <Name> (3,575)
Alamandine

>  <Target> (3,575)
Ras

>  <Form> (3,575)
free base

>  <CAS> (3,575)
1176306-10-7

>  <URL> (3,575)
http://www.selleckchem.com/products/alamandine.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,576)
6789

>  <Formula> (3,576)
C38H74ClN21O10S2

>  <MolWeight> (3,576)
1084.71186

>  <Cat> (3,576)
P1110

>  <Name> (3,576)
Etelcalcetide?HCl

>  <Synonyms> (3,576)
AMG 416

>  <Target> (3,576)
CaSR

>  <Form> (3,576)
hydrochloride

>  <CAS> (3,576)
1334237-71-6

>  <URL> (3,576)
http://www.selleckchem.com/products/etelcalcetide-hcl.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,577)
6791

>  <Formula> (3,577)
C14H22N4O9

>  <MolWeight> (3,577)
390.34588

>  <Cat> (3,577)
P1116

>  <Name> (3,577)
Epitalon

>  <Synonyms> (3,577)
Epithalon

>  <Target> (3,577)
Telomerase

>  <Form> (3,577)
free base

>  <CAS> (3,577)
307297-39-8

>  <URL> (3,577)
http://www.selleckchem.com/products/epitalon.html

$$$$

csChFnd80/02212513432D

 24 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,578)
6792

>  <Formula> (3,578)
C17H31N3O4

>  <MolWeight> (3,578)
341.44574

>  <Cat> (3,578)
P1134

>  <Name> (3,578)
diprotin A

>  <Synonyms> (3,578)
Ile-Pro-Ile

>  <Target> (3,578)
DPP

>  <Form> (3,578)
Diacetate

>  <CAS> (3,578)
90614-48-5

>  <URL> (3,578)
http://www.selleckchem.com/products/diprotin-a.html

$$$$

csChFnd80/02212513432D

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  8 12  1  1  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  2  0  0  0  0
 21 25  1  6  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  1  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 30 32  1  1  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  1  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
 37 39  1  6  0  0  0
 37 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  6  0  0  0
 41 44  1  0  0  0  0
 41 45  2  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  1  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  2  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  6  0  0  0
 54 60  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  2  0  0  0  0
 58 60  2  0  0  0  0
 59 60  1  0  0  0  0
M  END
>  <Mol_ID> (3,579)
6794

>  <Formula> (3,579)
C35H55N9O16

>  <MolWeight> (3,579)
857.8619

>  <Cat> (3,579)
P1136

>  <Name> (3,579)
HIV Peptide T

>  <Synonyms> (3,579)
Peptide T

>  <Target> (3,579)
gp120/CD4

>  <Form> (3,579)
Diacetate

>  <CAS> (3,579)
106362-33-8

>  <URL> (3,579)
http://www.selleckchem.com/products/hiv-peptide-t.html

$$$$

csChFnd80/02212513432D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768    2.0985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8496    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768    3.4985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    2.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    4.1992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    5.5992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6989    3.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734    6.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    6.2992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    5.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    7.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
 14  8  1  6  0  0  0
  8 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (3,580)
6795

>  <Formula> (3,580)
C16H19N3O5

>  <MolWeight> (3,580)
333.33916

>  <Cat> (3,580)
P1152

>  <Name> (3,580)
Oglufanide

>  <Synonyms> (3,580)
H-Glu-Trp-OH, L-Glutamyl-L-tryptophan

>  <Target> (3,580)
Antiviral,Bacterial,VEGFR

>  <Form> (3,580)
free base

>  <CAS> (3,580)
38101-59-6

>  <URL> (3,580)
http://www.selleckchem.com/products/qglufanide.html

$$$$

csChFnd80/02212513432D

 66 65  0  0  0  0  0  0  0  0999 V2000
   30.3109    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0984    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0984    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0984    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5232    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5232    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6735    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4612    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6735    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6735   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6735    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0362    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8239    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0362    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0362    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0362    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0362    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1864    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1864    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5491    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 19  2  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 20 30  2  0  0  0  0
 32 33  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 31 35  2  0  0  0  0
 37 38  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 36 46  2  0  0  0  0
 48 49  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 47 55  2  0  0  0  0
 58 57  1  1  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 56 66  2  0  0  0  0
 48 56  1  0  0  0  0
 37 47  1  0  0  0  0
 32 36  1  0  0  0  0
 21 31  1  0  0  0  0
 12 20  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,581)
6796

>  <Formula> (3,581)
C38H74N18O10

>  <MolWeight> (3,581)
943.10876

>  <Cat> (3,581)
P1153

>  <Name> (3,581)
PKG inhibitor peptide

>  <Target> (3,581)
PKG

>  <Form> (3,581)
free base

>  <CAS> (3,581)
82801-73-8

>  <URL> (3,581)
http://www.selleckchem.com/products/pkg-inhibitor-peptide.html

$$$$

csChFnd80/02212513432D

 64 66  0  0  0  0  0  0  0  0999 V2000
   19.2485    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2485    5.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0374    3.5019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4631    3.5019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9279    4.3587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5860    2.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6214    4.3587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8654    2.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9279    5.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7681    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1745    2.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6214    5.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7311    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2795    2.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7160    6.4587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1391    6.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8325    6.4587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4105    6.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5035    5.7587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7160    7.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0574    5.7761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2912    6.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5035    8.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2685    6.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0574    4.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0787    5.7587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2912    7.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4831    5.7761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2685    7.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2685    3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8664    6.4587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0787    4.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6940    6.4795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.2685    2.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6505    5.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8664    3.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9014    5.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6940    7.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0574    1.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   30.1159    6.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,582)
6801

>  <Formula> (3,582)
C39H62N10O15

>  <MolWeight> (3,582)
910.96758

>  <Cat> (3,582)
P1161

>  <Name> (3,582)
Angstrom6

>  <Synonyms> (3,582)
A6 Peptide

>  <Target> (3,582)
CD markers

>  <Form> (3,582)
free base

>  <CAS> (3,582)
220334-14-5

>  <URL> (3,582)
http://www.selleckchem.com/products/angstrom6.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,583)
6807

>  <Formula> (3,583)
C25H42N6O11S2

>  <MolWeight> (3,583)
666.76458

>  <Cat> (3,583)
P1216

>  <Name> (3,583)
Box5

>  <Target> (3,583)
Wnt/beta-catenin

>  <Form> (3,583)
free base

>  <CAS> (3,583)
881188-48-3

>  <URL> (3,583)
http://www.selleckchem.com/products/box5.html

$$$$

csChFnd80/02212513432D

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SSTR

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free base

>  <CAS> (3,584)
183658-72-2

>  <URL> (3,584)
http://www.selleckchem.com/products/cyn154806.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,585)
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>  <Formula> (3,585)
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>  <MolWeight> (3,585)
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>  <Cat> (3,585)
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>  <Name> (3,585)
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>  <Synonyms> (3,585)
LT-673

>  <Target> (3,585)
PARP

>  <Form> (3,585)
free base

>  <CAS> (3,585)
1207456-01-6

>  <URL> (3,585)
http://www.selleckchem.com/products/bmn-673.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,586)
6813

>  <Formula> (3,586)
C30H42N8O3

>  <MolWeight> (3,586)
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>  <Cat> (3,586)
S7062

>  <Name> (3,586)
Pinometostat (EPZ5676)

>  <Synonyms> (3,586)
N/A

>  <Target> (3,586)
DOT1,Histone Methyltransferase

>  <Form> (3,586)
free base

>  <CAS> (3,586)
1380288-87-8

>  <URL> (3,586)
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    1.3523    2.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 61 64  1  0  0  0  0
 62 63  1  0  0  0  0
 46 47  1  0  0  0  0
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M  END
>  <Mol_ID> (3,587)
6815

>  <Formula> (3,587)
C46H47ClN8O9S

>  <MolWeight> (3,587)
923.43158

>  <Cat> (3,587)
S8297

>  <Name> (3,587)
ARV-825

>  <Synonyms> (3,587)
N/A

>  <Target> (3,587)
Epigenetic Reader Domain,PROTAC

>  <Form> (3,587)
free base

>  <CAS> (3,587)
1818885-28-7

>  <URL> (3,587)
http://www.selleckchem.com/products/arv-825.html

$$$$

csChFnd80/02212513432D

 28 32  0  0  0  0  0  0  0  0999 V2000
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  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
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  7 23  2  0  0  0  0
  8 24  1  0  0  0  0
  8 28  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,588)
6817

>  <Formula> (3,588)
C20H17FN6O

>  <MolWeight> (3,588)
376.3869832

>  <Cat> (3,588)
S8983

>  <Name> (3,588)
MAK683

>  <Synonyms> (3,588)
EED inhibitor-1

>  <Target> (3,588)
Histone Methyltransferase

>  <Form> (3,588)
free base

>  <CAS> (3,588)
1951408-58-4

>  <URL> (3,588)
http://www.selleckchem.com/products/mak683.html

$$$$

csChFnd80/02212513432D

 60 66  0  0  0  0  0  0  0  0999 V2000
    0.0000   11.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    9.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1009    6.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0657    5.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
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 43 38  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 48  1  0  0  0  0
 51 54  1  0  0  0  0
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 56 57  2  0  0  0  0
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 58 54  1  0  0  0  0
 55 59  1  0  0  0  0
 32 34  1  6  0  0  0
 41 60  1  1  0  0  0
M  END
>  <Mol_ID> (3,589)
6818

>  <Formula> (3,589)
C43H48N10O6S

>  <MolWeight> (3,589)
832.96962

>  <Cat> (3,589)
S9659

>  <Name> (3,589)
UNC6852

>  <Synonyms> (3,589)
N/A

>  <Target> (3,589)
Epigenetic Reader Domain,Histone Methyltransferase,PROTAC

>  <Form> (3,589)
free base

>  <CAS> (3,589)
2688842-08-0

>  <URL> (3,589)
http://www.selleckchem.com/products/unc6852.html

$$$$

csChFnd80/02212513432D

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    7.2820    6.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0695    5.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0695    4.0457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,590)
6819

>  <Formula> (3,590)
C20H28O3

>  <MolWeight> (3,590)
316.43452

>  <Cat> (3,590)
S0947

>  <Name> (3,590)
Cafestol

>  <Synonyms> (3,590)
N/A

>  <Target> (3,590)
Apoptosis related,Immunology & Inflammation related,PI3K,ROS

>  <Form> (3,590)
free base

>  <CAS> (3,590)
469-83-0

>  <URL> (3,590)
http://www.selleckchem.com/products/cafestol.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,591)
6820

>  <Formula> (3,591)
C40H58N8O8

>  <MolWeight> (3,591)
778.93732

>  <Cat> (3,591)
S0969

>  <Name> (3,591)
Heterophyllin B

>  <Synonyms> (3,591)
N/A

>  <Target> (3,591)
Others

>  <Form> (3,591)
free base

>  <CAS> (3,591)
145459-19-4

>  <URL> (3,591)
http://www.selleckchem.com/products/heterophyllin-b.html

$$$$

csChFnd80/02212513432D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,592)
6821

>  <Formula> (3,592)
C27H44O2

>  <MolWeight> (3,592)
400.63706

>  <Cat> (3,592)
S1469

>  <Name> (3,592)
Calcifediol

>  <Synonyms> (3,592)
Calcidiol, Didrogyl, Hidroferol, 25-hydroxyvitamin D3, 25-Hydroxycholecalciferol

>  <Target> (3,592)
Vitamin

>  <Form> (3,592)
free base

>  <CAS> (3,592)
19356-17-3

>  <URL> (3,592)
http://www.selleckchem.com/products/Calcifediol.html

$$$$

csChFnd80/02212513432D

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  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
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 14  3  1  6  0  0  0
 20  4  1  1  0  0  0
  5 24  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 33  1  0  0  0  0
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 16 25  1  6  0  0  0
 17 23  1  0  0  0  0
 17 27  2  0  0  0  0
 18 19  2  0  0  0  0
 19 22  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 29  1  1  0  0  0
 23 30  2  0  0  0  0
 24 28  1  0  0  0  0
 25 32  2  0  0  0  0
 25 34  1  0  0  0  0
 26 28  2  0  0  0  0
 27 31  1  0  0  0  0
 29 35  2  0  0  0  0
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 31 33  2  0  0  0  0
 32 37  1  0  0  0  0
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 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (3,593)
6823

>  <Formula> (3,593)
C30H26O12

>  <MolWeight> (3,593)
578.52024

>  <Cat> (3,593)
S3290

>  <Name> (3,593)
Procyanidin B2

>  <Synonyms> (3,593)
PCB2

>  <Target> (3,593)
NLRP3,PPAR

>  <Form> (3,593)
free base

>  <CAS> (3,593)
29106-49-8

>  <URL> (3,593)
http://www.selleckchem.com/products/procyanidin-b2.html

$$$$

csChFnd80/02212513432D

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   15.9372    8.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6961    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3889    6.7599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 21  2  1  6  0  0  0
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 28  3  1  6  0  0  0
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 39  9  1  1  0  0  0
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 32 36  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  1  0  0  0  0
 37 39  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  6  0  0  0
M  END
>  <Mol_ID> (3,594)
6824

>  <Formula> (3,594)
C32H48O9

>  <MolWeight> (3,594)
576.71812

>  <Cat> (3,594)
S6918

>  <Name> (3,594)
Oleandrin (PBI-05204)

>  <Synonyms> (3,594)
Foliandrin, Neriolin, Neriostene, Folinerin, Corrigen, Neriol

>  <Target> (3,594)
ATPase

>  <Form> (3,594)
free base

>  <CAS> (3,594)
465-16-7

>  <URL> (3,594)
http://www.selleckchem.com/products/oleandrin-pbi-05204.html

$$$$

csChFnd80/02212513432D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    4.2584    4.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035    2.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
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 10  2  1  6  0  0  0
 13  3  1  1  0  0  0
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M  END
>  <Mol_ID> (3,595)
6825

>  <Formula> (3,595)
C29H31NO7

>  <MolWeight> (3,595)
505.55894

>  <Cat> (3,595)
S7428

>  <Name> (3,595)
Rocaglamide

>  <Synonyms> (3,595)
Roc-A

>  <Target> (3,595)
eIF,HSP (HSP90),NF-¦ÊB

>  <Form> (3,595)
free base

>  <CAS> (3,595)
84573-16-0

>  <URL> (3,595)
http://www.selleckchem.com/products/rocaglamide.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,596)
6826

>  <Formula> (3,596)
C33H48O6

>  <MolWeight> (3,596)
540.73062

>  <Cat> (3,596)
S7580

>  <Name> (3,596)
Leptomycin B

>  <Synonyms> (3,596)
LMB, CI 940, Elactocin,  Mantuamycin, NSC 364372

>  <Target> (3,596)
CRM1

>  <Form> (3,596)
free base

>  <CAS> (3,596)
87081-35-4

>  <URL> (3,596)
http://www.selleckchem.com/products/leptomycinb.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,597)
6827

>  <Formula> (3,597)
C28H38O6

>  <MolWeight> (3,597)
470.59772

>  <Cat> (3,597)
S8587

>  <Name> (3,597)
Withaferin A

>  <Synonyms> (3,597)
WA, WFA

>  <Target> (3,597)
NF-¦ÊB

>  <Form> (3,597)
free base

>  <CAS> (3,597)
5119-48-2

>  <URL> (3,597)
http://www.selleckchem.com/products/withaferin-a.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,598)
6828

>  <Formula> (3,598)
C45H72O16

>  <MolWeight> (3,598)
869.04358

>  <Cat> (3,598)
S9014

>  <Name> (3,598)
Astragaloside¢ñ

>  <Synonyms> (3,598)
N/A

>  <Target> (3,598)
Others

>  <Form> (3,598)
free base

>  <CAS> (3,598)
84680-75-1

>  <URL> (3,598)
http://www.selleckchem.com/products/astragaloside-i.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,599)
6829

>  <Formula> (3,599)
C58H94O26

>  <MolWeight> (3,599)
1207.35136

>  <Cat> (3,599)
S9213

>  <Name> (3,599)
Jujuboside A

>  <Synonyms> (3,599)
N/A

>  <Target> (3,599)
Immunology & Inflammation related

>  <Form> (3,599)
free base

>  <CAS> (3,599)
55466-04-1

>  <URL> (3,599)
http://www.selleckchem.com/products/jujuboside-a.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,600)
6830

>  <Formula> (3,600)
C58H73N13O21S2

>  <MolWeight> (3,600)
1352.40472

>  <Cat> (3,600)
S9690

>  <Name> (3,600)
Caerulein (FI-6934)

>  <Synonyms> (3,600)
Ceruletide, Cerulein

>  <Target> (3,600)
CCK receptor

>  <Form> (3,600)
free base

>  <CAS> (3,600)
17650-98-5

>  <URL> (3,600)
http://www.selleckchem.com/products/caerulein.html

$$$$

csChFnd80/02212513432D

 48 54  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,601)
6831

>  <Formula> (3,601)
C33H45NO10

>  <MolWeight> (3,601)
615.7111

>  <Cat> (3,601)
E0201

>  <Name> (3,601)
Hypaconitine

>  <Synonyms> (3,601)
Deoxymesaconitine

>  <Target> (3,601)
Others

>  <Form> (3,601)
free base

>  <CAS> (3,601)
6900-87-4

>  <URL> (3,601)
http://www.selleckchem.com/products/hypaconitine.html

$$$$

csChFnd80/02212513432D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,602)
6832

>  <Formula> (3,602)
C15H10O8

>  <MolWeight> (3,602)
318.2351

>  <Cat> (3,602)
E0675

>  <Name> (3,602)
Quercetagetin

>  <Synonyms> (3,602)
6-Hydroxyquercetin

>  <Target> (3,602)
Pim

>  <Form> (3,602)
free base

>  <CAS> (3,602)
90-18-6

>  <URL> (3,602)
http://www.selleckchem.com/products/quercetagetin.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,603)
6836

>  <Formula> (3,603)
C38H34O19

>  <MolWeight> (3,603)
794.66516

>  <Cat> (3,603)
E2748

>  <Name> (3,603)
EGCG Octaacetate

>  <Synonyms> (3,603)
AcEGCG

>  <Target> (3,603)
Others

>  <Form> (3,603)
free base

>  <CAS> (3,603)
148707-39-5

>  <URL> (3,603)
http://www.selleckchem.com/products/egcg-octaacetate.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,604)
6837

>  <Formula> (3,604)
C30H34N8

>  <MolWeight> (3,604)
506.64456

>  <Cat> (3,604)
S2841

>  <Name> (3,604)
Bemcentinib (R428)

>  <Synonyms> (3,604)
BGB324

>  <Target> (3,604)
Axl

>  <Form> (3,604)
free base

>  <CAS> (3,604)
1037624-75-1

>  <URL> (3,604)
http://www.selleckchem.com/products/r428.html

$$$$

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>  <Mol_ID> (3,605)
6838

>  <Formula> (3,605)
C33H33N9O2

>  <MolWeight> (3,605)
587.67422

>  <Cat> (3,605)
S7101

>  <Name> (3,605)
SCH772984

>  <Synonyms> (3,605)
N/A

>  <Target> (3,605)
ERK

>  <Form> (3,605)
free base

>  <CAS> (3,605)
942183-80-4

>  <URL> (3,605)
http://www.selleckchem.com/products/sch772984.html

$$$$

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M  END
>  <Mol_ID> (3,606)
6839

>  <Formula> (3,606)
C22H27ClFN7O4S

>  <MolWeight> (3,606)
540.0106832

>  <Cat> (3,606)
S7108

>  <Name> (3,606)
Encorafenib (LGX818)

>  <Synonyms> (3,606)
N/A

>  <Target> (3,606)
Raf

>  <Form> (3,606)
free base

>  <CAS> (3,606)
1269440-17-6

>  <URL> (3,606)
http://www.selleckchem.com/products/lgx818.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,607)
6840

>  <Formula> (3,607)
C17H19F3N6O

>  <MolWeight> (3,607)
380.3675696

>  <Cat> (3,607)
S8162

>  <Name> (3,607)
Upadacitinib (ABT-494)

>  <Synonyms> (3,607)
N/A

>  <Target> (3,607)
JAK

>  <Form> (3,607)
free base

>  <CAS> (3,607)
1310726-60-3

>  <URL> (3,607)
http://www.selleckchem.com/products/upadacitinib.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,608)
6843

>  <Formula> (3,608)
C26H27FN10

>  <MolWeight> (3,608)
498.5579832

>  <Cat> (3,608)
S8553

>  <Name> (3,608)
Avapritinib (BLU-285)

>  <Synonyms> (3,608)
N/A

>  <Target> (3,608)
c-Kit,PDGFR

>  <Form> (3,608)
free base

>  <CAS> (3,608)
1703793-34-3

>  <URL> (3,608)
http://www.selleckchem.com/products/blu-285.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,609)
6844

>  <Formula> (3,609)
C22H28ClN5O2

>  <MolWeight> (3,609)
429.94302

>  <Cat> (3,609)
S8719

>  <Name> (3,609)
AZD4573

>  <Synonyms> (3,609)
N/A

>  <Target> (3,609)
CDK

>  <Form> (3,609)
free base

>  <CAS> (3,609)
2057509-72-3

>  <URL> (3,609)
http://www.selleckchem.com/products/azd4573.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,614)
6858

>  <Formula> (3,614)
C38H38N6O3S

>  <MolWeight> (3,614)
658.81172

>  <Cat> (3,614)
S7801

>  <Name> (3,614)
A-1331852

>  <Synonyms> (3,614)
N/A

>  <Target> (3,614)
Bcl-2

>  <Form> (3,614)
Free base

>  <CAS> (3,614)
1430844-80-6

>  <URL> (3,614)
http://www.selleckchem.com/products/a-1331852.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,615)
6859

>  <Formula> (3,615)
C25H17F3N4O3

>  <MolWeight> (3,615)
478.4226896

>  <Cat> (3,615)
S7926

>  <Name> (3,615)
Lifirafenib (BGB-283)

>  <Synonyms> (3,615)
Beigene-283

>  <Target> (3,615)
EGFR,Raf

>  <Form> (3,615)
Free base

>  <CAS> (3,615)
1446090-79-4

>  <URL> (3,615)
http://www.selleckchem.com/products/bgb-283-bgb283.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,616)
6860

>  <Formula> (3,616)
C27H42N2O5S

>  <MolWeight> (3,616)
506.69778

>  <Cat> (3,616)
S7930

>  <Name> (3,616)
Ixabepilone (BMS-247550)

>  <Synonyms> (3,616)
Azaepothilone B, BMS-247550, Ixempra, Aza-epothilone B

>  <Target> (3,616)
Microtubule Associated

>  <Form> (3,616)
Free base

>  <CAS> (3,616)
219989-84-1

>  <URL> (3,616)
http://www.selleckchem.com/products/ixabepilone-bms-247550.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,617)
6866

>  <Formula> (3,617)
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>  <MolWeight> (3,617)
570.6371

>  <Cat> (3,617)
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>  <Name> (3,617)
Midostaurin (PKC412)

>  <Synonyms> (3,617)
CGP 41251

>  <Target> (3,617)
PKC

>  <Form> (3,617)
Free base

>  <CAS> (3,617)
120685-11-2

>  <URL> (3,617)
http://www.selleckchem.com/products/midostaurin-pkc412.html

$$$$

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M  END
>  <Mol_ID> (3,618)
6873

>  <Formula> (3,618)
C19H20F3N5O5S2

>  <MolWeight> (3,618)
519.5178096

>  <Cat> (3,618)
S8341

>  <Name> (3,618)
TAK-243 (MLN7243)

>  <Synonyms> (3,618)
N/A

>  <Target> (3,618)
Apoptosis related,E1 Activating,NF-¦ÊB

>  <Form> (3,618)
Free base

>  <CAS> (3,618)
1450833-55-2

>  <URL> (3,618)
http://www.selleckchem.com/products/tak-243-mln243.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,619)
6880

>  <Formula> (3,619)
C49H60ClN9O7S2

>  <MolWeight> (3,619)
986.6398

>  <Cat> (3,619)
S8532

>  <Name> (3,619)
ARV-771

>  <Synonyms> (3,619)
N/A

>  <Target> (3,619)
PROTAC

>  <Form> (3,619)
Free base

>  <CAS> (3,619)
1949837-12-0

>  <URL> (3,619)
http://www.selleckchem.com/products/arv-771.html

$$$$

csChFnd80/02212513432D

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TLR

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Free base

>  <CAS> (3,620)
1062444-54-5

>  <URL> (3,620)
http://www.selleckchem.com/products/1v209-tlr7-agonist-t7.html

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6909

>  <Formula> (3,621)
C33H33FO6

>  <MolWeight> (3,621)
544.6099232

>  <Cat> (3,621)
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Etalocib

>  <Synonyms> (3,621)
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>  <Target> (3,621)
LTR

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>  <CAS> (3,621)
161172-51-6

>  <URL> (3,621)
http://www.selleckchem.com/products/ly-293111.html

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>  <Formula> (3,622)
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>  <MolWeight> (3,622)
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>  <Synonyms> (3,622)
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>  <Target> (3,622)
c-Kit,PDGFR,VEGFR

>  <Form> (3,622)
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>  <CAS> (3,622)
627908-92-3

>  <URL> (3,622)
http://www.selleckchem.com/products/su14813.html

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Wnt/beta-catenin

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1227637-23-1

>  <URL> (3,623)
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  5  9  2  0  0  0  0
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 10 13  2  0  0  0  0
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 14 17  2  0  0  0  0
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 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 22 26  1  0  0  0  0
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 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
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M  END
>  <Mol_ID> (3,624)
6926

>  <Formula> (3,624)
C29H31ClFN5O5

>  <MolWeight> (3,624)
584.0383432

>  <Cat> (3,624)
S0872

>  <Name> (3,624)
ASTX-029

>  <Synonyms> (3,624)
N/A

>  <Target> (3,624)
ERK

>  <Form> (3,624)
Free base

>  <CAS> (3,624)
2095719-92-7

>  <URL> (3,624)
http://www.selleckchem.com/products/astx-029.html

$$$$

csChFnd80/02212513432D

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  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
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M  END
>  <Mol_ID> (3,625)
6930

>  <Formula> (3,625)
C7H15Cl2N2O2P

>  <MolWeight> (3,625)
261.085961

>  <Cat> (3,625)
S1217

>  <Name> (3,625)
Cyclophosphamide

>  <Synonyms> (3,625)
NSC 26271,Endoxan, Cytoxan, Neosar, Procytox, Revimmune, Cytophosphane

>  <Target> (3,625)
DNA/RNA Synthesis

>  <Form> (3,625)
Free base

>  <CAS> (3,625)
50-18-0

>  <URL> (3,625)
http://www.selleckchem.com/products/Clafen.html

$$$$

csChFnd80/02212513432D

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  7 13  1  1  0  0  0
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 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 20  3  1  1  0  0  0
 12 27  2  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,626)
6931

>  <Formula> (3,626)
C21H30N2O6

>  <MolWeight> (3,626)
406.4727

>  <Cat> (3,626)
S1522

>  <Name> (3,626)
Tosedostat (CHR2797)

>  <Target> (3,626)
Aminopeptidase

>  <Form> (3,626)
Free base

>  <CAS> (3,626)
238750-77-1

>  <URL> (3,626)
http://www.selleckchem.com/products/CHR-2797(Tosedostat).html

$$$$

csChFnd80/02212513432D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,627)
6932

>  <Formula> (3,627)
C22H20F5N3O3

>  <MolWeight> (3,627)
469.404516

>  <Cat> (3,627)
S1575

>  <Name> (3,627)
RO4929097

>  <Synonyms> (3,627)
RG-4733

>  <Target> (3,627)
Beta Amyloid,Notch,Secretase

>  <Form> (3,627)
Free base

>  <CAS> (3,627)
847925-91-1

>  <URL> (3,627)
http://www.selleckchem.com/products/RO4929097.html

$$$$

csChFnd80/02212513432D

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   10.9351    2.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2187    6.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    7.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6867    0.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3643    1.6657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    8.6282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8226    0.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    4.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    5.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0823    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  2  0  0  0  0
  8 11  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  1  1  0  0  0  0
 12 10  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 15  2  1  0  0  0  0
 16  9  2  0  0  0  0
 17 15  1  0  0  0  0
 18  5  2  0  0  0  0
 19 13  1  0  0  0  0
 20 12  2  0  0  0  0
 10 21  1  1  0  0  0
 22 19  1  0  0  0  0
 10 23  1  0  0  0  0
 24 16  1  0  0  0  0
 25 24  2  0  0  0  0
 26 19  2  0  0  0  0
 27 23  1  0  0  0  0
  6  8  2  0  0  0  0
  7  4  1  0  0  0  0
 12 17  1  0  0  0  0
 16 13  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,628)
6938

>  <Formula> (3,628)
C20H17N3O4

>  <MolWeight> (3,628)
363.36668

>  <Cat> (3,628)
S2653

>  <Name> (3,628)
9-amino-CPT (9-Aminocamptothecin)

>  <Synonyms> (3,628)
9-AC, Aminocamptothecin, 9-amino-20(S)-camptothecin

>  <Target> (3,628)
Topoisomerase

>  <Form> (3,628)
Free base

>  <CAS> (3,628)
91421-43-1

>  <URL> (3,628)
http://www.selleckchem.com/products/9-amino-cpt.html

$$$$

csChFnd80/02212513432D

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    6.0621    7.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1635    8.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1472    4.2277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4319    6.3470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   12.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 28  1  0  0  0  0
  7 24  1  0  0  0  0
  7 27  2  0  0  0  0
  8 26  1  0  0  0  0
  8 29  1  0  0  0  0
  9 26  2  0  0  0  0
  9 27  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 18 19  3  0  0  0  0
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 21 25  2  0  0  0  0
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 23 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  2  0  0  0  0
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 30 33  1  0  0  0  0
 31 34  2  0  0  0  0
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M  END
>  <Mol_ID> (3,629)
6939

>  <Formula> (3,629)
C27H28ClFN6O

>  <MolWeight> (3,629)
507.0022232

>  <Cat> (3,629)
S2733

>  <Name> (3,629)
AV-412 free base

>  <Synonyms> (3,629)
MP-412 free base

>  <Target> (3,629)
EGFR

>  <Form> (3,629)
Free base

>  <CAS> (3,629)
451492-95-8

>  <URL> (3,629)
http://www.selleckchem.com/products/av-412-free-base.html

$$$$

csChFnd80/02212513432D

 41 42  0  0  0  0  0  0  0  0999 V2000
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    6.6796    2.3899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2920    3.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6796    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671    0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6695    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622    6.6344    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    5.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373   11.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5543    9.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124   10.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5090    9.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5915    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9438    5.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  7  8  2  0  0  0  0
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  6 19  1  0  0  0  0
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 25 18  1  0  0  0  0
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 23 27  1  6  0  0  0
  1 28  2  0  0  0  0
  3 29  1  6  0  0  0
 15 30  1  0  0  0  0
 19 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
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 36 38  1  0  0  0  0
 10  9  1  0  0  0  0
 39 40  2  0  0  0  0
 35 39  1  0  0  0  0
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M  END
>  <Mol_ID> (3,630)
6944

>  <Formula> (3,630)
C24H36N4O6S2

>  <MolWeight> (3,630)
540.69584

>  <Cat> (3,630)
S3020

>  <Name> (3,630)
Romidepsin

>  <Synonyms> (3,630)
FK228, Depsipeptide, FR 901228, NSC 630176,

>  <Target> (3,630)
Apoptosis related,HDAC

>  <Form> (3,630)
Free base

>  <CAS> (3,630)
128517-07-7

>  <URL> (3,630)
http://www.selleckchem.com/products/Romidepsin-FK228.html

$$$$

csChFnd80/02212513432D

 48 50  0  0  0  0  0  0  0  0999 V2000
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   12.9520   12.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1645   13.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1645   14.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9520   15.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3727   15.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5809   14.9541    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3727   17.0468    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5809   16.3492    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5314   12.8565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 11 13  1  0  0  0  0
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 39 46  1  0  0  0  0
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 42 48  1  0  0  0  0
M  END
>  <Mol_ID> (3,631)
6951

>  <Formula> (3,631)
C32H42F3N5O6

>  <MolWeight> (3,631)
649.7009896

>  <Cat> (3,631)
S3494

>  <Name> (3,631)
Vicriviroc maleate

>  <Synonyms> (3,631)
SCH-417690 maleate, SCH-D maleate

>  <Target> (3,631)
CCR,HIV Protease

>  <Form> (3,631)
Maleate

>  <CAS> (3,631)
599179-03-0

>  <URL> (3,631)
http://www.selleckchem.com/products/vicriviroc-maleate.html

$$$$

csChFnd80/02212513432D

 33 35  0  0  0  0  0  0  0  0999 V2000
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   21.6904    0.8798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8663    6.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0745    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  2  0  0  0  0
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  3  9  1  0  0  0  0
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  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
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 12 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 25  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
  7 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,632)
6953

>  <Formula> (3,632)
C25H36Cl2N4O2

>  <MolWeight> (3,632)
495.48494

>  <Cat> (3,632)
S3520

>  <Name> (3,632)
AZ10606120 dihydrochloride

>  <Synonyms> (3,632)
AZ10606120 2HCl

>  <Target> (3,632)
P2 Receptor

>  <Form> (3,632)
Dihydrochloride

>  <CAS> (3,632)
607378-18-7

>  <URL> (3,632)
http://www.selleckchem.com/products/az10606120-dihydrochloride.html

$$$$

csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
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  4  8  2  0  0  0  0
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  5 15  1  0  0  0  0
  5 17  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (3,633)
6954

>  <Formula> (3,633)
C16H19N5O

>  <MolWeight> (3,633)
297.35496

>  <Cat> (3,633)
S3522

>  <Name> (3,633)
2OH-BNPP1

>  <Synonyms> (3,633)
N/A

>  <Target> (3,633)
Serine/threonin kinase

>  <Form> (3,633)
Free base

>  <CAS> (3,633)
833481-73-5

>  <URL> (3,633)
http://www.selleckchem.com/products/2oh-bnpp1.html

$$$$

csChFnd80/02212513432D

 33 36  0  0  0  0  0  0  0  0999 V2000
    7.2727    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4852    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6976    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4852    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9100    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
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 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 24 30  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (3,634)
6955

>  <Formula> (3,634)
C23H27FN6O3

>  <MolWeight> (3,634)
454.4972832

>  <Cat> (3,634)
S3523

>  <Name> (3,634)
AZD7507

>  <Target> (3,634)
CSF-1R

>  <Form> (3,634)
Free base

>  <CAS> (3,634)
1041852-85-0

>  <URL> (3,634)
http://www.selleckchem.com/products/azd7507.html

$$$$

csChFnd80/02212513432D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,635)
6958

>  <Formula> (3,635)
C19H20N4O

>  <MolWeight> (3,635)
320.3883

>  <Cat> (3,635)
S4455

>  <Name> (3,635)
iGOT1-01

>  <Synonyms> (3,635)
N/A

>  <Target> (3,635)
GOT

>  <Form> (3,635)
Free base

>  <CAS> (3,635)
882256-55-5

>  <URL> (3,635)
http://www.selleckchem.com/products/igot1-01.html

$$$$

csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
   12.2648    2.3140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    4.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7804    0.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5703    2.8761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3577    2.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7279    2.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7398    0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7804    2.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1980    3.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
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  8  9  2  0  0  0  0
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 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (3,636)
6961

>  <Formula> (3,636)
C17H14N2O2S

>  <MolWeight> (3,636)
310.37026

>  <Cat> (3,636)
S4476

>  <Name> (3,636)
PCNA-I1

>  <Synonyms> (3,636)
N/A

>  <Target> (3,636)
Apoptosis related,Autophagy,DNA/RNA Synthesis

>  <Form> (3,636)
Free base

>  <CAS> (3,636)
444930-42-1

>  <URL> (3,636)
http://www.selleckchem.com/products/pcna-i1.html

$$$$

csChFnd80/02212513432D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 17 18  1  0  0  0  0
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  8 23  1  0  0  0  0
  7 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,637)
6969

>  <Formula> (3,637)
C19H22N4S

>  <MolWeight> (3,637)
338.46978

>  <Cat> (3,637)
S6248

>  <Name> (3,637)
Fasnall

>  <Synonyms> (3,637)
N/A

>  <Target> (3,637)
Fatty Acid Synthase

>  <Form> (3,637)
Free base

>  <CAS> (3,637)
929978-58-5

>  <URL> (3,637)
http://www.selleckchem.com/products/fasnall.html

$$$$

csChFnd80/02212513432D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.3511    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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  8 11  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
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M  END
>  <Mol_ID> (3,638)
6971

>  <Formula> (3,638)
C17H15Cl3N4

>  <MolWeight> (3,638)
381.6868

>  <Cat> (3,638)
S6594

>  <Name> (3,638)
Liarozole dihydrochloride

>  <Target> (3,638)
P450 (e.g. CYP17)

>  <Form> (3,638)
Dihydrochloride

>  <CAS> (3,638)
1883548-96-6

>  <URL> (3,638)
http://www.selleckchem.com/products/liarozole-dihydrochloride.html

$$$$

csChFnd80/02212513432D

199202  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,639)
6974

>  <Formula> (3,639)
C68H105N11O15

>  <MolWeight> (3,639)
1316.626

>  <Cat> (3,639)
S6661

>  <Name> (3,639)
VcMMAE

>  <Synonyms> (3,639)
mc-vc-PAB-MMAE

>  <Target> (3,639)
Microtubule Associated

>  <Form> (3,639)
Free base

>  <CAS> (3,639)
646502-53-6

>  <URL> (3,639)
http://www.selleckchem.com/products/vcmmae.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,640)
6987

>  <Formula> (3,640)
C29H40N6O

>  <MolWeight> (3,640)
488.6675

>  <Cat> (3,640)
S6839

>  <Name> (3,640)
MRX-2843

>  <Synonyms> (3,640)
UNC2371

>  <Target> (3,640)
FLT3,Mertk

>  <Form> (3,640)
Free base

>  <CAS> (3,640)
1429882-07-4

>  <URL> (3,640)
http://www.selleckchem.com/products/mrx-2843.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,641)
6988

>  <Formula> (3,641)
C30H30F3N5O

>  <MolWeight> (3,641)
533.5873096

>  <Cat> (3,641)
S6840

>  <Name> (3,641)
OSU-T315

>  <Synonyms> (3,641)
ILK-IN-2

>  <Target> (3,641)
Integrin

>  <Form> (3,641)
Free base

>  <CAS> (3,641)
2070015-22-2

>  <URL> (3,641)
http://www.selleckchem.com/products/osu-t315.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,642)
6990

>  <Formula> (3,642)
C30H28Cl2FN5O3

>  <MolWeight> (3,642)
596.4794232

>  <Cat> (3,642)
S6897

>  <Name> (3,642)
Epertinib hydrochloride

>  <Synonyms> (3,642)
Epertinib HCl, S-222611 hydrochloride, S-222611 HCl

>  <Target> (3,642)
EGFR,HER2

>  <Form> (3,642)
Hydrochloride

>  <CAS> (3,642)
2071195-74-7

>  <URL> (3,642)
http://www.selleckchem.com/products/epertinib-hydrochloride.html

$$$$

csChFnd80/02212513432D

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  8 32  1  6  0  0  0
 32 33  1  0  0  0  0
  7 34  2  0  0  0  0
  5 35  1  1  0  0  0
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M  END
>  <Mol_ID> (3,643)
6993

>  <Formula> (3,643)
C26H42N6O12S2

>  <MolWeight> (3,643)
694.77468

>  <Cat> (3,643)
S6961

>  <Name> (3,643)
Foxy-5

>  <Synonyms> (3,643)
N/A

>  <Target> (3,643)
Wnt/beta-catenin

>  <Form> (3,643)
Free base

>  <CAS> (3,643)
881188-51-8

>  <URL> (3,643)
http://www.selleckchem.com/products/foxy5.html

$$$$

csChFnd80/02212513432D

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  5  1  1  6  0  0  0
  1  9  1  0  0  0  0
  6  2  1  6  0  0  0
  2 10  1  0  0  0  0
  7  3  1  1  0  0  0
  8  4  1  6  0  0  0
  5  7  1  0  0  0  0
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  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,644)
6994

>  <Formula> (3,644)
C6H10O4

>  <MolWeight> (3,644)
146.1412

>  <Cat> (3,644)
S6984

>  <Name> (3,644)
Dianhydrogalactitol (VAL-083)

>  <Synonyms> (3,644)
Dianhydrodulcitol, Dulcitol Diepoxide

>  <Target> (3,644)
DNA alkylator

>  <Form> (3,644)
Free base

>  <CAS> (3,644)
23261-20-3

>  <URL> (3,644)
http://www.selleckchem.com/products/dianhydrogalactitol-val-083.html

$$$$

csChFnd80/02212513432D

 31 35  0  0  0  0  0  0  0  0999 V2000
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   14.8093    3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18  9  1  1  0  0  0
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 13 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
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 25 28  1  0  0  0  0
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 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
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M  END
>  <Mol_ID> (3,645)
6999

>  <Formula> (3,645)
C21H25N5O4S

>  <MolWeight> (3,645)
443.5193

>  <Cat> (3,645)
S7109

>  <Name> (3,645)
Pevonedistat (MLN4924)

>  <Target> (3,645)
E1 Activating

>  <Form> (3,645)
Free base

>  <CAS> (3,645)
905579-51-3

>  <URL> (3,645)
http://www.selleckchem.com/products/mln-4924.html

$$$$

csChFnd80/02212513432D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,646)
7001

>  <Formula> (3,646)
C21H18ClFN6O2

>  <MolWeight> (3,646)
440.8580232

>  <Cat> (3,646)
S7554

>  <Name> (3,646)
Ravoxertinib (GDC-0994)

>  <Synonyms> (3,646)
N/A

>  <Target> (3,646)
ERK

>  <Form> (3,646)
Free base

>  <CAS> (3,646)
1453848-26-4

>  <URL> (3,646)
http://www.selleckchem.com/products/gdc-0994.html

$$$$

csChFnd80/02212513432D

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2097002-61-2

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1936422-33-1

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1799328-86-1

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1698055-85-4

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M  END
>  <Mol_ID> (3,651)
7008

>  <Formula> (3,651)
C24H24F2N8O2

>  <MolWeight> (3,651)
494.4965664

>  <Cat> (3,651)
S8708

>  <Name> (3,651)
AZD0364 (ATG-017)

>  <Synonyms> (3,651)
N/A

>  <Target> (3,651)
ERK

>  <Form> (3,651)
Free base

>  <CAS> (3,651)
2097416-76-5

>  <URL> (3,651)
http://www.selleckchem.com/products/azd0364.html

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csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,652)
7009

>  <Formula> (3,652)
C27H32FN9O2

>  <MolWeight> (3,652)
533.6004832

>  <Cat> (3,652)
S8716

>  <Name> (3,652)
Pralsetinib (BLU-667)

>  <Synonyms> (3,652)
CS 3009, Gavreto

>  <Target> (3,652)
c-RET

>  <Form> (3,652)
Free base

>  <CAS> (3,652)
2097132-94-8

>  <URL> (3,652)
http://www.selleckchem.com/products/blu-667.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,653)
7010

>  <Formula> (3,653)
C21H26Cl2N4O2

>  <MolWeight> (3,653)
437.36274

>  <Cat> (3,653)
S8718

>  <Name> (3,653)
RMC-4550

>  <Synonyms> (3,653)
N/A

>  <Target> (3,653)
phosphatase

>  <Form> (3,653)
Free base

>  <CAS> (3,653)
2172651-73-7

>  <URL> (3,653)
http://www.selleckchem.com/products/rmc-4550.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,654)
7011

>  <Formula> (3,654)
C15H11ClFN5

>  <MolWeight> (3,654)
315.7327432

>  <Cat> (3,654)
S8720

>  <Name> (3,654)
Imaradenant (AZD4635)

>  <Synonyms> (3,654)
HTL1071

>  <Target> (3,654)
Adenosine Receptor

>  <Form> (3,654)
Free base

>  <CAS> (3,654)
1321514-06-0

>  <URL> (3,654)
http://www.selleckchem.com/products/adz-4635.html

$$$$

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M  END
>  <Mol_ID> (3,655)
7012

>  <Formula> (3,655)
C22H31ClN6O

>  <MolWeight> (3,655)
430.97414

>  <Cat> (3,655)
S8722

>  <Name> (3,655)
Samuraciclib hydrochloride (ICEC0942 hydrochloride)

>  <Synonyms> (3,655)
CT7001 hydrochloride

>  <Target> (3,655)
Apoptosis related,CDK

>  <Form> (3,655)
Hydrochloride

>  <CAS> (3,655)
1805789-54-1

>  <URL> (3,655)
http://www.selleckchem.com/products/icec0942-hydrochloride.html

$$$$

csChFnd80/02212513432D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,656)
7015

>  <Formula> (3,656)
C24H26ClF2N5O2

>  <MolWeight> (3,656)
489.9453464

>  <Cat> (3,656)
S8782

>  <Name> (3,656)
LY3295668

>  <Synonyms> (3,656)
AK-01

>  <Target> (3,656)
Aurora Kinase

>  <Form> (3,656)
Free base

>  <CAS> (3,656)
1919888-06-4

>  <URL> (3,656)
http://www.selleckchem.com/products/ly3295668.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,657)
7017

>  <Formula> (3,657)
C25H28ClN5O5S2

>  <MolWeight> (3,657)
578.10332

>  <Cat> (3,657)
S8829

>  <Name> (3,657)
Subasumstat (TAK-981)

>  <Synonyms> (3,657)
N/A

>  <Target> (3,657)
SUMO

>  <Form> (3,657)
Free base

>  <CAS> (3,657)
1858276-04-6

>  <URL> (3,657)
http://www.selleckchem.com/products/tak-981.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,658)
7018

>  <Formula> (3,658)
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>  <MolWeight> (3,658)
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>  <Name> (3,658)
Sotorasib (AMG510)

>  <Synonyms> (3,658)
N/A

>  <Target> (3,658)
Ras

>  <Form> (3,658)
Free base

>  <CAS> (3,658)
2296729-00-3

>  <URL> (3,658)
http://www.selleckchem.com/products/amg510.html

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csChFnd80/02212513432D

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>  <Mol_ID> (3,659)
7019

>  <Formula> (3,659)
C20H16Cl2F3N3O4S

>  <MolWeight> (3,659)
522.3249496

>  <Cat> (3,659)
S8834

>  <Name> (3,659)
GB1107

>  <Synonyms> (3,659)
N/A

>  <Target> (3,659)
Galectin

>  <Form> (3,659)
Free base

>  <CAS> (3,659)
1978336-61-6

>  <URL> (3,659)
http://www.selleckchem.com/products/gb1107.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,660)
7020

>  <Formula> (3,660)
C21H23FN6O6S

>  <MolWeight> (3,660)
506.5073232

>  <Cat> (3,660)
S8849

>  <Name> (3,660)
TAS4464

>  <Synonyms> (3,660)
N/A

>  <Target> (3,660)
E1 Activating

>  <Form> (3,660)
Free base

>  <CAS> (3,660)
1848959-10-3

>  <URL> (3,660)
http://www.selleckchem.com/products/tas4464.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,661)
7022

>  <Formula> (3,661)
C20H41Cl3N4O2

>  <MolWeight> (3,661)
475.92414

>  <Cat> (3,661)
S8858

>  <Name> (3,661)
GSK3368715 (EPZ019997) 3HCl

>  <Target> (3,661)
PRMT

>  <Form> (3,661)
Trihydrochloride

>  <CAS> (3,661)
2227587-26-8

>  <URL> (3,661)
http://www.selleckchem.com/products/gsk3368715.html

$$$$

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2055536-64-4

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CXCR

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956590-23-1

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1898207-64-1

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1330782-76-7

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>  <Mol_ID> (3,666)
7033

>  <Formula> (3,666)
C26H34ClN3O4

>  <MolWeight> (3,666)
488.01886

>  <Cat> (3,666)
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>  <Name> (3,666)
Valemetostat (DS-3201)

>  <Synonyms> (3,666)
DS-3201b

>  <Target> (3,666)
EZH1/2

>  <Form> (3,666)
Free base

>  <CAS> (3,666)
1809336-39-7

>  <URL> (3,666)
http://www.selleckchem.com/products/valemetostat-ds-3201.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,667)
7034

>  <Formula> (3,667)
C32H47FN6O4S

>  <MolWeight> (3,667)
630.8167832

>  <Cat> (3,667)
S8934

>  <Name> (3,667)
VTP50469

>  <Synonyms> (3,667)
N/A

>  <Target> (3,667)
Histone Methyltransferase,MLL

>  <Form> (3,667)
Free base

>  <CAS> (3,667)
2169916-18-9

>  <URL> (3,667)
http://www.selleckchem.com/products/vtp50469.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,668)
7038

>  <Formula> (3,668)
C30H30F2N6O3

>  <MolWeight> (3,668)
560.5944064

>  <Cat> (3,668)
S8955

>  <Name> (3,668)
Sotorasib (AMG510) racemate

>  <Synonyms> (3,668)
N/A

>  <Target> (3,668)
Ras

>  <Form> (3,668)
Free base

>  <CAS> (3,668)
2252403-56-6

>  <URL> (3,668)
http://www.selleckchem.com/products/amg-510-racemate.html

$$$$

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>  <Mol_ID> (3,669)
7039

>  <Formula> (3,669)
C24H28F4N6

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N/A

>  <Target> (3,669)
Estrogen/progestogen Receptor

>  <Form> (3,669)
Free base

>  <CAS> (3,669)
2222844-89-3

>  <URL> (3,669)
http://www.selleckchem.com/products/azd9833.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,670)
7045

>  <Formula> (3,670)
C18H24ClN7OS

>  <MolWeight> (3,670)
421.94746

>  <Cat> (3,670)
S8987

>  <Name> (3,670)
TNO155

>  <Synonyms> (3,670)
N/A

>  <Target> (3,670)
phosphatase

>  <Form> (3,670)
Free base

>  <CAS> (3,670)
1801765-04-7

>  <URL> (3,670)
http://www.selleckchem.com/products/tno155.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,671)
7046

>  <Formula> (3,671)
C25H26FN3O7S

>  <MolWeight> (3,671)
531.5532432

>  <Cat> (3,671)
S8999

>  <Name> (3,671)
Exatecan Mesylate

>  <Synonyms> (3,671)
DX-8951 Mesylate

>  <Target> (3,671)
Topoisomerase

>  <Form> (3,671)
Mesylate

>  <CAS> (3,671)
169869-90-3

>  <URL> (3,671)
http://www.selleckchem.com/products/exatecan-mesylate.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,672)
7049

>  <Formula> (3,672)
C34H36F3NO13

>  <MolWeight> (3,672)
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>  <Cat> (3,672)
S9522

>  <Name> (3,672)
Valrubicin

>  <Synonyms> (3,672)
AD-32

>  <Target> (3,672)
PKC

>  <Form> (3,672)
Free base

>  <CAS> (3,672)
56124-62-0

>  <URL> (3,672)
http://www.selleckchem.com/products/valrubicin.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,673)
7052

>  <Formula> (3,673)
C30H40Cl2N2O2

>  <MolWeight> (3,673)
531.5568

>  <Cat> (3,673)
S9629

>  <Name> (3,673)
Elacestrant (RAD1901) Dihydrochloride

>  <Synonyms> (3,673)
N/A

>  <Target> (3,673)
Estrogen/progestogen Receptor

>  <Form> (3,673)
Dihydrochloride

>  <CAS> (3,673)
1349723-93-8

>  <URL> (3,673)
http://www.selleckchem.com/products/elacestrant.html

$$$$

csChFnd80/02212513432D

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 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 13  3  2  0  0  0  0
  6 14  2  0  0  0  0
 15 16  1  0  0  0  0
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 15 20  2  0  0  0  0
  4 15  1  6  0  0  0
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M  END
>  <Mol_ID> (3,674)
7053

>  <Formula> (3,674)
C20H23N3O

>  <MolWeight> (3,674)
321.41612

>  <Cat> (3,674)
S9638

>  <Name> (3,674)
BRD0705

>  <Synonyms> (3,674)
N/A

>  <Target> (3,674)
GSK-3

>  <Form> (3,674)
Free base

>  <CAS> (3,674)
2056261-41-5

>  <URL> (3,674)
http://www.selleckchem.com/products/brd0705.html

$$$$

csChFnd80/02212513432D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 11  7  2  0  0  0  0
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 14  5  1  0  0  0  0
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M  END
>  <Mol_ID> (3,675)
7055

>  <Formula> (3,675)
C16H14FN5O2

>  <MolWeight> (3,675)
327.3130632

>  <Cat> (3,675)
S9650

>  <Name> (3,675)
LY3143921 hydrate

>  <Synonyms> (3,675)
N/A

>  <Target> (3,675)
CDK

>  <Form> (3,675)
Hydrate

>  <CAS> (3,675)
1627696-53-0

>  <URL> (3,675)
http://www.selleckchem.com/products/ly3143921-hydrate.html

$$$$

csChFnd80/02212513432D

 37 42  0  0  0  0  0  0  0  0999 V2000
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 23 25  1  6  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (3,676)
7058

>  <Formula> (3,676)
C30H33N5O2

>  <MolWeight> (3,676)
495.61532

>  <Cat> (3,676)
S9691

>  <Name> (3,676)
BMS-986158

>  <Synonyms> (3,676)
N/A

>  <Target> (3,676)
Epigenetic Reader Domain

>  <Form> (3,676)
Free base

>  <CAS> (3,676)
1800340-40-2

>  <URL> (3,676)
http://www.selleckchem.com/products/bms-986158.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,677)
7060

>  <Formula> (3,677)
C78H98N4O20

>  <MolWeight> (3,677)
1411.62752

>  <Cat> (3,677)
S9726

>  <Name> (3,677)
Rimiducid (AP1903)

>  <Synonyms> (3,677)
N/A

>  <Target> (3,677)
FKBP

>  <Form> (3,677)
Free base

>  <CAS> (3,677)
195514-63-7

>  <URL> (3,677)
http://www.selleckchem.com/products/rimiducid-ap1903.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,678)
7063

>  <Formula> (3,678)
C22H21F4N5O3

>  <MolWeight> (3,678)
479.4274528

>  <Cat> (3,678)
S9825

>  <Name> (3,678)
Pirtobrutinib (LOXO-305)

>  <Synonyms> (3,678)
LY 3527727, RXC-005

>  <Target> (3,678)
BTK

>  <Form> (3,678)
Free base

>  <CAS> (3,678)
2101700-15-4

>  <URL> (3,678)
http://www.selleckchem.com/products/pirtobrutinib-loxo-305.html

$$$$

csChFnd80/02212513432D

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286.32902

>  <Cat> (3,679)
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>  <Synonyms> (3,679)
N/A

>  <Target> (3,679)
CD markers

>  <Form> (3,679)
Free base

>  <CAS> (3,679)
2375815-63-5

>  <URL> (3,679)
http://www.selleckchem.com/products/ly-3475070.html

$$$$

csChFnd80/02212513432D

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7070

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C16H27Cl2N5

>  <MolWeight> (3,680)
360.32508

>  <Cat> (3,680)
S9901

>  <Name> (3,680)
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>  <Synonyms> (3,680)
N/A

>  <Target> (3,680)
CDK

>  <Form> (3,680)
Dihydrochloride

>  <CAS> (3,680)
2416874-75-2

>  <URL> (3,680)
http://www.selleckchem.com/products/kb-0742-dihydrochloride.html

$$$$

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>  <Mol_ID> (3,681)
7072

>  <Formula> (3,681)
C45H48ClN7O8S

>  <MolWeight> (3,681)
882.42272

>  <Cat> (3,681)
S9970

>  <Name> (3,681)
APG-2575 (lisaftoclax)

>  <Target> (3,681)
Bcl-2

>  <Form> (3,681)
Free base

>  <CAS> (3,681)
2180923-05-9

>  <URL> (3,681)
http://www.selleckchem.com/products/apg-2575-lisaftoclax.html

$$$$

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7085

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C29H25FN4O5

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E0142

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XL092

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JUN04542

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Axl,c-Met,Mertk,VEGFR

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Free base

>  <CAS> (3,682)
2367004-54-2

>  <URL> (3,682)
http://www.selleckchem.com/products/xl092.html

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csChFnd80/02212513432D

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>  <Formula> (3,683)
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444.461

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E0146

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>  <Synonyms> (3,683)
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>  <Target> (3,683)
Histone Acetyltransferase

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Free base

>  <CAS> (3,683)
2569009-58-9

>  <URL> (3,683)
http://www.selleckchem.com/products/pf-9363-ctx-648.html

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csChFnd80/02212513432D

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7095

>  <Formula> (3,684)
C16H9BrF6N6O

>  <MolWeight> (3,684)
495.1766792

>  <Cat> (3,684)
E0369

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Endovion (NS 3728)

>  <Synonyms> (3,684)
SCO-101

>  <Target> (3,684)
VRAC

>  <Form> (3,684)
Free base

>  <CAS> (3,684)
265646-85-3

>  <URL> (3,684)
http://www.selleckchem.com/products/endovion-ns-3728.html

$$$$

csChFnd80/02212513432D

 30 32  0  0  0  0  0  0  0  0999 V2000
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7097

>  <Formula> (3,685)
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>  <MolWeight> (3,685)
429.53248

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E0488

>  <Name> (3,685)
BC-LI-0186

>  <Target> (3,685)
DNA/RNA Synthesis

>  <Form> (3,685)
Free base

>  <CAS> (3,685)
695207-56-8

>  <URL> (3,685)
http://www.selleckchem.com/products/bc-li-0186.html

$$$$

csChFnd80/02212513432D

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7099

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ZLc002

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NOS

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Free base

>  <CAS> (3,686)
308277-46-5

>  <URL> (3,686)
http://www.selleckchem.com/products/zlc002.html

$$$$

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895533-09-2

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Aurora Kinase,c-Kit,CSF-1R,PDGFR,VEGFR

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>  <CAS> (3,688)
1256349-48-0

>  <URL> (3,688)
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>  <Cat> (3,689)
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2376146-48-2

>  <URL> (3,689)
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10122-45-9

>  <URL> (3,690)
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>  <CAS> (3,691)
1496510-51-0

>  <URL> (3,691)
http://www.selleckchem.com/products/relacorilant.html

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>  <CAS> (3,692)
2380274-50-8

>  <URL> (3,692)
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$$$$

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2410796-79-9

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2291360-73-9

>  <URL> (3,697)
http://www.selleckchem.com/products/nvp-dky709.html

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>  <Formula> (3,698)
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>  <CAS> (3,698)
2275774-60-0

>  <URL> (3,698)
http://www.selleckchem.com/products/bay-2666605.html

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>  <URL> (3,701)
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csChFnd80/02212513432D

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>  <Cat> (3,702)
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>  <Form> (3,702)
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>  <CAS> (3,702)
35954-65-5

>  <URL> (3,702)
http://www.selleckchem.com/products/fr054.html

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>  <URL> (3,703)
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M  END
>  <Mol_ID> (3,704)
7146

>  <Formula> (3,704)
C26H27N3O

>  <MolWeight> (3,704)
397.51208

>  <Cat> (3,704)
E2398

>  <Name> (3,704)
STAT5-IN-2

>  <Target> (3,704)
STAT

>  <Form> (3,704)
Free base

>  <CAS> (3,704)
2111834-61-6

>  <URL> (3,704)
http://www.selleckchem.com/products/stat5-in-2.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,705)
7147

>  <Formula> (3,705)
C18H19ClFN7

>  <MolWeight> (3,705)
387.8417632

>  <Cat> (3,705)
E2399

>  <Name> (3,705)
Falnidamol

>  <Synonyms> (3,705)
BIBX1382

>  <Target> (3,705)
EGFR,p38 MAPK

>  <Form> (3,705)
Free base

>  <CAS> (3,705)
196612-93-8

>  <URL> (3,705)
http://www.selleckchem.com/products/falnidamol.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,706)
7150

>  <Formula> (3,706)
C42H72O13

>  <MolWeight> (3,706)
785.01328

>  <Cat> (3,706)
E2438

>  <Name> (3,706)
Ginsenoside Rg3

>  <Synonyms> (3,706)
N/A

>  <Target> (3,706)
Others

>  <Form> (3,706)
Free base

>  <CAS> (3,706)
11019-45-7

>  <URL> (3,706)
http://www.selleckchem.com/products/ginsenoside-rg3.html

$$$$

csChFnd80/02212513432D

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7153

>  <Formula> (3,707)
C23H25N7O2

>  <MolWeight> (3,707)
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>  <Cat> (3,707)
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>  <Name> (3,707)
Vimseltinib

>  <Synonyms> (3,707)
DCC-3014

>  <Target> (3,707)
c-Kit,CSF-1R

>  <Form> (3,707)
Free base

>  <CAS> (3,707)
1628606-05-2

>  <URL> (3,707)
http://www.selleckchem.com/products/vimseltinib.html

$$$$

csChFnd80/02212513432D

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1429515-59-2

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http://www.selleckchem.com/products/fn-1501.html

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A  106
.
M  END
>  <Mol_ID> (3,711)
7174

>  <Formula> (3,711)
C74H99ClN14O16R

>  <MolWeight> (3,711)
1476.11506

>  <Cat> (3,711)
P1005

>  <Name> (3,711)
Abarelix Acetate

>  <Synonyms> (3,711)
Ac-D-2-Nal-D-4-Cl-Phe-D-3-Pal-Ser-N-Me-Tyr-D-Asn-Leu-Lys(ipr)-Pro-D-Ala-NH2

>  <Target> (3,711)
Others

>  <Form> (3,711)
Acetate

>  <CAS> (3,711)
785804-17-3

>  <URL> (3,711)
http://www.selleckchem.com/peptide/abarelix-acetate.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,712)
7180

>  <Formula> (3,712)
C82H108ClN17O14

>  <MolWeight> (3,712)
1591.29342

>  <Cat> (3,712)
P1144

>  <Name> (3,712)
Antide

>  <Synonyms> (3,712)
Iturelix

>  <Target> (3,712)
Apoptosis related,GNRH Receptor

>  <Form> (3,712)
Free base

>  <CAS> (3,712)
112568-12-4

>  <URL> (3,712)
http://www.selleckchem.com/products/antide.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,713)
7193

>  <Formula> (3,713)
C22H16Cl3N7O6

>  <MolWeight> (3,713)
580.76474

>  <Cat> (3,713)
S2975

>  <Name> (3,713)
CarboxyaMidotriazole orotate

>  <Synonyms> (3,713)
L-651582 Orotate, CAI Orotate

>  <Target> (3,713)
Calcium Channel

>  <Form> (3,713)
Orotate

>  <CAS> (3,713)
187739-60-2

>  <URL> (3,713)
http://www.selleckchem.com/products/carboxyamidotriazole-orotate.html

$$$$

csChFnd80/02212513432D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,714)
7199

>  <Formula> (3,714)
C22H25ClFN7O2

>  <MolWeight> (3,714)
473.9310032

>  <Cat> (3,714)
S9975

>  <Name> (3,714)
ASN007

>  <Synonyms> (3,714)
ERAS 007,ERK-IN-3

>  <Target> (3,714)
ERK

>  <Form> (3,714)
Free base

>  <CAS> (3,714)
2055597-12-9

>  <URL> (3,714)
https://www.selleckchem.com/products/asn007.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,715)
7200

>  <Formula> (3,715)
C25H32O4

>  <MolWeight> (3,715)
396.51918

>  <Cat> (3,715)
E0742

>  <Name> (3,715)
Melengestrol Acetate

>  <Target> (3,715)
CYP450

>  <Form> (3,715)
Acetate

>  <CAS> (3,715)
2919-66-6

>  <URL> (3,715)
http://www.selleckchem.com/products/melengestrol-acetate.html

$$$$

csChFnd80/02212513432D

 35 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,716)
7205

>  <Formula> (3,716)
C28H27N3O4

>  <MolWeight> (3,716)
469.53168

>  <Cat> (3,716)
E1184

>  <Name> (3,716)
CFT7455

>  <Target> (3,716)
Others

>  <Form> (3,716)
Free base

>  <CAS> (3,716)
2504235-67-8

>  <URL> (3,716)
https://www.selleckchem.com/products/cft7455.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,717)
7206

>  <Formula> (3,717)
C25H26N8O

>  <MolWeight> (3,717)
454.52694

>  <Cat> (3,717)
E1191

>  <Name> (3,717)
GDC-1971

>  <Synonyms> (3,717)
compound 199

>  <Target> (3,717)
phosphatase

>  <Form> (3,717)
Free base

>  <CAS> (3,717)
2377352-49-1

>  <URL> (3,717)
https://www.selleckchem.com/products/gdc-1971.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,718)
7217

>  <Formula> (3,718)
C20H13ClF2N4O4S

>  <MolWeight> (3,718)
478.8564264

>  <Cat> (3,718)
E2375

>  <Name> (3,718)
PI3K/mTOR Inhibitor-2

>  <Target> (3,718)
mTOR,PI3K

>  <Form> (3,718)
Free base

>  <CAS> (3,718)
1848242-58-9

>  <URL> (3,718)
https://www.selleckchem.com/products/pi3k-mtor-inhibitor-2.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,719)
7218

>  <Formula> (3,719)
C17H19Cl2N5O4S

>  <MolWeight> (3,719)
460.33486

>  <Cat> (3,719)
E2404

>  <Name> (3,719)
NVP-LCQ195

>  <Synonyms> (3,719)
LCQ-195, AT9311

>  <Target> (3,719)
CDK

>  <Form> (3,719)
Free base

>  <CAS> (3,719)
902156-99-4

>  <URL> (3,719)
https://www.selleckchem.com/products/nvp-lcq195.html

$$$$

csChFnd80/02212513432D

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C17H20N4O2S

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Others

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Free Base

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1031602-63-7

>  <URL> (3,720)
https://www.selleckchem.com/products/unc-3230.html

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7238

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C13H11N5O2S

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HDAC6?selective inhibitors

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free base

>  <CAS> (3,721)
2247608-27-9

>  <URL> (3,721)
https://www.selleckchem.com/products/itf3756.html

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7240

>  <Formula> (3,722)
C30H30ClFN6O2

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BDTX-1535

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EGFR-IN-76

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EGFR

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free base

>  <CAS> (3,722)
2607829-38-7

>  <URL> (3,722)
https://www.selleckchem.com/products/bdtx-1535.html

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CPI-0209

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EZH1/2

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Chloride 

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2567686-02-4

>  <URL> (3,723)
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M  END
>  <Mol_ID> (3,728)
7253

>  <Formula> (3,728)
C22H22BrN5OS

>  <MolWeight> (3,728)
484.41198

>  <Cat> (3,728)
E1574

>  <Name> (3,728)
FSEN1

>  <Target> (3,728)
Ferroptosis

>  <Form> (3,728)
free base

>  <CAS> (3,728)
862808-01-3

>  <URL> (3,728)
https://www.selleckchem.com/products/fsen1.html

$$$$

csChFnd80/02212513432D

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 12 13  2  0  0  0  0
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M  END
>  <Mol_ID> (3,729)
7256

>  <Formula> (3,729)
C18H17F3N4O2S

>  <MolWeight> (3,729)
410.4133896

>  <Cat> (3,729)
E1598

>  <Name> (3,729)
VT103

>  <Target> (3,729)
TEAD

>  <Form> (3,729)
free base

>  <CAS> (3,729)
2290608-13-6

>  <URL> (3,729)
https://www.selleckchem.com/products/vt103.html

$$$$

csChFnd80/02212513432D

 24 26  0  0  1  0  0  0  0  0999 V2000
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 15  3  1  1  0  0  0
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M  END
>  <Mol_ID> (3,730)
7258

>  <Formula> (3,730)
C17H27NO3

>  <MolWeight> (3,730)
293.40118

>  <Cat> (3,730)
E1603

>  <Name> (3,730)
ACT001(DMAMCL)

>  <Synonyms> (3,730)
DMAMCL, dimethylaminomicheliolide

>  <Target> (3,730)
PAI-1

>  <Form> (3,730)
free base

>  <CAS> (3,730)
1403357-81-2

>  <URL> (3,730)
https://www.selleckchem.com/products/act001-dmamcl.html

$$$$

csChFnd80/02212513432D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,731)
7259

>  <Formula> (3,731)
C13H12ClN7O

>  <MolWeight> (3,731)
317.73368

>  <Cat> (3,731)
E1605

>  <Name> (3,731)
Avotaciclib trihydrochloride

>  <Synonyms> (3,731)
BEY1107 trihydrochloride

>  <Target> (3,731)
CDK

>  <Form> (3,731)
Trihydrochloride

>  <CAS> (3,731)
1983984-01-5

>  <URL> (3,731)
https://www.selleckchem.com/products/avotaciclib-trihydrochloride.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,732)
7262

>  <Formula> (3,732)
C26H34F3N5O3

>  <MolWeight> (3,732)
521.5750696

>  <Cat> (3,732)
E1649

>  <Name> (3,732)
Exarafenib

>  <Synonyms> (3,732)
KIN-002787, KIN-2787, RAF/KIN_2787

>  <Target> (3,732)
Raf

>  <Form> (3,732)
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>  <CAS> (3,732)
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1639009-81-6

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2732902-08-6

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Wnt/beta-catenin

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free base

>  <CAS> (3,741)
863405-60-1

>  <URL> (3,741)
https://www.selleckchem.com/products/jw74.html

$$$$

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TP-0184

>  <Target> (3,742)
ALK

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free base

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1628870-27-8

>  <URL> (3,742)
https://www.selleckchem.com/products/itacnosertib.html

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7280

>  <Formula> (3,743)
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E1733

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PBIT

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Histone Demethylase

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free base

>  <CAS> (3,743)
2514-30-9

>  <URL> (3,743)
https://www.selleckchem.com/products/pbit.html

$$$$

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C15H11ClFN5O3S2

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p53

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free base

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874146-69-7

>  <URL> (3,744)
https://www.selleckchem.com/products/pk11007.html

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E1739

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MST-312

>  <Synonyms> (3,745)
Telomerase Inhibitor IX

>  <Target> (3,745)
Telomerase

>  <Form> (3,745)
free base

>  <CAS> (3,745)
368449-04-1

>  <URL> (3,745)
https://www.selleckchem.com/products/mst-312.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,746)
7284

>  <Formula> (3,746)
C26H27N5O2

>  <MolWeight> (3,746)
441.52488

>  <Cat> (3,746)
E1742

>  <Name> (3,746)
Reversan

>  <Synonyms> (3,746)
CBLC4H10

>  <Target> (3,746)
P-gp

>  <Form> (3,746)
free base

>  <CAS> (3,746)
313397-13-6

>  <URL> (3,746)
https://www.selleckchem.com/products/reversan.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,747)
7291

>  <Formula> (3,747)
C13H8Cl2N2OS

>  <MolWeight> (3,747)
311.18642

>  <Cat> (3,747)
E1812

>  <Name> (3,747)
N6F11

>  <Target> (3,747)
Ferroptosis

>  <Form> (3,747)
free base

>  <CAS> (3,747)
851398-76-0

>  <URL> (3,747)
https://www.selleckchem.com/products/n6f11.html

$$$$

csChFnd80/02212513432D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,748)
7322

>  <Formula> (3,748)
C6H5N5O3

>  <MolWeight> (3,748)
195.1356

>  <Cat> (3,748)
E4467

>  <Name> (3,748)
Temozolomide Acid

>  <Target> (3,748)
Others

>  <Form> (3,748)
free base

>  <CAS> (3,748)
113942-30-6

>  <URL> (3,748)
https://www.selleckchem.com/products/temozolomide-acid.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,749)
7326

>  <Formula> (3,749)
C26H34Cl2N7O7P

>  <MolWeight> (3,749)
658.470621

>  <Cat> (3,749)
E4474

>  <Name> (3,749)
Infigratinib Phosphate

>  <Synonyms> (3,749)
NVP-BGJ398 phosphate

>  <Target> (3,749)
FGFR

>  <Form> (3,749)
Phosphate 

>  <CAS> (3,749)
1310746-10-1

>  <URL> (3,749)
https://www.selleckchem.com/products/infigratinib-phosphate.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,750)
7327

>  <Formula> (3,750)
C24H28FN3O

>  <MolWeight> (3,750)
393.4970232

>  <Cat> (3,750)
E4477

>  <Name> (3,750)
Lumateperone

>  <Synonyms> (3,750)
ITI-007

>  <Target> (3,750)
5-HT Receptor

>  <Form> (3,750)
free base

>  <CAS> (3,750)
313368-91-1

>  <URL> (3,750)
https://www.selleckchem.com/products/lumateperone.html

$$$$

csChFnd80/02212513432D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  CFW   1 B_NG_STER 3
M  END
>  <Mol_ID> (3,751)
7330

>  <Formula> (3,751)
C20H19N7O

>  <MolWeight> (3,751)
373.41116

>  <Cat> (3,751)
S0987

>  <Name> (3,751)
MYCMI-6

>  <Synonyms> (3,751)
NSC354961

>  <Target> (3,751)
Myc

>  <Form> (3,751)
free base

>  <CAS> (3,751)
681282-09-7

>  <URL> (3,751)
https://www.selleckchem.com/products/mycmi-6.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,752)
7333

>  <Formula> (3,752)
C31H38F2N8O

>  <MolWeight> (3,752)
576.6832264

>  <Cat> (3,752)
S3575

>  <Name> (3,752)
Zandelisib

>  <Synonyms> (3,752)
ME-401; PWT-143

>  <Target> (3,752)
PI3K

>  <Form> (3,752)
free base

>  <CAS> (3,752)
1401436-95-0

>  <URL> (3,752)
https://www.selleckchem.com/products/zandelisib.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,753)
7338

>  <Formula> (3,753)
C27H34ClN7OS

>  <MolWeight> (3,753)
540.12316

>  <Cat> (3,753)
S8545

>  <Name> (3,753)
TEN-010 (RG6146,Ro-6870810,(S)-JQ-35)

>  <Synonyms> (3,753)
RG6146, Ro-6870810, (S)-JQ-35

>  <Target> (3,753)
Epigenetic Reader Domain

>  <Form> (3,753)
chloride

>  <CAS> (3,753)
1349719-98-7

>  <URL> (3,753)
https://www.selleckchem.com/products/ten-010.html

$$$$

csChFnd80/02212513432D

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    9.6996    9.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 22  1  0  0  0  0
 18 27  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (3,754)
7339

>  <Formula> (3,754)
C27H25ClN6

>  <MolWeight> (3,754)
468.9806

>  <Cat> (3,754)
S8617

>  <Name> (3,754)
Acriflavine

>  <Target> (3,754)
HIF

>  <Form> (3,754)
chloride

>  <CAS> (3,754)
8048-52-0

>  <URL> (3,754)
https://www.selleckchem.com/products/acriflavine.html

$$$$
Trazodone hydrochloride.cdx
csChFnd80/02212513432D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5268    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    2.4051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0372    3.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5066    2.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2066    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5066    4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4599    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2181    0.8817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 18 26  2  0  0  0  0
M  END
>  <Mol_ID> (3,755)
7409

>  <Formula> (3,755)
C19H23Cl2N5O

>  <MolWeight> (3,755)
408.32482

>  <Cat> (3,755)
S2582

>  <Name> (3,755)
Trazodone HCl

>  <Synonyms> (3,755)
AF-1161, KB-831

>  <Target> (3,755)
5-HT Receptor

>  <Form> (3,755)
Hydrochloride

>  <CAS> (3,755)
25332-39-2

>  <URL> (3,755)
http://selleckchem.com/products/trazodone-hydrochloride-desyrel.html

$$$$
Disodium Cromoglycate.cdx
csChFnd80/02212513432D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6289   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2620    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 30 31  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,756)
7410

>  <Formula> (3,756)
C23H14Na2O11

>  <MolWeight> (3,756)
512.3302

>  <Cat> (3,756)
S1911

>  <Name> (3,756)
Disodium Cromoglycate

>  <Synonyms> (3,756)
Gynazole ,FPL 670 (Cromolyn) Disodium,Cromolyn sodium

>  <Target> (3,756)
Calcium Channel

>  <Form> (3,756)
Disodium Salt

>  <CAS> (3,756)
15826-37-6

>  <URL> (3,756)
http://selleckchem.com/products/disodium-Cromoglycate.html

$$$$
Flubendazole.cdx
csChFnd80/02212513432D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5573    2.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5190    3.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6472    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0423    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  4  1  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,757)
7412

>  <Formula> (3,757)
C16H12FN3O3

>  <MolWeight> (3,757)
313.2831832

>  <Cat> (3,757)
S1837

>  <Name> (3,757)
Flubendazole

>  <Synonyms> (3,757)
Flumoxanal, NSC 313680

>  <Target> (3,757)
Autophagy,Parasite

>  <Form> (3,757)
free base

>  <CAS> (3,757)
31430-15-6

>  <URL> (3,757)
http://selleckchem.com/products/flubendazole-flutelmium.html

$$$$
Clindamycin phosphate.cdx
csChFnd80/02212513432D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.0034    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0034    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2158    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4282    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4282    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2158    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6407    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6407    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,758)
7415

>  <Formula> (3,758)
C18H34ClN2O8PS

>  <MolWeight> (3,758)
504.962921

>  <Cat> (3,758)
S2048

>  <Name> (3,758)
Clindamycin Phosphate

>  <Synonyms> (3,758)
NSC 618653

>  <Target> (3,758)
Antibiotics

>  <Form> (3,758)
free base

>  <CAS> (3,758)
24729-96-2

>  <URL> (3,758)
http://selleckchem.com/products/clindamycin-phosphate.html

$$$$
Lornoxicam.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (3,759)
7416

>  <Formula> (3,759)
C13H10ClN3O4S2

>  <MolWeight> (3,759)
371.8192

>  <Cat> (3,759)
S2047

>  <Name> (3,759)
Lornoxicam

>  <Synonyms> (3,759)
Chlortenoxicam

>  <Target> (3,759)
COX

>  <Form> (3,759)
free base

>  <CAS> (3,759)
70374-39-9

>  <URL> (3,759)
http://selleckchem.com/products/lornoxicam-xefo.html

$$$$
CCT137690.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (3,760)
7417

>  <Formula> (3,760)
C26H31BrN8O

>  <MolWeight> (3,760)
551.48134

>  <Cat> (3,760)
S2744

>  <Name> (3,760)
CCT137690

>  <Synonyms> (3,760)
N/A

>  <Target> (3,760)
Aurora Kinase

>  <Form> (3,760)
Free Base

>  <CAS> (3,760)
1095382-05-0

>  <URL> (3,760)
http://selleckchem.com/products/cct137690.html

$$$$
Paromomycin Sulfate.cdx
csChFnd80/02212513432D

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 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 38 40  1  1  0  0  0
 40 41  1  0  0  0  0
 37 42  1  1  0  0  0
 35 43  1  1  0  0  0
 36 44  1  6  0  0  0
 34 45  1  6  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  0  0  0  0
M  END
>  <Mol_ID> (3,761)
7421

>  <Formula> (3,761)
C23H47N5O18S

>  <MolWeight> (3,761)
713.70698

>  <Cat> (3,761)
S4183

>  <Name> (3,761)
Paromomycin Sulfate

>  <Synonyms> (3,761)
Aminosidine sulfate

>  <Target> (3,761)
Antibiotics,Antibiotics for Mammalian Cell Culture,Antibiotics for Plant Cell Culture,Selection Antibiotics for Transfected Cell

>  <Form> (3,761)
Sulfate

>  <CAS> (3,761)
1263-89-4

>  <URL> (3,761)
http://selleckchem.com/products/paromomycin-sulfate.html

$$$$

csChFnd80/02212513432D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.3438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1290    6.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    6.7958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.9290    6.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    8.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    5.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6077    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  2 15  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 23 36  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,762)
7422

>  <Formula> (3,762)
C26H24N6O4S

>  <MolWeight> (3,762)
516.57156

>  <Cat> (3,762)
S4236

>  <Name> (3,762)
Proflavine Hemisulfate

>  <Synonyms> (3,762)
N/A

>  <Target> (3,762)
Anti-infection,DNA/RNA Synthesis

>  <Form> (3,762)
Sulfate

>  <CAS> (3,762)
1811-28-5

>  <URL> (3,762)
http://selleckchem.com/products/proflavine-hemisulfate.html

$$$$
Sodium ascorbate.cdx
csChFnd80/02212513432D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.5442    4.2732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442    2.8683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8803    2.4342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7061    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    4.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    3.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    1.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.0961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1326    4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    5.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5613    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  6  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (3,763)
7423

>  <Formula> (3,763)
C6H10NaO6

>  <MolWeight> (3,763)
201.12977

>  <Cat> (3,763)
S4245

>  <Name> (3,763)
Sodium ascorbate

>  <Synonyms> (3,763)
Sodium Vitamin C

>  <Target> (3,763)
Vitamin

>  <Form> (3,763)
Sodium Salt

>  <CAS> (3,763)
134-03-2

>  <URL> (3,763)
http://selleckchem.com/products/sodium-ascorbate.html

$$$$
Clodronate disodium.cdx
csChFnd80/02212513432D

 13 10  0  0  0  0  0  0  0  0999 V2000
    4.8849    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2937    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.5053    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.8748    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    0.0144    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1297    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6693    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0275    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.1463    2.9543    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,764)
7425

>  <Formula> (3,764)
CH2Cl2Na2O6P2

>  <MolWeight> (3,764)
288.856042

>  <Cat> (3,764)
S4108

>  <Name> (3,764)
Clodronate Disodium

>  <Synonyms> (3,764)
N/A

>  <Target> (3,764)
Others

>  <Form> (3,764)
Disodium salt

>  <CAS> (3,764)
22560-50-5

>  <URL> (3,764)
http://selleckchem.com/products/clodronate-disodium.html

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/02212513432D

 36 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2261    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8650    8.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5174    8.6801    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.1550    7.3278    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8797   10.0324    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1698    9.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680    7.4186    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.1534   10.7727    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (3,765)
7427

>  <Formula> (3,765)
C22H28FNa2O8P

>  <MolWeight> (3,765)
516.4046242

>  <Cat> (3,765)
S4028

>  <Name> (3,765)
Dexamethasone Sodium Phosphate

>  <Synonyms> (3,765)
Dexamethasone?21-phosphate disodium salt

>  <Target> (3,765)
Autophagy,Complement System,COVID-19,COX,IL Receptor

>  <Form> (3,765)
Disodium salt

>  <CAS> (3,765)
55203-24-2

>  <URL> (3,765)
http://selleckchem.com/products/dexamethasone-sodium-phosphate.html

$$$$
S2597-Oseltamivir phosphate.cdx
csChFnd80/02212513432D

 27 26  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.1610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.7561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    3.0537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    3.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    5.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    7.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.9512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5243    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  7 11  2  0  0  0  0
  3 12  1  6  0  0  0
  1 13  1  6  0  0  0
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  2 19  1  1  0  0  0
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 20 21  1  0  0  0  0
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M  END
>  <Mol_ID> (3,766)
7428

>  <Formula> (3,766)
C16H31N2O8P

>  <MolWeight> (3,766)
410.399701

>  <Cat> (3,766)
S2597

>  <Name> (3,766)
Oseltamivir Phosphate

>  <Synonyms> (3,766)
Tamiflu

>  <Target> (3,766)
Influenza Virus,Neuraminidase

>  <Form> (3,766)
Phosphate salt

>  <CAS> (3,766)
204255-11-8

>  <URL> (3,766)
http://selleckchem.com/products/oseltamivir-phosphate-Tamiflu.html

$$$$
S4117.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,767)
7429

>  <Formula> (3,767)
C5H15N3O8P2

>  <MolWeight> (3,767)
307.135422

>  <Cat> (3,767)
S4117

>  <Name> (3,767)
Histamine Phosphate

>  <Synonyms> (3,767)
Histamine diphosphate

>  <Target> (3,767)
Histamine Receptor

>  <Form> (3,767)
Phosphate

>  <CAS> (3,767)
51-74-1

>  <URL> (3,767)
http://selleckchem.com/products/histamine-phosphate.html

$$$$
BLU9931.cdx
csChFnd80/02212513432D

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    7.2536    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9446    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 30  1  0  0  0  0
 15 31  1  0  0  0  0
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M  END
>  <Mol_ID> (3,768)
7430

>  <Formula> (3,768)
C26H22Cl2N4O3

>  <MolWeight> (3,768)
509.38388

>  <Cat> (3,768)
S7819

>  <Name> (3,768)
BLU9931

>  <Synonyms> (3,768)
N/A

>  <Target> (3,768)
FGFR

>  <Form> (3,768)
Free Base

>  <CAS> (3,768)
1538604-68-0

>  <URL> (3,768)
http://selleckchem.com/products/blu9931.html

$$$$
TP-0903.cdx
csChFnd80/02212513432D

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    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,769)
7431

>  <Formula> (3,769)
C24H30ClN7O2S

>  <MolWeight> (3,769)
516.0587

>  <Cat> (3,769)
S7846

>  <Name> (3,769)
Dubermatinib(TP-0903)

>  <Synonyms> (3,769)
N/A

>  <Target> (3,769)
Apoptosis related,Axl

>  <Form> (3,769)
Free Base

>  <CAS> (3,769)
1341200-45-0

>  <URL> (3,769)
http://selleckchem.com/products/tp-0903.html

$$$$
(R)-2-Hydroxyglutarate .cdx
csChFnd80/02212513432D

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    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2788    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3 10  2  0  0  0  0
  6 11  1  6  0  0  0
  7 12  2  0  0  0  0
  1  2  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,770)
7432

>  <Formula> (3,770)
C5H6Na2O5

>  <MolWeight> (3,770)
192.07768

>  <Cat> (3,770)
S7873

>  <Name> (3,770)
Disodium (R)-2-Hydroxyglutarate

>  <Synonyms> (3,770)
D-¦Á-Hydroxyglutaric acid disodium

>  <Target> (3,770)
ROS

>  <Form> (3,770)
disodium salt

>  <CAS> (3,770)
103404-90-6

>  <URL> (3,770)
http://selleckchem.com/products/disodium-r-2-hydroxyglutarate.html

$$$$
A-1210477.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,771)
7433

>  <Formula> (3,771)
C46H55N7O7S

>  <MolWeight> (3,771)
850.0366

>  <Cat> (3,771)
S7790

>  <Name> (3,771)
A-1210477

>  <Synonyms> (3,771)
N/A

>  <Target> (3,771)
Bcl-2

>  <Form> (3,771)
Free Base

>  <CAS> (3,771)
1668553-26-1

>  <URL> (3,771)
http://selleckchem.com/products/a-1210477.html

$$$$
S3821 Nuciferine.cdx
csChFnd80/02212513432D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.6601    4.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,772)
7435

>  <Formula> (3,772)
C19H21NO2

>  <MolWeight> (3,772)
295.37554

>  <Cat> (3,772)
S3821

>  <Name> (3,772)
Nuciferine

>  <Synonyms> (3,772)
Sanjoinine E, (-)-Nuciferine, VLT 049

>  <Target> (3,772)
5-HT Receptor,5-HT Receptor,Dopamine Receptor

>  <Form> (3,772)
free base

>  <CAS> (3,772)
475-83-2

>  <URL> (3,772)
http://selleckchem.com/products/nuciferine.html

$$$$
S3770 Sodium Aescinate.cdx
csChFnd80/02212513432D

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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 16 23  1  1  0  0  0
 15 24  1  6  0  0  0
 14 25  1  1  0  0  0
 26 24  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  1  0  0  0
 31 34  1  6  0  0  0
 35 23  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
 37 41  1  0  0  0  0
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 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 38  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 44  1  0  0  0  0
 45 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 46  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 52  1  0  0  0  0
 36 57  1  1  0  0  0
 36 58  1  6  0  0  0
 58 59  1  0  0  0  0
 38 60  1  1  0  0  0
 37 61  1  6  0  0  0
 44 62  1  6  0  0  0
 43 63  1  1  0  0  0
 45 64  1  6  0  0  0
 52 65  1  1  0  0  0
 55 66  1  0  0  0  0
 55 67  1  0  0  0  0
 51 68  1  1  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 73 75  1  0  0  0  0
 73 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  2  0  0  0  0
 53 80  1  0  0  0  0
 54 81  1  6  0  0  0
 50 81  1  6  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,773)
7437

>  <Formula> (3,773)
C54H83NaO23

>  <MolWeight> (3,773)
1123.21279

>  <Cat> (3,773)
S3770

>  <Name> (3,773)
Sodium Aescinate

>  <Synonyms> (3,773)
Escin sodium salt

>  <Target> (3,773)
NF-¦ÊB

>  <Form> (3,773)
sodium salt

>  <CAS> (3,773)
20977-05-3

>  <URL> (3,773)
http://selleckchem.com/products/sodium-aescinate.html

$$$$
S3752 isoleucine.cdx
csChFnd80/02212513432D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8484    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,774)
7438

>  <Formula> (3,774)
C6H13NO2

>  <MolWeight> (3,774)
131.17292

>  <Cat> (3,774)
S3752

>  <Name> (3,774)
isoleucine

>  <Synonyms> (3,774)
Ile

>  <Target> (3,774)
Others

>  <Form> (3,774)
free base

>  <CAS> (3,774)
73-32-5

>  <URL> (3,774)
http://selleckchem.com/products/isoleucine.html

$$$$
S3963 DL-Glutamine.cdx
csChFnd80/02212513432D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0618    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6372    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,775)
7440

>  <Formula> (3,775)
C5H10N2O3

>  <MolWeight> (3,775)
146.1445

>  <Cat> (3,775)
S3963

>  <Name> (3,775)
DL-Glutamine

>  <Synonyms> (3,775)
Glutamin, 2-amino-4-carbamoylbutanoic acid

>  <Target> (3,775)
Others

>  <Form> (3,775)
free base

>  <CAS> (3,775)
6899-04-3

>  <URL> (3,775)
http://selleckchem.com/products/dl-glutamine.html

$$$$
S3891 Vincamine.cdx
csChFnd80/02212513432D

 27 31  0  0  0  0  0  0  0  0999 V2000
    5.0498    4.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    3.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215    3.8093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6096    5.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    1.7320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7213    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690    2.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3382    4.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    5.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119    6.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521    1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    3.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2370    2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    6.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7062    4.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301    6.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    0.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1683    3.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6991    0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    5.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249    5.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  1  0  0  0
  6 14  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  6  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (3,776)
7441

>  <Formula> (3,776)
C21H26N2O3

>  <MolWeight> (3,776)
354.44274

>  <Cat> (3,776)
S3891

>  <Name> (3,776)
Vincamine

>  <Synonyms> (3,776)
Angiopac, Devincan, Equipur, Minorin, Novicet, Oxybral, Perval, Sostenil, Tripervan

>  <Target> (3,776)
Others

>  <Form> (3,776)
free base

>  <CAS> (3,776)
1617-90-9

>  <URL> (3,776)
http://selleckchem.com/products/vincamine.html

$$$$
S3801 Sodium Houttuyfonate.cdx
csChFnd80/02212513432D

 21 19  0  0  0  0  0  0  0  0999 V2000
   14.5492    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4865    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.9124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4871    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6496    1.9007    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,777)
7442

>  <Formula> (3,777)
C14H27NaO5S

>  <MolWeight> (3,777)
330.41595

>  <Cat> (3,777)
S3801

>  <Name> (3,777)
Sodium Houttuyfonate

>  <Synonyms> (3,777)
N/A

>  <Target> (3,777)
Anti-infection

>  <Form> (3,777)
sodium salt

>  <CAS> (3,777)
1847-58-1

>  <URL> (3,777)
http://selleckchem.com/products/sodium-houttuyfonate.html

$$$$
Vitamin A palmitate.cdx
csChFnd80/02212513432D

 38 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    6.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    6.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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M  END
>  <Mol_ID> (3,778)
7445

>  <Formula> (3,778)
C36H60O2

>  <MolWeight> (3,778)
524.8604

>  <Cat> (3,778)
S4126

>  <Name> (3,778)
Retinyl (Vitamin A) Palmitate

>  <Synonyms> (3,778)
Vitamin A palmitate

>  <Target> (3,778)
Vitamin

>  <Form> (3,778)
Free Base

>  <CAS> (3,778)
79-81-2

>  <URL> (3,778)
http://selleckchem.com/products/vitamin-a-palmitate.html

$$$$
Minocycline hydrochloride.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,779)
7447

>  <Formula> (3,779)
C23H28ClN3O7

>  <MolWeight> (3,779)
493.93732

>  <Cat> (3,779)
S4226

>  <Name> (3,779)
Minocycline (CL 59806) HCl

>  <Synonyms> (3,779)
Minocin

>  <Target> (3,779)
Antibiotics

>  <Form> (3,779)
Hydrochloride

>  <CAS> (3,779)
13614-98-7

>  <URL> (3,779)
http://selleckchem.com/products/minocycline-hcl.html

$$$$
Apramycin Sulfate.cdx
csChFnd80/02212513432D

 44 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,780)
7448

>  <Formula> (3,780)
C21H43N5O15S

>  <MolWeight> (3,780)
637.65562

>  <Cat> (3,780)
S4254

>  <Name> (3,780)
Apramycin Sulfate

>  <Synonyms> (3,780)
Ai3-29795

>  <Target> (3,780)
Antibiotics

>  <Form> (3,780)
Sulfate

>  <CAS> (3,780)
65710-07-8

>  <URL> (3,780)
http://selleckchem.com/products/apramycin-sulfate.html

$$$$
EPZ005687.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (3,781)
7449

>  <Formula> (3,781)
C32H37N5O3

>  <MolWeight> (3,781)
539.66788

>  <Cat> (3,781)
S7004

>  <Name> (3,781)
EPZ005687

>  <Synonyms> (3,781)
N/A

>  <Target> (3,781)
EZH1/2,Histone Methyltransferase

>  <Form> (3,781)
Free Base

>  <CAS> (3,781)
1396772-26-1

>  <URL> (3,781)
http://selleckchem.com/products/epz005687.html

$$$$
CEPHALEXIN (cephalexin).cdx
csChFnd80/02212513432D

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    3.6331    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8702    1.3927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2713    4.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0784    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6620    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2909    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 12  9  1  6  0  0  0
 15 20  1  1  0  0  0
 13 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,782)
7450

>  <Formula> (3,782)
C16H17N3O4S

>  <MolWeight> (3,782)
347.38888

>  <Cat> (3,782)
S1502

>  <Name> (3,782)
Cephalexin

>  <Synonyms> (3,782)
Cefalexin

>  <Target> (3,782)
Antibiotics,Bacterial

>  <Form> (3,782)
free base

>  <CAS> (3,782)
15686-71-2

>  <URL> (3,782)
http://selleckchem.com/products/Cephalexin-(Cefalexin).html

$$$$
purmorphamine.cdx
csChFnd80/02212513432D

 39 45  0  0  0  0  0  0  0  0999 V2000
    8.5963    4.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5963    6.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9278    4.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839    4.1968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839    6.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9278    6.7295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714    6.2968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714    4.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7507    5.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839    8.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   11.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885   10.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3604    3.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1672    9.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1628   10.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4591   12.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9581    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
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 16  3  1  0  0  0  0
  8  4  2  0  0  0  0
 10  5  1  0  0  0  0
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 13 11  1  0  0  0  0
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 15 13  2  0  0  0  0
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 14 20  1  0  0  0  0
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 21 15  1  0  0  0  0
 28 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 16  1  0  0  0  0
 17 30  1  0  0  0  0
 17 29  1  0  0  0  0
 22 18  2  0  0  0  0
 23 18  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 34 21  1  0  0  0  0
 21 31  2  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 27 26  2  0  0  0  0
 31 27  1  0  0  0  0
 35 28  2  0  0  0  0
 36 32  1  0  0  0  0
 37 33  1  0  0  0  0
 34 38  2  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (3,783)
7451

>  <Formula> (3,783)
C31H32N6O2

>  <MolWeight> (3,783)
520.62478

>  <Cat> (3,783)
S3042

>  <Name> (3,783)
Purmorphamine

>  <Synonyms> (3,783)
Shh Signaling Antagonist VI

>  <Target> (3,783)
Autophagy,Hedgehog/Smoothened

>  <Form> (3,783)
Free Base

>  <CAS> (3,783)
483367-10-8

>  <URL> (3,783)
http://selleckchem.com/products/purmorphamine.html

$$$$

csChFnd80/02212513432D

 29 28  0  0  0  0  0  0  0  0999 V2000
    3.3123    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    2.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    3.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    5.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.3509    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    7.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5193    5.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4263    2.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7239    5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  3  7  2  0  0  0  0
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  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
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 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 18 20  2  0  0  0  0
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 20 23  1  0  0  0  0
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 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,784)
7452

>  <Formula> (3,784)
C18H19Na2O8P

>  <MolWeight> (3,784)
440.291961

>  <Cat> (3,784)
S7204

>  <Name> (3,784)
Fosbretabulin (Combretastatin A4 Phosphate (CA4P)) Disodium

>  <Synonyms> (3,784)
CA 4DP

>  <Target> (3,784)
Apoptosis related,Microtubule Associated

>  <Form> (3,784)
Disodium salt

>  <CAS> (3,784)
168555-66-6

>  <URL> (3,784)
http://selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-disodium-ca4p-disodium.html

$$$$
XL388.cdx
csChFnd80/02212513432D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3608    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0858    5.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7438    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8480    4.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1022    5.6937    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1234    3.0918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.0554    4.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4234    1.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8234    1.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
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 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (3,785)
7453

>  <Formula> (3,785)
C23H22FN3O4S

>  <MolWeight> (3,785)
455.5018832

>  <Cat> (3,785)
S7035

>  <Name> (3,785)
XL388

>  <Synonyms> (3,785)
N/A

>  <Target> (3,785)
mTOR

>  <Form> (3,785)
free base

>  <CAS> (3,785)
1251156-08-7

>  <URL> (3,785)
http://selleckchem.com/products/xl388.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/02212513432D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.2024    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2024    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
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M  END
>  <Mol_ID> (3,786)
7454

>  <Formula> (3,786)
C24H27Cl2N5O

>  <MolWeight> (3,786)
472.41008

>  <Cat> (3,786)
S7306

>  <Name> (3,786)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (3,786)
BML-275 2HCl,Compound C 2HCl

>  <Target> (3,786)
AMPK,Autophagy,TGF-beta/Smad

>  <Form> (3,786)
Dihydrochloride

>  <CAS> (3,786)
1219168-18-9

>  <URL> (3,786)
http://selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
tolmetin sodium.cdx
csChFnd80/02212513432D

 22 21  0  0  0  0  0  0  0  0999 V2000
    8.1910    2.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910    3.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4284    5.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3197    4.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6415    3.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9315    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    0.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,787)
7458

>  <Formula> (3,787)
C15H18NNaO5

>  <MolWeight> (3,787)
315.29689

>  <Cat> (3,787)
S4360

>  <Name> (3,787)
Tolmetin Sodium

>  <Synonyms> (3,787)
MCN2559

>  <Target> (3,787)
COX

>  <Form> (3,787)
sodium

>  <CAS> (3,787)
64490-92-2

>  <URL> (3,787)
http://www.selleckchem.com/products/tolmetin-sodium.html

$$$$
Ebastine.cdx
csChFnd80/02212513432D

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 35  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,788)
7459

>  <Formula> (3,788)
C32H39NO2

>  <MolWeight> (3,788)
469.65756

>  <Cat> (3,788)
S4262

>  <Name> (3,788)
Ebastine

>  <Synonyms> (3,788)
LAS-W 090,RP64305

>  <Target> (3,788)
Histamine Receptor

>  <Form> (3,788)
free base

>  <CAS> (3,788)
90729-43-4

>  <URL> (3,788)
http://selleckchem.com/products/ebastine.html

$$$$
EPZ-6438 (E7438).cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,789)
7460

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Tazemetostat (EPZ-6438)

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E7438

>  <Target> (3,789)
EZH1/2,Histone Methyltransferase

>  <Form> (3,789)
free base

>  <CAS> (3,789)
1403254-99-8

>  <URL> (3,789)
http://selleckchem.com/products/epz-6438.html

$$$$
UNC2250.cdx
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>  <Mol_ID> (3,790)
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>  <Formula> (3,790)
C24H36N6O2

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440.58164

>  <Cat> (3,790)
S7342

>  <Name> (3,790)
UNC2250

>  <Synonyms> (3,790)
N/A

>  <Target> (3,790)
Mertk

>  <Form> (3,790)
Free Base

>  <CAS> (3,790)
1493694-70-4

>  <URL> (3,790)
http://selleckchem.com/products/unc2250.html

$$$$
LDN193189 HCl.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (3,791)
7463

>  <Formula> (3,791)
C25H23ClN6

>  <MolWeight> (3,791)
442.94332

>  <Cat> (3,791)
S7507

>  <Name> (3,791)
LDN-193189 2HCl

>  <Synonyms> (3,791)
DM-3189 2HCl

>  <Target> (3,791)
TGF-beta/Smad

>  <Form> (3,791)
Hydrochloride

>  <CAS> (3,791)
1435934-00-1

>  <URL> (3,791)
http://selleckchem.com/products/ldn-193189-2hcl.html

$$$$
ISRIB (trans-isomer).cdx
csChFnd80/02212513432D

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7464

>  <Formula> (3,792)
C22H24Cl2N2O4

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S7400

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ISRIB (trans-isomer)

>  <Synonyms> (3,792)
N/A

>  <Target> (3,792)
PERK

>  <Form> (3,792)
Free Base

>  <CAS> (3,792)
1597403-47-8

>  <URL> (3,792)
http://selleckchem.com/products/isrib-trans-isomer.html

$$$$
CCT007093.cdx
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>  <Formula> (3,793)
C15H12OS2

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>  <Cat> (3,793)
S7485

>  <Name> (3,793)
CCT007093

>  <Synonyms> (3,793)
N/A

>  <Target> (3,793)
phosphatase

>  <Form> (3,793)
Free Base

>  <CAS> (3,793)
176957-55-4

>  <URL> (3,793)
http://selleckchem.com/products/cct007093.html

$$$$
IWP-2.cdx
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>  <Mol_ID> (3,794)
7466

>  <Formula> (3,794)
C22H18N4O2S3

>  <MolWeight> (3,794)
466.59892

>  <Cat> (3,794)
S7085

>  <Name> (3,794)
IWP-2

>  <Synonyms> (3,794)
N/A

>  <Target> (3,794)
Casein Kinase,Wnt/beta-catenin

>  <Form> (3,794)
Free Base

>  <CAS> (3,794)
686770-61-6

>  <URL> (3,794)
http://selleckchem.com/products/iwp-2.html

$$$$
BMS863233.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (3,795)
7467

>  <Formula> (3,795)
C14H13Cl2N3O2

>  <MolWeight> (3,795)
326.17792

>  <Cat> (3,795)
S7547

>  <Name> (3,795)
XL413 (BMS-863233)

>  <Synonyms> (3,795)
N/A

>  <Target> (3,795)
CDK

>  <Form> (3,795)
free base

>  <CAS> (3,795)
1169562-71-3

>  <URL> (3,795)
http://selleckchem.com/products/xl413-bms-863233.html

$$$$
INVEGA (paliperidone).cdx
csChFnd80/02212513432D

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>  <Mol_ID> (3,796)
7472

>  <Formula> (3,796)
C23H27FN4O3

>  <MolWeight> (3,796)
426.4838832

>  <Cat> (3,796)
S1724

>  <Name> (3,796)
Paliperidone

>  <Synonyms> (3,796)
N/A

>  <Target> (3,796)
Dopamine Receptor

>  <Form> (3,796)
free base

>  <CAS> (3,796)
144598-75-4

>  <URL> (3,796)
http://selleckchem.com/products/Paliperidone(Invega).html

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (3,797)
7476

>  <Formula> (3,797)
C18H28ClN3O5S

>  <MolWeight> (3,797)
433.95002

>  <Cat> (3,797)
S4430

>  <Name> (3,797)
Hydroxychloroquine Sulfate (NSC 4375)

>  <Synonyms> (3,797)
HCQ

>  <Target> (3,797)
Anti-infection,Autophagy,COVID-19,TLR

>  <Form> (3,797)
Sulfate

>  <CAS> (3,797)
747-36-4

>  <URL> (3,797)
http://selleckchem.com/products/hydroxychloroquine-sulfate.html

$$$$
Defactinib.cdx
csChFnd80/02212513432D

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S6 Kinase

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>  <CAS> (3,799)
1082949-67-4

>  <URL> (3,799)
http://selleckchem.com/products/ly2584702.html

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Indoximod.cdx
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Indoximod (NLG-8189£©

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1-Methyl-D-tryptophan, 1-MT

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IDO/TDO

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Free Base

>  <CAS> (3,800)
110117-83-4

>  <URL> (3,800)
http://selleckchem.com/products/indoximod-nlg-8189.html

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GSK126.cdx
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GSK2816126A, GSK2816126

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EZH1/2,Histone Methyltransferase

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Free Base

>  <CAS> (3,801)
1346574-57-9

>  <URL> (3,801)
http://selleckchem.com/products/gsk126.html

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5/2H2O
M  END
>  <Mol_ID> (3,802)
7482

>  <Formula> (3,802)
C20H19N5Na2O6R

>  <MolWeight> (3,802)
471.3743

>  <Cat> (3,802)
S7785

>  <Name> (3,802)
Pemetrexed Disodium Hydrate

>  <Synonyms> (3,802)
LY-231514 Disodium Hydrate

>  <Target> (3,802)
Apoptosis related,Autophagy,DHFR

>  <Form> (3,802)
Disodium Hydrate

>  <CAS> (3,802)
357166-30-4

>  <URL> (3,802)
http://selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
LB-100.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,803)
7483

>  <Formula> (3,803)
C13H20N2O4

>  <MolWeight> (3,803)
268.3089

>  <Cat> (3,803)
S7537

>  <Name> (3,803)
LB-100

>  <Synonyms> (3,803)
N/A

>  <Target> (3,803)
PP2A

>  <Form> (3,803)
free base

>  <CAS> (3,803)
1026680-07-8

>  <URL> (3,803)
http://selleckchem.com/products/lb-100.html

$$$$
s4030.cdx
csChFnd80/02212513432D

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R
A   48
R=
A   49
or
A   50
or
M  CFW   2 BOND_GSTEREO 5
M  CFW   8 BOND_GSTEREO 5
M  CFW  14 BOND_GSTEREO 5
M  END
>  <Mol_ID> (3,804)
7484

>  <Formula> (3,804)
C27H64N7O11R4S

>  <MolWeight> (3,804)
694.90236

>  <Cat> (3,804)
S4030

>  <Name> (3,804)
Gentamicin Sulfate

>  <Synonyms> (3,804)
NSC-82261, SCH9724

>  <Target> (3,804)
Antibiotics,Antibiotics for Mammalian Cell Culture,Antibiotics for Plant Cell Culture,Selection Antibiotics for Transfected Cell

>  <Form> (3,804)
Sulfate

>  <CAS> (3,804)
1405-41-0

>  <URL> (3,804)
http://selleckchem.com/products/gentamicin-sulfate.html

$$$$
LY3009120.cdx
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>  <Mol_ID> (3,805)
7485

>  <Formula> (3,805)
C23H29FN6O

>  <MolWeight> (3,805)
424.5143632

>  <Cat> (3,805)
S7842

>  <Name> (3,805)
LY3009120

>  <Synonyms> (3,805)
DP-4978

>  <Target> (3,805)
Autophagy,Raf

>  <Form> (3,805)
Free Base

>  <CAS> (3,805)
1454682-72-4

>  <URL> (3,805)
http://selleckchem.com/products/ly3009120.html

$$$$
Dorsomorphin.cdx
csChFnd80/02212513432D

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   12.1244    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0994    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4688    6.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9014    7.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9646    8.6224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5952    8.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1626    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 19  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,806)
7486

>  <Formula> (3,806)
C24H25N5O

>  <MolWeight> (3,806)
399.4882

>  <Cat> (3,806)
S7840

>  <Name> (3,806)
Dorsomorphin (Compound C)

>  <Synonyms> (3,806)
BML-275,Compound C

>  <Target> (3,806)
AMPK,Autophagy,TGF-beta/Smad

>  <Form> (3,806)
Free Base

>  <CAS> (3,806)
866405-64-3

>  <URL> (3,806)
http://selleckchem.com/products/dorsomorphin.html

$$$$

csChFnd80/02212513432D

 33 36  0  0  1  0  0  0  0  0999 V2000
    0.0000    4.2001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    7.7001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    9.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    7.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    7.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    7.7001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1245    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  5  7  2  0  0  0  0
  5 28  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 31  9  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (3,807)
7837

>  <Formula> (3,807)
C24H21ClFNO6

>  <MolWeight> (3,807)
473.8780432

>  <Cat> (3,807)
E0444

>  <Name> (3,807)
LDC203974 (IMT1B)

>  <Synonyms> (3,807)
IMT1B

>  <Target> (3,807)
DNA/RNA Synthesis

>  <Form> (3,807)
free base

>  <CAS> (3,807)
2304621-06-3

>  <URL> (3,807)
https://www.selleckchem.com/products/ldc203974-imt1b.html

$$$$

csChFnd80/02212513432D

 35 38  0  0  0  0  0  0  0  0999 V2000
    5.1544    3.0408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667    3.7408    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667    2.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668    4.9532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    6.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    6.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667    6.5408    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7917    2.3408    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4262    5.4243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5793    4.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7917    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7917    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0042    4.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0042    5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2165    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4290    5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2165    7.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6415    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4290    8.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6415    7.9408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8538    5.8408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8538    4.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0663    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0663    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2788    5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2788    4.4408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,808)
7848

>  <Formula> (3,808)
C24H30Cl2N6O2S

>  <MolWeight> (3,808)
537.505

>  <Cat> (3,808)
E1217

>  <Name> (3,808)
PCLX-001 (DDD86481)

>  <Synonyms> (3,808)
DDD86481

>  <Target> (3,808)
Others

>  <Form> (3,808)
free base

>  <CAS> (3,808)
1215011-08-7

>  <URL> (3,808)
https://www.selleckchem.com/products/pclx-001-ddd86481.html

$$$$

csChFnd80/02212513432D

 24 25  0  0  0  0  0  0  0  0999 V2000
    8.4000    6.2497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9284    6.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    8.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4369    6.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5695    8.3836    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5002    9.8871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002    8.6746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3 18  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,809)
7851

>  <Formula> (3,809)
C17H20ClN3O2S

>  <MolWeight> (3,809)
365.8776

>  <Cat> (3,809)
E1221

>  <Name> (3,809)
CIA1

>  <Synonyms> (3,809)
COUP-TFII inhibitor A1

>  <Target> (3,809)
Others

>  <Form> (3,809)
Chloride

>  <CAS> (3,809)
1049691-47-5

>  <URL> (3,809)
https://www.selleckchem.com/products/cia1.html

$$$$

csChFnd80/02212513432D

 35 37  0  0  0  0  0  0  0  0999 V2000
    5.6000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    6.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8001    4.8498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5001    6.0622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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chloride

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2275619-53-7

>  <URL> (3,810)
https://www.selleckchem.com/products/mdl-800.html

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free base

>  <CAS> (3,811)
2766481-17-6

>  <URL> (3,811)
https://www.selleckchem.com/products/bgb-15025.html

$$$$

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>  <Formula> (3,812)
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>  <MolWeight> (3,812)
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>  <Cat> (3,812)
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>  <Target> (3,812)
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>  <Form> (3,812)
free base

>  <CAS> (3,812)
2597933-17-8

>  <URL> (3,812)
https://www.selleckchem.com/products/rbn013209.html

$$$$

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2563855-03-6

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 15 16  1  0  0  0  0
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 23 24  2  0  0  0  0
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 25 27  1  0  0  0  0
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M  END
>  <Mol_ID> (3,818)
7895

>  <Formula> (3,818)
C16H12F2N8O

>  <MolWeight> (3,818)
370.3162864

>  <Cat> (3,818)
E1411

>  <Name> (3,818)
Tuvusertib

>  <Synonyms> (3,818)
M1774, ATR inhibitor 1

>  <Target> (3,818)
ATM/ATR

>  <Form> (3,818)
free base

>  <CAS> (3,818)
1613200-51-3

>  <URL> (3,818)
https://www.selleckchem.com/products/tuvusertib.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,819)
7898

>  <Formula> (3,819)
C20H22N4O2S

>  <MolWeight> (3,819)
382.47928

>  <Cat> (3,819)
E1421

>  <Name> (3,819)
A2ti-1

>  <Target> (3,819)
Anti-infection

>  <Form> (3,819)
free base

>  <CAS> (3,819)
570390-00-0

>  <URL> (3,819)
https://www.selleckchem.com/products/a2ti-1.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,820)
7899

>  <Formula> (3,820)
C23H24N6O

>  <MolWeight> (3,820)
400.47626

>  <Cat> (3,820)
E1425

>  <Name> (3,820)
Nesuparib

>  <Synonyms> (3,820)
JPI-547, NOV140201

>  <Target> (3,820)
PARP

>  <Form> (3,820)
free base

>  <CAS> (3,820)
2055357-64-5

>  <URL> (3,820)
https://www.selleckchem.com/products/nesuparib.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,821)
7900

>  <Formula> (3,821)
C22H17F4N3O6

>  <MolWeight> (3,821)
495.3804928

>  <Cat> (3,821)
E1427

>  <Name> (3,821)
MRT-2359

>  <Target> (3,821)
E3 Ligase

>  <Form> (3,821)
free base

>  <CAS> (3,821)
2803881-11-8

>  <URL> (3,821)
https://www.selleckchem.com/products/mrt-2359.html

$$$$

csChFnd80/02212513432D

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2489220-49-5

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482646-13-9

>  <URL> (3,824)
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M  ISO  1  33   2
M  ISO  1  34   2
M  ISO  1  35   2
M  END
>  <Mol_ID> (3,831)
7914

>  <Formula> (3,831)
C21H13D3F4N4O2S

>  <MolWeight> (3,831)
467.454438134

>  <Cat> (3,831)
E1502

>  <Name> (3,831)
Deutenzalutamide

>  <Synonyms> (3,831)
HC-1119,?MDV3100

>  <Target> (3,831)
Androgen Receptor

>  <Form> (3,831)
free base

>  <CAS> (3,831)
1443331-82-5

>  <URL> (3,831)
https://www.selleckchem.com/products/deutenzalutamide.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,832)
7917

>  <Formula> (3,832)
C27H32N8O2

>  <MolWeight> (3,832)
500.59538

>  <Cat> (3,832)
E1549

>  <Name> (3,832)
AZD0095

>  <Target> (3,832)
MCT

>  <Form> (3,832)
free base

>  <CAS> (3,832)
2750001-23-9

>  <URL> (3,832)
https://www.selleckchem.com/products/azd0095.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,833)
7918

>  <Formula> (3,833)
C32H32F2N8O2

>  <MolWeight> (3,833)
598.6456864

>  <Cat> (3,833)
E1578

>  <Name> (3,833)
garsorasib (D-1553 )

>  <Target> (3,833)
Ras

>  <Form> (3,833)
free base

>  <CAS> (3,833)
2559761-14-5

>  <URL> (3,833)
https://www.selleckchem.com/products/d-1553.html

$$$$

csChFnd80/02212513432D

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 21 22  2  0  0  0  0
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 22 24  1  0  0  0  0
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 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,834)
7919

>  <Formula> (3,834)
C26H22N2O4

>  <MolWeight> (3,834)
426.46388

>  <Cat> (3,834)
E1596

>  <Name> (3,834)
AOH1996

>  <Target> (3,834)
DNA/RNA Synthesis

>  <Form> (3,834)
free base

>  <CAS> (3,834)
2089314-64-5

>  <URL> (3,834)
https://www.selleckchem.com/products/aoh1996.html

$$$$

csChFnd80/02212513432D

 34 37  0  0  1  0  0  0  0  0999 V2000
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 16  1  1  6  0  0  0
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M  END
>  <Mol_ID> (3,835)
7927

>  <Formula> (3,835)
C24H40O5

>  <MolWeight> (3,835)
408.5714

>  <Cat> (3,835)
E2430

>  <Name> (3,835)
Allocholic acid

>  <Target> (3,835)
Others

>  <Form> (3,835)
free base

>  <CAS> (3,835)
2464-18-8

>  <URL> (3,835)
https://www.selleckchem.com/products/allocholic-acid.html

$$$$

csChFnd80/02212513432D

 20 22  0  0  0  0  0  0  0  0999 V2000
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  8 12  1  0  0  0  0
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 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
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 16 18  1  0  0  0  0
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 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,836)
7930

>  <Formula> (3,836)
C15H12O5

>  <MolWeight> (3,836)
272.25278

>  <Cat> (3,836)
E2862

>  <Name> (3,836)
(+/-)-Naringenin

>  <Target> (3,836)
Others

>  <Form> (3,836)
free base

>  <CAS> (3,836)
93602-28-9

>  <URL> (3,836)
https://www.selleckchem.com/products/------naringenin.html

$$$$

csChFnd80/02212513432D

 29 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,837)
7944

>  <Formula> (3,837)
C21H26BrNO4

>  <MolWeight> (3,837)
436.33944

>  <Cat> (3,837)
E2880

>  <Name> (3,837)
methylnaltrexone bromide

>  <Target> (3,837)
Opioid Receptor

>  <Form> (3,837)
bromide 

>  <CAS> (3,837)
73232-52-7

>  <URL> (3,837)
https://www.selleckchem.com/products/methylnaltrexone-bromide.html

$$$$

csChFnd80/02212513432D

 33 37  0  0  0  0  0  0  0  0999 V2000
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 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,838)
7960

>  <Formula> (3,838)
C25H25ClN6O

>  <MolWeight> (3,838)
460.9586

>  <Cat> (3,838)
E2910

>  <Name> (3,838)
bisBenzimide H 33258 Trihydrochloride

>  <Synonyms> (3,838)
Hoechst 33258 trihydrochloride; H 33258 trihydrochloride

>  <Target> (3,838)
Others

>  <Form> (3,838)
Trihydrochloride

>  <CAS> (3,838)
23491-45-4

>  <URL> (3,838)
https://www.selleckchem.com/products/bisbenzimide-h-33258.html

$$$$

csChFnd80/02212513432D

 20 22  0  0  1  0  0  0  0  0999 V2000
    1.5229    5.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6716    2.4888    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0382    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0716    4.9138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    5.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    4.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559    6.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    6.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    3.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348    7.1666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9716    6.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9716    3.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6716    4.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    4.2680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6081    2.8758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    4.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3292    2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3923    3.3467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 18  1  1  1  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
 19  3  1  6  0  0  0
 20  5  1  1  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 16  7  1  6  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,839)
7963

>  <Formula> (3,839)
C12H12Cl2N2O4

>  <MolWeight> (3,839)
319.14068

>  <Cat> (3,839)
E2914

>  <Name> (3,839)
5,6-Dichlorobenzimidazole 1-beta-D-ribofuranoside

>  <Synonyms> (3,839)
DRB

>  <Target> (3,839)
Casein Kinase

>  <Form> (3,839)
dichloride

>  <CAS> (3,839)
53-85-0

>  <URL> (3,839)
https://www.selleckchem.com/products/5-6-dichlorobenzimidazole-1-beta-d-ribofuranoside.html

$$$$

csChFnd80/02212513432D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.7457    1.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    3.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    5.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    3.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    4.8923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    6.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    2.9305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1656    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1656    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7952    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  3  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  CFW   3 B_NG_STER 3
M  END
>  <Mol_ID> (3,840)
7974

>  <Formula> (3,840)
C15H16ClN5

>  <MolWeight> (3,840)
301.77404

>  <Cat> (3,840)
E2932

>  <Name> (3,840)
SI-2 Hydrochloride

>  <Synonyms> (3,840)
EPH 116 Hydrochloride

>  <Target> (3,840)
Others

>  <Form> (3,840)
hydrochloride 

>  <CAS> (3,840)
1992052-49-9

>  <URL> (3,840)
https://www.selleckchem.com/products/si-2-hydrochloride.html

$$$$

csChFnd80/02212513432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.3000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046    3.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1362    3.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3925    2.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6835    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4328    3.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4710    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0149    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7643    2.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0554    1.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 17  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (3,841)
7975

>  <Formula> (3,841)
C18H16N2O2

>  <MolWeight> (3,841)
292.33184

>  <Cat> (3,841)
E2933

>  <Name> (3,841)
MOMIPP

>  <Target> (3,841)
PIKfyve

>  <Form> (3,841)
free base

>  <CAS> (3,841)
1363421-46-8

>  <URL> (3,841)
https://www.selleckchem.com/products/momipp.html

$$$$

csChFnd80/02212513432D

 12 12  0  0  0  0  0  0  0  0999 V2000
    5.6001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,842)
7976

>  <Formula> (3,842)
C7H7NO4

>  <MolWeight> (3,842)
169.13478

>  <Cat> (3,842)
E2939

>  <Name> (3,842)
Didox

>  <Synonyms> (3,842)
3,4-dihydroxy-benzohydroxamic acid

>  <Target> (3,842)
DNA/RNA Synthesis

>  <Form> (3,842)
free base

>  <CAS> (3,842)
69839-83-4

>  <URL> (3,842)
https://www.selleckchem.com/products/didox.html

$$$$

csChFnd80/02212513432D

 19 22  0  0  0  0  0  0  0  0999 V2000
   11.8706    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162    1.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162    3.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4477    1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4477    3.6905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    3.6905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2706    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6706    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706    3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706    1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7706    3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7706    1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4706    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,843)
7979

>  <Formula> (3,843)
C16H16N2S

>  <MolWeight> (3,843)
268.37664

>  <Cat> (3,843)
E2943

>  <Name> (3,843)
Pifithrin-¦Â

>  <Synonyms> (3,843)
PFT ¦Â hydrobromide; Cyclic Pifithrin-¦Á hydrobromide

>  <Target> (3,843)
p53

>  <Form> (3,843)
free base

>  <CAS> (3,843)
60477-34-1

>  <URL> (3,843)
https://www.selleckchem.com/products/pifithrin-beta.html

$$$$

csChFnd80/02212513432D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,844)
7987

>  <Formula> (3,844)
C3H8O3S

>  <MolWeight> (3,844)
124.15882

>  <Cat> (3,844)
E2954

>  <Name> (3,844)
Ethyl methanesulfonate

>  <Target> (3,844)
Others

>  <Form> (3,844)
free base

>  <CAS> (3,844)
62-50-0

>  <URL> (3,844)
https://www.selleckchem.com/products/ethyl-methanesulfonate.html

$$$$

csChFnd80/02212513432D

 16 15  0  0  0  0  0  0  0  0999 V2000
    5.6000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.0374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7000    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.2499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (3,845)
8013

>  <Formula> (3,845)
C10H14ClNO4

>  <MolWeight> (3,845)
247.67546

>  <Cat> (3,845)
E4010

>  <Name> (3,845)
L-3,4-Dihydroxyphenylalanine methyl ester hydrochloride

>  <Synonyms> (3,845)
Melevodopa hydrochloride

>  <Target> (3,845)
Others

>  <Form> (3,845)
hydrochloride

>  <CAS> (3,845)
1421-65-4

>  <URL> (3,845)
https://www.selleckchem.com/products/l-3,4-dihydroxyphenylalanine-methyl-ester-hydrochloride.html

$$$$

csChFnd80/02212513432D

 11  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,846)
8023

>  <Formula> (3,846)
C6H15BrN2O2

>  <MolWeight> (3,846)
227.0995

>  <Cat> (3,846)
E4024

>  <Name> (3,846)
Poly-D-lysine hydrobromide

>  <Target> (3,846)
Others

>  <Form> (3,846)
hydrobromide

>  <CAS> (3,846)
27964-99-4

>  <URL> (3,846)
https://www.selleckchem.com/products/poly-d-lysine-hydrobromide.html

$$$$

csChFnd80/02212513432D

 23 24  0  0  1  0  0  0  0  0999 V2000
    3.5000    4.8497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    6.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.0623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    6.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8000    6.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,847)
8024

>  <Formula> (3,847)
C17H18ClNO3S

>  <MolWeight> (3,847)
351.84772

>  <Cat> (3,847)
E4030

>  <Name> (3,847)
N-p-Tosyl-L-phenylalanine chloromethyl ketone

>  <Synonyms> (3,847)
Tosyl phenylalanyl chloromethyl ketone, TPCK

>  <Target> (3,847)
Others

>  <Form> (3,847)
chloride 

>  <CAS> (3,847)
402-71-1

>  <URL> (3,847)
https://www.selleckchem.com/products/n-p-tosyl-l-phenylalanine-chloromethyl-ketone.html

$$$$

csChFnd80/02212513432D

 19 18  0  0  0  0  0  0  0  0999 V2000
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4872    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
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  5  8  1  0  0  0  0
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 10 14  1  0  0  0  0
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 13 14  2  0  0  0  0
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 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  CFW   0 B_NG_STER 3
M  END
>  <Mol_ID> (3,848)
8030

>  <Formula> (3,848)
C10H14ClN3O5

>  <MolWeight> (3,848)
291.68826

>  <Cat> (3,848)
E4312

>  <Name> (3,848)
CSRM617 hydrochloride

>  <Target> (3,848)
Others

>  <Form> (3,848)
free base

>  <CAS> (3,848)
1353749-74-2

>  <URL> (3,848)
https://www.selleckchem.com/products/csrm617-hydrochloride.html

$$$$

csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
    7.6052    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1138    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3929    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    0.7077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848    1.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.6427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
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 14 15  2  0  0  0  0
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 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,849)
8046

>  <Formula> (3,849)
C14H11N3OS

>  <MolWeight> (3,849)
269.32164

>  <Cat> (3,849)
S0984

>  <Name> (3,849)
KCC-07

>  <Target> (3,849)
Others

>  <Form> (3,849)
free base

>  <CAS> (3,849)
315702-75-1

>  <URL> (3,849)
https://www.selleckchem.com/products/kcc-07.html

$$$$

csChFnd80/02212513432D

 38 40  0  0  0  0  0  0  0  0999 V2000
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    2.0345    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602    2.4271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1564    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,850)
8051

>  <Formula> (3,850)
C23H16F8N4O3

>  <MolWeight> (3,850)
548.3853656

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>  <CAS> (3,850)
2188236-41-9

>  <URL> (3,850)
https://www.selleckchem.com/products/aps6-45.html

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>  <Formula> (3,851)
C12H20N6O7

>  <MolWeight> (3,851)
360.3232

>  <Cat> (3,851)
S8473

>  <Name> (3,851)
CA-170 (AUPM-170)

>  <Synonyms> (3,851)
AUPM-170, PD-1-IN-1

>  <Target> (3,851)
PD-1/PD-L1

>  <Form> (3,851)
amine 

>  <CAS> (3,851)
1673534-76-3

>  <URL> (3,851)
https://www.selleckchem.com/products/ca-170.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,852)
8060

>  <Formula> (3,852)
C23H22Cl2FN5O3

>  <MolWeight> (3,852)
506.3568832

>  <Cat> (3,852)
S9741

>  <Name> (3,852)
TAS-119

>  <Target> (3,852)
Aurora Kinase

>  <Form> (3,852)
Chloride 

>  <CAS> (3,852)
1453099-83-6

>  <URL> (3,852)
https://www.selleckchem.com/products/tas-119.html

$$$$

csChFnd80/02212513432D

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8065

>  <Formula> (3,853)
C20H27ClN6O2S

>  <MolWeight> (3,853)
450.98538

>  <Cat> (3,853)
S9969

>  <Name> (3,853)
RMC-4630

>  <Synonyms> (3,853)
SSE15206

>  <Target> (3,853)
Microtubule Associated

>  <Form> (3,853)
Chloride 

>  <CAS> (3,853)
2172652-48-9

>  <URL> (3,853)
https://www.selleckchem.com/products/rmc-4630.html

$$$$

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>  <Mol_ID> (3,854)
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>  <Formula> (3,854)
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>  <MolWeight> (3,854)
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>  <Cat> (3,854)
E1028

>  <Name> (3,854)
POMHEX

>  <Target> (3,854)
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>  <Form> (3,854)
phosphate 

>  <CAS> (3,854)
2004714-34-3

>  <URL> (3,854)
https://www.selleckchem.com/products/pomhex.html

$$$$

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M  END
>  <Mol_ID> (3,855)
8067

>  <Formula> (3,855)
C22H27N5O5

>  <MolWeight> (3,855)
441.48028

>  <Cat> (3,855)
E1203

>  <Name> (3,855)
Sirpiglenastat

>  <Synonyms> (3,855)
DRP-104

>  <Target> (3,855)
Glutaminase

>  <Form> (3,855)
free base

>  <CAS> (3,855)
2079939-05-0

>  <URL> (3,855)
https://www.selleckchem.com/products/sirpiglenastat.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,856)
8068

>  <Formula> (3,856)
C22H22FN7O

>  <MolWeight> (3,856)
419.4547832

>  <Cat> (3,856)
E1409

>  <Name> (3,856)
Zidesamtinib

>  <Synonyms> (3,856)
NVL-520, NVL520

>  <Target> (3,856)
ROS1

>  <Form> (3,856)
free base

>  <CAS> (3,856)
2739829-00-4

>  <URL> (3,856)
https://www.selleckchem.com/products/zidesamtinib.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,857)
8070

>  <Formula> (3,857)
C24H25N7O

>  <MolWeight> (3,857)
427.5016

>  <Cat> (3,857)
E2668

>  <Name> (3,857)
Cirtuvivint

>  <Synonyms> (3,857)
SM08502

>  <Target> (3,857)
CDK

>  <Form> (3,857)
free base

>  <CAS> (3,857)
2143917-62-6

>  <URL> (3,857)
https://www.selleckchem.com/products/cirtuvivint.html

$$$$

csChFnd80/02212513432D

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>  <Mol_ID> (3,858)
8071

>  <Formula> (3,858)
C12H13NO2S

>  <MolWeight> (3,858)
235.30212

>  <Cat> (3,858)
S8395

>  <Name> (3,858)
INDY

>  <Target> (3,858)
DYRK

>  <Form> (3,858)
free base

>  <CAS> (3,858)
1169755-45-6

>  <URL> (3,858)
https://www.selleckchem.com/products/indy.html

$$$$
AMINOCAPROIC ACID (aminocaproic acid).cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,859)
8079

>  <Formula> (3,859)
C6H13NO2

>  <MolWeight> (3,859)
131.17292

>  <Cat> (3,859)
S1671

>  <Name> (3,859)
(6-)¦Å-?Aminocaproic acid

>  <Synonyms> (3,859)
N/A

>  <Target> (3,859)
Others

>  <Form> (3,859)
free base

>  <CAS> (3,859)
60-32-2

>  <URL> (3,859)
http://selleckchem.com/products/Aminocaproic-acid(Amicar).html

$$$$
Foscarnet Sodium.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (3,860)
8080

>  <Formula> (3,860)
CNa3O5P

>  <MolWeight> (3,860)
191.950771

>  <Cat> (3,860)
S3076

>  <Name> (3,860)
Foscarnet Sodium

>  <Synonyms> (3,860)
Phosphonoformate

>  <Target> (3,860)
Reverse Transcriptase

>  <Form> (3,860)
Sodium

>  <CAS> (3,860)
63585-09-1

>  <URL> (3,860)
http://selleckchem.com/products/foscarnet-sodium.html

$$$$
sennoside A.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,861)
8081

>  <Formula> (3,861)
C42H38O20

>  <MolWeight> (3,861)
862.73912

>  <Cat> (3,861)
S4033

>  <Name> (3,861)
Sennoside A

>  <Synonyms> (3,861)
NSC 112929

>  <Target> (3,861)
MAO

>  <Form> (3,861)
Free Base

>  <CAS> (3,861)
81-27-6

>  <URL> (3,861)
http://selleckchem.com/products/sennoside-a.html

$$$$
Lomefloxacin hydrochloride.cdx
csChFnd80/02212513432D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (3,862)
8082

>  <Formula> (3,862)
C17H20ClF2N3O3

>  <MolWeight> (3,862)
387.8088064

>  <Cat> (3,862)
S2539

>  <Name> (3,862)
Lomefloxacin HCl

>  <Synonyms> (3,862)
N/A

>  <Target> (3,862)
Antibiotics

>  <Form> (3,862)
Hydrochloride

>  <CAS> (3,862)
98079-52-8

>  <URL> (3,862)
http://selleckchem.com/products/Lomefloxacin-hydrochloride-Maxaquin.html

$$$$
Hydralazine hydrochloride.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,863)
8083

>  <Formula> (3,863)
C8H9ClN4

>  <MolWeight> (3,863)
196.63686

>  <Cat> (3,863)
S2562

>  <Name> (3,863)
Hydralazine HCl

>  <Synonyms> (3,863)
N/A

>  <Target> (3,863)
Potassium Channel

>  <Form> (3,863)
Hydrochloride

>  <CAS> (3,863)
304-20-1

>  <URL> (3,863)
http://selleckchem.com/products/Hydralazine-hydrochloride.html

$$$$
PK-1587.cdx
csChFnd80/02212513432D

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mTOR,PI3K

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>  <CAS> (3,864)
1197160-78-3

>  <URL> (3,864)
http://selleckchem.com/products/pki587.html

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N/A

>  <Target> (3,865)
Hedgehog/Smoothened

>  <Form> (3,865)
free base

>  <CAS> (3,865)
1258861-20-9

>  <URL> (3,865)
http://selleckchem.com/products/ly2940680.html

$$$$
NU-7441(KU-57788).cdx
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>  <Formula> (3,866)
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CRISPR/Cas9,DNA-PK,mTOR,PI3K

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free base

>  <CAS> (3,866)
503468-95-9

>  <URL> (3,866)
http://selleckchem.com/products/nu7441.html

$$$$
SCH 900776.cdx
csChFnd80/02212513432D

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>  <CAS> (3,867)
891494-63-6

>  <URL> (3,867)
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$$$$
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   12.1033    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,868)
8092

>  <Formula> (3,868)
C25H29Cl3N2

>  <MolWeight> (3,868)
463.87016

>  <Cat> (3,868)
S1986

>  <Name> (3,868)
Meclizine 2HCl

>  <Synonyms> (3,868)
NSC 28728,Meclozine dihydrochloride

>  <Target> (3,868)
CAR,Histamine Receptor

>  <Form> (3,868)
Dihydrochloride

>  <CAS> (3,868)
1104-22-9

>  <URL> (3,868)
http://selleckchem.com/products/meclizine-dihydrochloride.html

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/02212513432D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.2829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,869)
8093

>  <Formula> (3,869)
C12H20ClN3O

>  <MolWeight> (3,869)
257.7597

>  <Cat> (3,869)
S1995

>  <Name> (3,869)
Procarbazine HCl

>  <Synonyms> (3,869)
NSC-77213 HCl

>  <Target> (3,869)
DNA/RNA Synthesis

>  <Form> (3,869)
Hydrochloride

>  <CAS> (3,869)
366-70-1

>  <URL> (3,869)
http://selleckchem.com/products/procarbazine-hydrochloride-matulane.html

$$$$
Ticlopidine hydrochloride.cdx
csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.8125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.5451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  2  1  0  0  0  0
M  END
>  <Mol_ID> (3,870)
8094

>  <Formula> (3,870)
C14H15Cl2NS

>  <MolWeight> (3,870)
300.2466

>  <Cat> (3,870)
S1984

>  <Name> (3,870)
Ticlopidine HCl

>  <Synonyms> (3,870)
N/A

>  <Target> (3,870)
P2 Receptor

>  <Form> (3,870)
Hydrochloride

>  <CAS> (3,870)
53885-35-1

>  <URL> (3,870)
http://selleckchem.com/products/ticlopidine-hydrochloride.html

$$$$

csChFnd80/02212513432D

 20 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9710   28.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2488   28.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099   18.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   18.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (3,871)
8095

>  <Formula> (3,871)
C6H13Li3O11

>  <MolWeight> (3,871)
281.98382

>  <Cat> (3,871)
S4519

>  <Name> (3,871)
Citric acid trilithium salt tetrahydrate

>  <Synonyms> (3,871)
Trilithium citrate tetrahydrate, Lithium citrate tribasic tetrahydrate

>  <Target> (3,871)
Others

>  <Form> (3,871)
free base

>  <CAS> (3,871)
6080-58-6

>  <URL> (3,871)
http://selleckchem.com/products/citric-acid-trilithium-salt-tetrahydrate.html

$$$$
S4586 4-Chloro-DL-phenylalanine.cdx
csChFnd80/02212513432D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0591    2.1227    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2715    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    0.7227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    2.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    4.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,872)
8096

>  <Formula> (3,872)
C9H10ClNO2

>  <MolWeight> (3,872)
199.6342

>  <Cat> (3,872)
S4586

>  <Name> (3,872)
4-Chloro-DL-phenylalanine

>  <Synonyms> (3,872)
Fenclonine, PCPA, CP-10188

>  <Target> (3,872)
Hydroxylase

>  <Form> (3,872)
Free Base

>  <CAS> (3,872)
7424-00-2

>  <URL> (3,872)
http://selleckchem.com/products/4-chloro-dl-phenylalanine.html

$$$$
LY2109761.cdx
csChFnd80/02212513432D

 33 38  0  0  0  0  0  0  0  0999 V2000
    4.1777    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6026    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6026    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8108    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0190    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2272    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4355    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6479    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6479    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4355    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    7.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    3.8056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5979    3.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2979    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5979    6.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    6.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 24  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,873)
8099

>  <Formula> (3,873)
C26H27N5O2

>  <MolWeight> (3,873)
441.52488

>  <Cat> (3,873)
S2704

>  <Name> (3,873)
LY2109761

>  <Synonyms> (3,873)
N/A

>  <Target> (3,873)
Apoptosis related,Autophagy,TGF-beta/Smad

>  <Form> (3,873)
Free Base

>  <CAS> (3,873)
700874-71-1

>  <URL> (3,873)
http://selleckchem.com/products/ly2109761.html

$$$$
INCB28060.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,874)
8100

>  <Formula> (3,874)
C23H17FN6O

>  <MolWeight> (3,874)
412.4190832

>  <Cat> (3,874)
S2788

>  <Name> (3,874)
Capmatinib (INCB28060)

>  <Synonyms> (3,874)
INC280, NVP-INC280

>  <Target> (3,874)
Apoptosis related,c-Met,Wnt/beta-catenin

>  <Form> (3,874)
Free Base

>  <CAS> (3,874)
1029712-80-8

>  <URL> (3,874)
http://selleckchem.com/products/incb28060.html

$$$$
Plerixafor 8HCl.cdx
csChFnd80/02212513432D

 44 38  0  0  0  0  0  0  0  0999 V2000
   10.7110    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7232    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  1  6  2  0  0  0  0
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  4  8  1  0  0  0  0
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  7  9  1  0  0  0  0
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 23 36  1  0  0  0  0
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M  END
>  <Mol_ID> (3,875)
8101

>  <Formula> (3,875)
C28H62Cl8N8

>  <MolWeight> (3,875)
794.46948

>  <Cat> (3,875)
S3013

>  <Name> (3,875)
Plerixafor (AMD3100) 8HCl

>  <Synonyms> (3,875)
JM 3100 8HCl,Plerixafor Octahydrochloride,AMD3100 octahydrochloride,SID791 octahydrochloride

>  <Target> (3,875)
CXCR,HIV

>  <Form> (3,875)
Octahydrochloride

>  <CAS> (3,875)
155148-31-5

>  <URL> (3,875)
http://selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
Aloperine.cdx
csChFnd80/02212513432D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10  6  1  0  0  0  0
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 17 11  1  0  0  0  0
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  7 20  1  1  0  0  0
  5 21  1  6  0  0  0
M  END
>  <Mol_ID> (3,876)
8102

>  <Formula> (3,876)
C15H24N2

>  <MolWeight> (3,876)
232.36446

>  <Cat> (3,876)
S2420

>  <Name> (3,876)
Aloperine

>  <Synonyms> (3,876)
N/A

>  <Target> (3,876)
Antiviral,Bacterial

>  <Form> (3,876)
Free Base

>  <CAS> (3,876)
56293-29-9

>  <URL> (3,876)
http://selleckchem.com/products/aloperine.html

$$$$
LY364947.cdx
csChFnd80/02212513432D

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    0.4326    2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0068    4.9163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 13 16  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,877)
8103

>  <Formula> (3,877)
C17H12N4

>  <MolWeight> (3,877)
272.30398

>  <Cat> (3,877)
S2805

>  <Name> (3,877)
LY364947

>  <Synonyms> (3,877)
HTS 466284

>  <Target> (3,877)
Casein Kinase,Mixed Lineage Kinase,RIP kinase,TGF-beta/Smad

>  <Form> (3,877)
Free Base

>  <CAS> (3,877)
396129-53-6

>  <URL> (3,877)
http://selleckchem.com/products/ly364947.html

$$$$
Torin 1.cdx
csChFnd80/02212513432D

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   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 16 25  1  0  0  0  0
 20 25  1  0  0  0  0
 12 18  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 28 32  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 39 42  1  0  0  0  0
 29 36  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,878)
8104

>  <Formula> (3,878)
C35H28F3N5O2

>  <MolWeight> (3,878)
607.6243296

>  <Cat> (3,878)
S2827

>  <Name> (3,878)
Torin 1

>  <Synonyms> (3,878)
N/A

>  <Target> (3,878)
Autophagy,mTOR

>  <Form> (3,878)
Free Base

>  <CAS> (3,878)
1222998-36-8

>  <URL> (3,878)
http://selleckchem.com/products/torin-1.html

$$$$
Ibandronate sodium.cdx
csChFnd80/02212513432D

 21 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.9573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    5.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    5.5673    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.9631    4.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2939    6.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1862    6.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7126    3.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9516    1.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1460    2.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1710    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.5043    0.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  3  4  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  2  0  0  0  0
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 12 15  1  0  0  0  0
  1 12  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,879)
8105

>  <Formula> (3,879)
C9H25NNaO8P2

>  <MolWeight> (3,879)
360.233992

>  <Cat> (3,879)
S3148

>  <Name> (3,879)
Ibandronate sodium monohydrate

>  <Synonyms> (3,879)
BM-21.0955, BM-210955, RPR-102289A

>  <Target> (3,879)
Others

>  <Form> (3,879)
sodium monohydrate

>  <CAS> (3,879)
138926-19-9

>  <URL> (3,879)
http://selleckchem.com/products/ibandronate-sodium.html

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/02212513432D

 13 11  0  0  0  0  0  0  0  0999 V2000
    8.4871    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,880)
8106

>  <Formula> (3,880)
C6H15ClN4O2

>  <MolWeight> (3,880)
210.6619

>  <Cat> (3,880)
S3174

>  <Name> (3,880)
L-Arginine HCl (L-Arg)

>  <Synonyms> (3,880)
(S)-(+)-Arginine hydrochloride

>  <Target> (3,880)
NOS

>  <Form> (3,880)
HCl

>  <CAS> (3,880)
1119-34-2

>  <URL> (3,880)
http://selleckchem.com/products/l-Arginine-hydrochloride.html

$$$$
Palonosetron HCl.cdx
csChFnd80/02212513432D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.1996    5.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996    3.8382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    2.6256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1005    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    6.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    6.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    5.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997    6.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6875    4.2591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150    3.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    3.8382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0804    5.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0777    6.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9764    6.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4444    5.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1288    6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005    1.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    2.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
  6 11  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17  2  1  1  0  0  0
  4 23  1  6  0  0  0
 17 24  1  6  0  0  0
M  END
>  <Mol_ID> (3,881)
8108

>  <Formula> (3,881)
C19H25ClN2O

>  <MolWeight> (3,881)
332.8676

>  <Cat> (3,881)
S3050

>  <Name> (3,881)
Palonosetron HCl

>  <Synonyms> (3,881)
RS 25259, RS 25259 197

>  <Target> (3,881)
5-HT Receptor

>  <Form> (3,881)
HCL

>  <CAS> (3,881)
135729-62-3

>  <URL> (3,881)
http://selleckchem.com/products/palonosetron-hcl.html

$$$$
TG 100713.cdx
csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 16  2  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
  8 18  1  0  0  0  0
  3 13  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,882)
8109

>  <Formula> (3,882)
C12H10N6O

>  <MolWeight> (3,882)
254.2474

>  <Cat> (3,882)
S2870

>  <Name> (3,882)
TG100713

>  <Synonyms> (3,882)
N/A

>  <Target> (3,882)
PI3K

>  <Form> (3,882)
Free Base

>  <CAS> (3,882)
925705-73-3

>  <URL> (3,882)
http://selleckchem.com/products/tg-100713.html

$$$$
Solifenacin succinate.cdx
csChFnd80/02212513432D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.2000    6.0137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    4.8013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    8.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7880    6.4348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7156    5.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1810    7.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1782    9.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0770    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    7.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2294    8.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1569    4.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7164    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5039    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2915    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0791    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7164    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9288    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0791    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8666    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  1 14  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 22 13  1  6  0  0  0
 22 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (3,883)
8110

>  <Formula> (3,883)
C27H32N2O6

>  <MolWeight> (3,883)
480.55278

>  <Cat> (3,883)
S3048

>  <Name> (3,883)
Solifenacin succinate

>  <Synonyms> (3,883)
YM905

>  <Target> (3,883)
AChR

>  <Form> (3,883)
Succinate

>  <CAS> (3,883)
242478-38-2

>  <URL> (3,883)
http://selleckchem.com/products/solifenacin-succinate.html

$$$$
Amprolium HCl.cdx
csChFnd80/02212513432D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1903    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3715    5.7653    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,884)
8112

>  <Formula> (3,884)
C14H20Cl2N4

>  <MolWeight> (3,884)
315.2414

>  <Cat> (3,884)
S4144

>  <Name> (3,884)
Amprolium HCl

>  <Synonyms> (3,884)
N/A

>  <Target> (3,884)
Vitamin

>  <Form> (3,884)
Hydrochloride

>  <CAS> (3,884)
137-88-2

>  <URL> (3,884)
http://selleckchem.com/products/amprolium-hcl.html

$$$$

csChFnd80/02212513432D

 39 40  0  0  0  0  0  0  0  0999 V2000
    7.7001    8.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4001   10.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    8.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3748    9.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0648    6.7751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0547    7.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4072    7.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6925    9.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7695    6.0505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7795    5.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1418    3.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    5.2250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7982    9.6401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8001    7.6498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5001    6.4374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4001    7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0125    8.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7125    7.1374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8001    5.2250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4001    5.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    6.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3971    8.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1780    9.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7797    8.1736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4254   10.4110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4154    9.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4901    5.4475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8991    1.4000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.8991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 20  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
 22  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 32  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 30  2  0  0  0  0
 16 36  1  0  0  0  0
 17 31  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 37  1  6  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (3,885)
8114

>  <Formula> (3,885)
C18H20N8NaO8S3

>  <MolWeight> (3,885)
595.58497

>  <Cat> (3,885)
S4158

>  <Name> (3,885)
Ceftriaxone disodium salt hemi (heptahydrate)

>  <Synonyms> (3,885)
N/A

>  <Target> (3,885)
Antibiotics

>  <Form> (3,885)
disodium salt hemi

>  <CAS> (3,885)
104376-79-6

>  <URL> (3,885)
http://selleckchem.com/products/ceftriaxone-sodium-trihydrate.html

$$$$
Chloroquine phosphate.cdx
csChFnd80/02212513432D

 32 31  0  0  0  0  0  0  0  0999 V2000
    3.6275    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    4.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    3.3982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    3.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    7.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    8.2873    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.3927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    9.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    8.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    8.2866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    9.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    7.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241   10.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    8.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    1.4433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.0258    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    2.8433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    0.0433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4932    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6932    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
M  END
>  <Mol_ID> (3,886)
8115

>  <Formula> (3,886)
C18H32ClN3O8P2

>  <MolWeight> (3,886)
515.862502

>  <Cat> (3,886)
S4157

>  <Name> (3,886)
Chloroquine diphosphate

>  <Synonyms> (3,886)
N/A

>  <Target> (3,886)
Anti-infection,ATM/ATR,Autophagy,COVID-19,TLR

>  <Form> (3,886)
diphosphate

>  <CAS> (3,886)
50-63-5

>  <URL> (3,886)
http://selleckchem.com/products/chloroquine-phosphate.html

$$$$
BAM 7.cdx
csChFnd80/02212513432D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,887)
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>  <Formula> (3,887)
C21H19N5O2S

>  <MolWeight> (3,887)
405.47286

>  <Cat> (3,887)
S7105

>  <Name> (3,887)
BAM7

>  <Synonyms> (3,887)
N/A

>  <Target> (3,887)
Bcl-2

>  <Form> (3,887)
Free Base

>  <CAS> (3,887)
331244-89-4

>  <URL> (3,887)
http://selleckchem.com/products/bam7.html

$$$$
untitled.cdx
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>  <Mol_ID> (3,888)
8120

>  <Formula> (3,888)
C24H25ClFN5O3

>  <MolWeight> (3,888)
485.9384032

>  <Cat> (3,888)
S1019

>  <Name> (3,888)
Canertinib (CI-1033)

>  <Synonyms> (3,888)
PD183805

>  <Target> (3,888)
EGFR,HER2

>  <Form> (3,888)
Free Base

>  <CAS> (3,888)
267243-28-7

>  <URL> (3,888)
http://selleckchem.com/products/CI-1033(Canertinib).html

$$$$
untitled.cdx
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>  <Mol_ID> (3,889)
8121

>  <Formula> (3,889)
C31H42N6O4

>  <MolWeight> (3,889)
562.70298

>  <Cat> (3,889)
S1043

>  <Name> (3,889)
Tandutinib (MLN518)

>  <Synonyms> (3,889)
CT 53518, NSC726292, MLN518

>  <Target> (3,889)
FLT3

>  <Form> (3,889)
Free Base

>  <CAS> (3,889)
387867-13-2

>  <URL> (3,889)
http://selleckchem.com/products/Tandutinib-(MLN518).html

$$$$
untitled.cdx
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (3,890)
8122

>  <Formula> (3,890)
C22H24BrFN4O2

>  <MolWeight> (3,890)
475.3539632

>  <Cat> (3,890)
S1046

>  <Name> (3,890)
Vandetanib (ZD6474)

>  <Synonyms> (3,890)
ZD6474

>  <Target> (3,890)
Apoptosis related,Autophagy,EGFR,ROS,VEGFR

>  <Form> (3,890)
free base

>  <CAS> (3,890)
443913-73-3

>  <URL> (3,890)
http://selleckchem.com/products/Vandetanib.html

$$$$
Enrofloxacin.cdx
csChFnd80/02212513432D

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    3.6373    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,891)
8123

>  <Formula> (3,891)
C19H22FN3O3

>  <MolWeight> (3,891)
359.3946832

>  <Cat> (3,891)
S3059

>  <Name> (3,891)
Enrofloxacin

>  <Synonyms> (3,891)
BAY-Vp2674, PD160788

>  <Target> (3,891)
Antibiotics

>  <Form> (3,891)
free base

>  <CAS> (3,891)
93106-60-6

>  <URL> (3,891)
http://selleckchem.com/products/enrofloxacin.html

$$$$
(R)-baclofen.cdx
csChFnd80/02212513432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  7 13  1  6  0  0  0
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M  END
>  <Mol_ID> (3,892)
8125

>  <Formula> (3,892)
C10H12ClNO2

>  <MolWeight> (3,892)
213.66078

>  <Cat> (3,892)
S3072

>  <Name> (3,892)
(R)-baclofen

>  <Synonyms> (3,892)
STX 209

>  <Target> (3,892)
GABA Receptor

>  <Form> (3,892)
free base

>  <CAS> (3,892)
69308-37-8

>  <URL> (3,892)
http://selleckchem.com/products/r-baclofen.html

$$$$
untitled.cdx
csChFnd80/02212513432D

 27 26  0  0  0  0  0  0  0  0999 V2000
   23.5990    4.5249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
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M  END
>  <Mol_ID> (3,893)
8126

>  <Formula> (3,893)
C21H46NO4P

>  <MolWeight> (3,893)
407.568001

>  <Cat> (3,893)
S3056

>  <Name> (3,893)
Miltefosine

>  <Synonyms> (3,893)
Hexadecylphosphocholine

>  <Target> (3,893)
Akt

>  <Form> (3,893)
free base

>  <CAS> (3,893)
58066-85-6

>  <URL> (3,893)
http://selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
L-NAME HCl.cdx
csChFnd80/02212513432D

 17 15  0  0  0  0  0  0  0  0999 V2000
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  3  2  1  6  0  0  0
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M  END
>  <Mol_ID> (3,894)
8127

>  <Formula> (3,894)
C7H16ClN5O4

>  <MolWeight> (3,894)
269.68604

>  <Cat> (3,894)
S2877

>  <Name> (3,894)
L-NAME HCl

>  <Synonyms> (3,894)
NG-Nitroarginine methyl ester, N-Nitro-L-arginine methylester

>  <Target> (3,894)
NOS

>  <Form> (3,894)
Hydrochloride

>  <CAS> (3,894)
51298-62-5

>  <URL> (3,894)
http://selleckchem.com/products/l-name-hcl.html

$$$$
NU7026.cdx
csChFnd80/02212513432D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.8637    4.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,895)
8130

>  <Formula> (3,895)
C17H15NO3

>  <MolWeight> (3,895)
281.3059

>  <Cat> (3,895)
S2893

>  <Name> (3,895)
NU7026

>  <Synonyms> (3,895)
LY293646

>  <Target> (3,895)
Apoptosis related,DNA-PK,PI3K

>  <Form> (3,895)
Free Base

>  <CAS> (3,895)
154447-35-5

>  <URL> (3,895)
http://selleckchem.com/products/nu7026.html

$$$$
Mozavaptan.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,896)
8133

>  <Formula> (3,896)
C27H29N3O2

>  <MolWeight> (3,896)
427.53806

>  <Cat> (3,896)
S2920

>  <Name> (3,896)
Mozavaptan

>  <Synonyms> (3,896)
OPC-31260

>  <Target> (3,896)
Vasopressin Receptor

>  <Form> (3,896)
Free Base

>  <CAS> (3,896)
137975-06-5

>  <URL> (3,896)
http://selleckchem.com/products/mozavaptan.html

$$$$
Prazosin hydrochloride.cdx
csChFnd80/02212513432D

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    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,897)
8134

>  <Formula> (3,897)
C19H22ClN5O4

>  <MolWeight> (3,897)
419.86208

>  <Cat> (3,897)
S1424

>  <Name> (3,897)
Prazosin HCl

>  <Synonyms> (3,897)
cp-12299-1

>  <Target> (3,897)
Adrenergic Receptor

>  <Form> (3,897)
Hydrochloride

>  <CAS> (3,897)
19237-84-4

>  <URL> (3,897)
http://selleckchem.com/products/Prazosin-hydrochloride.html

$$$$
Sarafloxacin hydrochloride.cdx
csChFnd80/02212513432D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,898)
8135

>  <Formula> (3,898)
C20H18ClF2N3O3

>  <MolWeight> (3,898)
421.8250264

>  <Cat> (3,898)
S1977

>  <Name> (3,898)
Sarafloxacin HCl

>  <Synonyms> (3,898)
A-56620 HCl

>  <Target> (3,898)
Antibiotics

>  <Form> (3,898)
Hydrochloride

>  <CAS> (3,898)
91296-87-6

>  <URL> (3,898)
http://selleckchem.com/products/sarafloxacin-hydrochloride.html

$$$$
LIQUID PRED (Lisinopril).cdx
csChFnd80/02212513432D

 29 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,899)
8136

>  <Formula> (3,899)
C21H31N3O5

>  <MolWeight> (3,899)
405.48794

>  <Cat> (3,899)
S2076

>  <Name> (3,899)
Lisinopril dihydrate

>  <Synonyms> (3,899)
MK-521 dihydrate

>  <Target> (3,899)
ACE,RAAS

>  <Form> (3,899)
free base

>  <CAS> (3,899)
83915-83-7

>  <URL> (3,899)
http://selleckchem.com/products/lisinopril-zestril.html

$$$$
Fosinopril sodium.cdx
csChFnd80/02212513432D

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   14.0495   12.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7180   14.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2205    9.9807    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.8306    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.9223   10.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1782   14.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4572   14.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5898   15.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4435   16.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1645   17.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0319   16.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
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  3 15  1  0  0  0  0
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  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 26 21  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 16  1  0  0  0  0
 27 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 34  2  0  0  0  0
 29 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (3,900)
8137

>  <Formula> (3,900)
C30H45NNaO7P

>  <MolWeight> (3,900)
585.644331

>  <Cat> (3,900)
S2095

>  <Name> (3,900)
Fosinopril Sodium

>  <Synonyms> (3,900)
SQ28555

>  <Target> (3,900)
ACE,RAAS

>  <Form> (3,900)
Sodium Salt

>  <CAS> (3,900)
88889-14-9

>  <URL> (3,900)
http://selleckchem.com/products/fosinopril-sodium-monopril.html

$$$$
Vinpocetine.cdx
csChFnd80/02212513432D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2044    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    3.5025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4807    4.2025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6974    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    4.8976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4807    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  5  4  2  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 13  9  1  0  0  0  0
  7 14  1  0  0  0  0
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 16 10  1  0  0  0  0
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 23 24  1  0  0  0  0
 10 25  1  6  0  0  0
 16 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,901)
8138

>  <Formula> (3,901)
C22H26N2O2

>  <MolWeight> (3,901)
350.45404

>  <Cat> (3,901)
S2110

>  <Name> (3,901)
Vinpocetine

>  <Synonyms> (3,901)
RGH-4405,Ethyl apovincaminate,AY 27255

>  <Target> (3,901)
Sodium Channel

>  <Form> (3,901)
free base

>  <CAS> (3,901)
42971-09-5

>  <URL> (3,901)
http://selleckchem.com/products/vinpocetine-cavinton.html

$$$$
SULFAPYRIDINE (sulfapyridine).cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,902)
8142

>  <Formula> (3,902)
C11H11N3O2S

>  <MolWeight> (3,902)
249.28894

>  <Cat> (3,902)
S1617

>  <Name> (3,902)
Sulfapyridine

>  <Synonyms> (3,902)
N/A

>  <Target> (3,902)
Bacterial

>  <Form> (3,902)
free base

>  <CAS> (3,902)
144-83-2

>  <URL> (3,902)
http://selleckchem.com/products/Sulfapyridine(Dagenan).html

$$$$
RGD peptide.cdx
csChFnd80/02212513432D

 24 23  0  0  0  0  0  0  0  0999 V2000
    8.4860    2.1137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2738    1.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106    2.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7028    0.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    3.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106    3.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4290    1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4290    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    3.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (3,903)
8143

>  <Formula> (3,903)
C12H22N6O6

>  <MolWeight> (3,903)
346.33968

>  <Cat> (3,903)
S8008

>  <Name> (3,903)
RGD (Arg-Gly-Asp) Peptides

>  <Synonyms> (3,903)
N/A

>  <Target> (3,903)
Integrin

>  <Form> (3,903)
free base

>  <CAS> (3,903)
99896-85-2

>  <URL> (3,903)
http://selleckchem.com/products/rgd-arg-gly-asp-peptides.html

$$$$
Plerixafor.cdx
csChFnd80/02212513432D

 36 38  0  0  0  0  0  0  0  0999 V2000
   12.2008    4.6170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700    6.1884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10 12  1  0  0  0  0
 13 11  2  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 16 15  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 28 19  1  0  0  0  0
 26 20  1  0  0  0  0
 21 23  1  0  0  0  0
 25 21  1  0  0  0  0
 22 24  1  0  0  0  0
 27 22  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 34  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,904)
8145

>  <Formula> (3,904)
C28H54N8

>  <MolWeight> (3,904)
502.78196

>  <Cat> (3,904)
S8030

>  <Name> (3,904)
Plerixafor (AMD3100)

>  <Synonyms> (3,904)
JM 3100, SID791

>  <Target> (3,904)
CXCR,HIV

>  <Form> (3,904)
Free Base

>  <CAS> (3,904)
110078-46-1

>  <URL> (3,904)
http://selleckchem.com/products/plerixafor.html

$$$$
Pemirolast potassium.cdx
csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8493    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    3.7345    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    6.2107    5.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    3.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    5.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1714    4.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649    5.8696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1914    2.2957    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,905)
8146

>  <Formula> (3,905)
C10H7KN6O

>  <MolWeight> (3,905)
266.30048

>  <Cat> (3,905)
S4008

>  <Name> (3,905)
Pemirolast potassium

>  <Synonyms> (3,905)
BMY26517

>  <Target> (3,905)
Histamine Receptor

>  <Form> (3,905)
Potassium

>  <CAS> (3,905)
100299-08-9

>  <URL> (3,905)
http://selleckchem.com/products/pemirolast-bmy-26517-potassium.html

$$$$
Hexamethonium bromide.cdx
csChFnd80/02212513432D

 16 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629    0.2066    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    9.9897    2.6944    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,906)
8149

>  <Formula> (3,906)
C12H30Br2N2

>  <MolWeight> (3,906)
362.188

>  <Cat> (3,906)
S4069

>  <Name> (3,906)
Hexamethonium?Dibromide

>  <Synonyms> (3,906)
N/A

>  <Target> (3,906)
AChR

>  <Form> (3,906)
Bromide

>  <CAS> (3,906)
55-97-0

>  <URL> (3,906)
http://selleckchem.com/products/hexamethonium-bromide.html

$$$$
Flavoxate HCL.cdx
csChFnd80/02212513432D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.3783    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    4.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    6.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    7.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1964    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    8.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1964    6.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3947    4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    9.6972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3947    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   10.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   10.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   11.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   11.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   12.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789    9.7292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,907)
8150

>  <Formula> (3,907)
C24H26ClNO4

>  <MolWeight> (3,907)
427.92054

>  <Cat> (3,907)
S4027

>  <Name> (3,907)
Flavoxate HCl

>  <Synonyms> (3,907)
NSC-114649

>  <Target> (3,907)
AChR

>  <Form> (3,907)
hydrochloride

>  <CAS> (3,907)
3717-88-2

>  <URL> (3,907)
http://selleckchem.com/products/flavoxate-hcl.html

$$$$
Succinylcholine Chloride Dihydrate.cdx
csChFnd80/02212513432D

 24 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.2492    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448    5.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7350    5.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8808    6.1809    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    7.8746    4.7803    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,908)
8152

>  <Formula> (3,908)
C14H34Cl2N2O6

>  <MolWeight> (3,908)
397.33556

>  <Cat> (3,908)
S4121

>  <Name> (3,908)
Succinylcholine Chloride Dihydrate

>  <Synonyms> (3,908)
Suxamethonium Chloride Dihydrate

>  <Target> (3,908)
AChR

>  <Form> (3,908)
Chloride

>  <CAS> (3,908)
6101-15-1

>  <URL> (3,908)
http://selleckchem.com/products/succinylcholine-suxamethonium-chloride-dihydrate.html

$$$$
Terbutaline sulfate.cdx
csChFnd80/02212513432D

 37 36  0  0  0  0  0  0  0  0999 V2000
    8.9399   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274   11.2317    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1566   11.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274   12.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    8.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026   11.2317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5857   11.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901   11.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    9.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    9.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274    4.2073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1566    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5857    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901    4.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    2.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    7.3065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    6.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    8.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (3,909)
8153

>  <Formula> (3,909)
C24H40N2O10S

>  <MolWeight> (3,909)
548.6468

>  <Cat> (3,909)
S4127

>  <Name> (3,909)
Terbutaline Sulfate

>  <Synonyms> (3,909)
Terbutaline hemisulfate

>  <Target> (3,909)
Adrenergic Receptor

>  <Form> (3,909)
Sulfate

>  <CAS> (3,909)
23031-32-5

>  <URL> (3,909)
http://selleckchem.com/products/terbutaline-sulfate.html

$$$$
NVP-TAE684.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,910)
8154

>  <Formula> (3,910)
C30H40ClN7O3S

>  <MolWeight> (3,910)
614.2017

>  <Cat> (3,910)
S1108

>  <Name> (3,910)
TAE684 (NVP-TAE684)

>  <Synonyms> (3,910)
N/A

>  <Target> (3,910)
ALK,Apoptosis related

>  <Form> (3,910)
Free Base

>  <CAS> (3,910)
761439-42-3

>  <URL> (3,910)
http://selleckchem.com/products/NVP-TAE684.html

$$$$
SGX-523 .cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,911)
8155

>  <Formula> (3,911)
C18H13N7S

>  <MolWeight> (3,911)
359.40772

>  <Cat> (3,911)
S1112

>  <Name> (3,911)
SGX-523

>  <Synonyms> (3,911)
N/A

>  <Target> (3,911)
c-Met

>  <Form> (3,911)
free base

>  <CAS> (3,911)
1022150-57-7

>  <URL> (3,911)
http://selleckchem.com/products/SGX-523.html

$$$$
untitled.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,912)
8156

>  <Formula> (3,912)
C21H16N6O2S2

>  <MolWeight> (3,912)
448.52074

>  <Cat> (3,912)
S1118

>  <Name> (3,912)
XL147 analogue

>  <Synonyms> (3,912)
SAR245408

>  <Target> (3,912)
Apoptosis related,PI3K

>  <Form> (3,912)
Free Base

>  <CAS> (3,912)
956958-53-5

>  <URL> (3,912)
http://selleckchem.com/products/XL147.html

$$$$
s1023.cdx
csChFnd80/02212513432D

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   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0409    5.5720    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  3  0  0  0  0
 21 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,913)
8157

>  <Formula> (3,913)
C22H24ClN3O4

>  <MolWeight> (3,913)
429.89666

>  <Cat> (3,913)
S1023

>  <Name> (3,913)
Erlotinib (OSI-774) HCl

>  <Synonyms> (3,913)
CP358774, NSC 718781,OSI-774 HCl

>  <Target> (3,913)
Autophagy,EGFR

>  <Form> (3,913)
Hydrochloride

>  <CAS> (3,913)
183319-69-9

>  <URL> (3,913)
http://selleckchem.com/products/Erlotinib-Hydrochloride.html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/02212513432D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    8.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6701    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    4.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.3181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    2.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5561    2.7012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9084    2.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185    4.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1938    1.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2708    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6231    0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6130    1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2507    2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2372    3.9529    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8748    5.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5895    3.5906    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9888    1.1030    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,914)
8158

>  <Formula> (3,914)
C16H15BrClN5O4S

>  <MolWeight> (3,914)
488.7434

>  <Cat> (3,914)
S1205

>  <Name> (3,914)
PIK-75 HCl

>  <Synonyms> (3,914)
N/A

>  <Target> (3,914)
DNA-PK,PI3K

>  <Form> (3,914)
Hydrochloride

>  <CAS> (3,914)
372196-77-5

>  <URL> (3,914)
http://selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Imiquimod.cdx
csChFnd80/02212513432D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.7764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7646    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  5  1  0  0  0  0
  6 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,915)
8159

>  <Formula> (3,915)
C14H16N4

>  <MolWeight> (3,915)
240.30364

>  <Cat> (3,915)
S1211

>  <Name> (3,915)
Imiquimod (R-837)

>  <Synonyms> (3,915)
Aldara,R-837, S-26308

>  <Target> (3,915)
Immunology & Inflammation related

>  <Form> (3,915)
free base

>  <CAS> (3,915)
99011-02-6

>  <URL> (3,915)
http://selleckchem.com/products/Imiquimod.html

$$$$
Camptothecine.cdx
csChFnd80/02212513432D

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    1.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    1.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 18  1  6  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 13  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,916)
8160

>  <Formula> (3,916)
C20H16N2O4

>  <MolWeight> (3,916)
348.35204

>  <Cat> (3,916)
S1288

>  <Name> (3,916)
Camptothecin (NSC-100880)

>  <Synonyms> (3,916)
CPT, Campathecin, (S)-(+)-Camptothecin

>  <Target> (3,916)
ADC Cytotoxin,Apoptosis related,MicroRNA,Topoisomerase

>  <Form> (3,916)
Free Base

>  <CAS> (3,916)
7689-03-4

>  <URL> (3,916)
http://selleckchem.com/products/Camptothecine.html

$$$$
Oxibendazole.cdx
csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8329    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5073    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9024    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8097    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,917)
8161

>  <Formula> (3,917)
C12H15N3O3

>  <MolWeight> (3,917)
249.2658

>  <Cat> (3,917)
S1851

>  <Name> (3,917)
Oxibendazole

>  <Synonyms> (3,917)
N/A

>  <Target> (3,917)
Parasite

>  <Form> (3,917)
Free Base

>  <CAS> (3,917)
20559-55-1

>  <URL> (3,917)
http://selleckchem.com/products/oxibendazole.html

$$$$
Danofloxacin mesylate.cdx
csChFnd80/02212513432D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.2474    5.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337    4.7510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2577    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9512    4.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337    3.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567    5.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    7.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9930    7.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386    5.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1183    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537    2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567    6.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    8.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357    4.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8692    7.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842    7.5419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775    5.0749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9877    5.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0713    6.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8692    8.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507    4.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    5.6707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1863    5.0384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  5 11  1  0  0  0  0
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 10 11  1  0  0  0  0
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 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
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 18 27  1  1  0  0  0
 19 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  6  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (3,918)
8163

>  <Formula> (3,918)
C20H24FN3O6S

>  <MolWeight> (3,918)
453.4844632

>  <Cat> (3,918)
S3058

>  <Name> (3,918)
Danofloxacin Mesylate

>  <Synonyms> (3,918)
CP-76136-27

>  <Target> (3,918)
Bacterial

>  <Form> (3,918)
Mesylate

>  <CAS> (3,918)
119478-55-6

>  <URL> (3,918)
http://selleckchem.com/products/danofloxacin-mesylate.html

$$$$
Ellagic acid.cdx
csChFnd80/02212513432D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  6  2  0  0  0  0
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 16  1  2  0  0  0  0
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 16 18  1  0  0  0  0
  3 19  2  0  0  0  0
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 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (3,919)
8164

>  <Formula> (3,919)
C14H6O8

>  <MolWeight> (3,919)
302.19264

>  <Cat> (3,919)
S1327

>  <Name> (3,919)
Ellagic acid

>  <Synonyms> (3,919)
Elagostasine, Gallogen

>  <Target> (3,919)
Topoisomerase

>  <Form> (3,919)
free base

>  <CAS> (3,919)
476-66-4

>  <URL> (3,919)
http://selleckchem.com/products/Ellagic-acid.html

$$$$
Ketoconazole.cdx
csChFnd80/02212513432D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.3005   11.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    9.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428   10.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   12.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6864   14.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9718   12.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
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 34 29  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (3,920)
8165

>  <Formula> (3,920)
C26H28Cl2N4O4

>  <MolWeight> (3,920)
531.43092

>  <Cat> (3,920)
S1353

>  <Name> (3,920)
Ketoconazole (R 41400)

>  <Synonyms> (3,920)
R 41400

>  <Target> (3,920)
Androgen Receptor,Fungal,P450 (e.g. CYP17)

>  <Form> (3,920)
free base

>  <CAS> (3,920)
65277-42-1

>  <URL> (3,920)
http://selleckchem.com/products/Ketoconazole.html

$$$$
bms-707035.cdx
csChFnd80/02212513432D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.6406    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 18  1  0  0  0  0
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M  END
>  <Mol_ID> (3,921)
8166

>  <Formula> (3,921)
C18H11N3O2S

>  <MolWeight> (3,921)
333.36384

>  <Cat> (3,921)
S1360

>  <Name> (3,921)
GSK1059615

>  <Synonyms> (3,921)
N/A

>  <Target> (3,921)
mTOR,PI3K

>  <Form> (3,921)
Free Base

>  <CAS> (3,921)
958852-01-2

>  <URL> (3,921)
http://selleckchem.com/products/GSK1059615.html

$$$$
Marbofloxacin.cdx
csChFnd80/02212513432D

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 25 12  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,922)
8169

>  <Formula> (3,922)
C17H19FN4O4

>  <MolWeight> (3,922)
362.3555632

>  <Cat> (3,922)
S1464

>  <Name> (3,922)
Marbofloxacin

>  <Synonyms> (3,922)
N/A

>  <Target> (3,922)
Topoisomerase

>  <Form> (3,922)
free base

>  <CAS> (3,922)
115550-35-1

>  <URL> (3,922)
http://selleckchem.com/products/Marbofloxacin.html

$$$$
IRBESARTAN (irbesartan).cdx
csChFnd80/02212513432D

 32 36  0  0  0  0  0  0  0  0999 V2000
    6.8479    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4810    3.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 13  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,923)
8170

>  <Formula> (3,923)
C25H28N6O

>  <MolWeight> (3,923)
428.52942

>  <Cat> (3,923)
S1507

>  <Name> (3,923)
Irbesartan

>  <Synonyms> (3,923)
BMS-186295, SR-47436,APROVEL

>  <Target> (3,923)
Angiotensin Receptor

>  <Form> (3,923)
free base

>  <CAS> (3,923)
138402-11-6

>  <URL> (3,923)
http://selleckchem.com/products/Irbesartan(Avapro).html

$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/02212513432D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,924)
8171

>  <Formula> (3,924)
C16H18FN3O3

>  <MolWeight> (3,924)
319.3308232

>  <Cat> (3,924)
S1509

>  <Name> (3,924)
Norfloxacin

>  <Synonyms> (3,924)
MK-0366

>  <Target> (3,924)
Topoisomerase

>  <Form> (3,924)
free base

>  <CAS> (3,924)
70458-96-7

>  <URL> (3,924)
http://selleckchem.com/products/Norfloxacin(Norxacin).html

$$$$
CCT129202.cdx
csChFnd80/02212513432D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 20  1  0  0  0  0
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 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 30  2  0  0  0  0
M  END
>  <Mol_ID> (3,925)
8172

>  <Formula> (3,925)
C23H25ClN8OS

>  <MolWeight> (3,925)
497.0156

>  <Cat> (3,925)
S1519

>  <Name> (3,925)
CCT129202

>  <Synonyms> (3,925)
N/A

>  <Target> (3,925)
Aurora Kinase

>  <Form> (3,925)
Free Base

>  <CAS> (3,925)
942947-93-5

>  <URL> (3,925)
http://selleckchem.com/products/CCT129202.html

$$$$
Tripelennamine hydrochloride.cdx
csChFnd80/02212513432D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.8000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.7206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.0833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  3 18  1  0  0  0  0
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M  END
>  <Mol_ID> (3,926)
8173

>  <Formula> (3,926)
C16H22ClN3

>  <MolWeight> (3,926)
291.81898

>  <Cat> (3,926)
S3146

>  <Name> (3,926)
Tripelennamine HCl

>  <Synonyms> (3,926)
Pyribenzamine HCl

>  <Target> (3,926)
Histamine Receptor

>  <Form> (3,926)
HCl

>  <CAS> (3,926)
154-69-8

>  <URL> (3,926)
http://selleckchem.com/products/tripelennamine-hydrochloride.html

$$$$
RISPERIDONE (risperidone).cdx
csChFnd80/02212513432D

 30 34  0  0  0  0  0  0  0  0999 V2000
   12.6402    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6402    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4900    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2775    6.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2238    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0155    3.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0155    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1251    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (3,927)
8176

>  <Formula> (3,927)
C23H27FN4O2

>  <MolWeight> (3,927)
410.4844832

>  <Cat> (3,927)
S1615

>  <Name> (3,927)
Risperidone

>  <Synonyms> (3,927)
R-64766

>  <Target> (3,927)
5-HT Receptor

>  <Form> (3,927)
free base

>  <CAS> (3,927)
106266-06-2

>  <URL> (3,927)
http://selleckchem.com/products/Risperidone(Risperdal).html

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/02212513432D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 10 15  1  6  0  0  0
M  END
>  <Mol_ID> (3,928)
8178

>  <Formula> (3,928)
C10H13NO4

>  <MolWeight> (3,928)
211.21452

>  <Cat> (3,928)
S1642

>  <Name> (3,928)
Methyldopa

>  <Synonyms> (3,928)
N/A

>  <Target> (3,928)
5-HT Receptor,Adrenergic Receptor,Decarboxylase,Dopamine Receptor

>  <Form> (3,928)
free base

>  <CAS> (3,928)
555-30-6

>  <URL> (3,928)
http://selleckchem.com/products/Methyldopa(Aldomet).html

$$$$
DEMADEX (torsemide).cdx
csChFnd80/02212513432D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2494    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.9951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    8.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411    8.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  2  0  0  0  0
M  END
>  <Mol_ID> (3,929)
8179

>  <Formula> (3,929)
C16H20N4O3S

>  <MolWeight> (3,929)
348.42

>  <Cat> (3,929)
S1698

>  <Name> (3,929)
Torsemide

>  <Synonyms> (3,929)
AC-4464, JDL-464

>  <Target> (3,929)
Chloride Channel

>  <Form> (3,929)
free base

>  <CAS> (3,929)
56211-40-6

>  <URL> (3,929)
http://selleckchem.com/products/Torsemide(Demadex).html

$$$$
EPLERENONE (eplerenone).cdx
csChFnd80/02212513432D

 32 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    3.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4345    7.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693    7.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    9.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    2.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704    2.9803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
 12 20  1  1  0  0  0
 14 21  1  6  0  0  0
 10 21  1  6  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  1  0  0  0
 28 30  2  0  0  0  0
  9 31  1  1  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (3,930)
8180

>  <Formula> (3,930)
C24H30O6

>  <MolWeight> (3,930)
414.4914

>  <Cat> (3,930)
S1707

>  <Name> (3,930)
Eplerenone (CGP 30083)

>  <Synonyms> (3,930)
CGP 30083, SC-66110

>  <Target> (3,930)
Mineralocorticoid Receptor

>  <Form> (3,930)
free base

>  <CAS> (3,930)
107724-20-9

>  <URL> (3,930)
http://selleckchem.com/products/Eplerenone(Inspra).html

$$$$
Deferiprone.cdx
csChFnd80/02212513432D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,931)
8181

>  <Formula> (3,931)
C7H9NO2

>  <MolWeight> (3,931)
139.15186

>  <Cat> (3,931)
S4067

>  <Name> (3,931)
Deferiprone

>  <Synonyms> (3,931)
CP20

>  <Target> (3,931)
Others

>  <Form> (3,931)
Free Base

>  <CAS> (3,931)
30652-11-0

>  <URL> (3,931)
http://selleckchem.com/products/deferiprone.html

$$$$
Sodium butyrate.cdx
csChFnd80/02212513432D

  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (3,932)
8183

>  <Formula> (3,932)
C4H7NaO2

>  <MolWeight> (3,932)
110.08695

>  <Cat> (3,932)
S1999

>  <Name> (3,932)
Sodium butyrate

>  <Synonyms> (3,932)
NaB, Butanoic acid sodium salt

>  <Target> (3,932)
Apoptosis related,Autophagy,HDAC

>  <Form> (3,932)
Sodium Salt

>  <CAS> (3,932)
156-54-7

>  <URL> (3,932)
http://selleckchem.com/products/Sodium-butyrate.html

$$$$
Sodium orthovanadate.cdx
csChFnd80/02212513432D

  8  4  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.0951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1000    2.0951    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.0951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4780    1.1175    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.0780    1.1175    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.7780   -0.2825    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (3,933)
8184

>  <Formula> (3,933)
Na3O4V

>  <MolWeight> (3,933)
183.90841

>  <Cat> (3,933)
S2000

>  <Name> (3,933)
Sodium orthovanadate

>  <Synonyms> (3,933)
N/A

>  <Target> (3,933)
ATPase

>  <Form> (3,933)
Sodium Salt

>  <CAS> (3,933)
13721-39-6

>  <URL> (3,933)
http://selleckchem.com/products/Sodium-orthovanadate.html

$$$$
Taurine.cdx
csChFnd80/02212513432D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (3,934)
8185

>  <Formula> (3,934)
C2H7NO3S

>  <MolWeight> (3,934)
125.14688

>  <Cat> (3,934)
S2008

>  <Name> (3,934)
Taurine

>  <Synonyms> (3,934)
N/A

>  <Target> (3,934)
Others

>  <Form> (3,934)
free base

>  <CAS> (3,934)
107-35-7

>  <URL> (3,934)
http://selleckchem.com/products/Taurine.html

$$$$
Rheochrysidin.cdx
csChFnd80/02212513432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
  1 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,935)
8186

>  <Formula> (3,935)
C16H12O5

>  <MolWeight> (3,935)
284.26348

>  <Cat> (3,935)
S2395

>  <Name> (3,935)
Rheochrysidin

>  <Synonyms> (3,935)
Physcione

>  <Target> (3,935)
Anti-infection

>  <Form> (3,935)
Free Base

>  <CAS> (3,935)
521-61-9

>  <URL> (3,935)
http://selleckchem.com/products/Rheochrysidin-Physcione.html

$$$$
Fudosteine.cdx
csChFnd80/02212513432D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,936)
8187

>  <Formula> (3,936)
C6H13NO3S

>  <MolWeight> (3,936)
179.23732

>  <Cat> (3,936)
S2129

>  <Name> (3,936)
Fudosteine

>  <Synonyms> (3,936)
N/A

>  <Target> (3,936)
Others

>  <Form> (3,936)
free base

>  <CAS> (3,936)
13189-98-5

>  <URL> (3,936)
http://selleckchem.com/products/Fudosteine.html

$$$$
NEURONTIN (gabapentin).cdx
csChFnd80/02212513432D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (3,937)
8188

>  <Formula> (3,937)
C9H17NO2

>  <MolWeight> (3,937)
171.23678

>  <Cat> (3,937)
S2133

>  <Name> (3,937)
Gabapentin

>  <Synonyms> (3,937)
N/A

>  <Target> (3,937)
GABA Receptor

>  <Form> (3,937)
Free Base

>  <CAS> (3,937)
60142-96-3

>  <URL> (3,937)
http://selleckchem.com/products/Gabapentin(Neurontin).html

$$$$
R 788.cdx
csChFnd80/02212513432D

 42 43  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3115    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7364    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3011    3.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6489    1.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7406    9.0854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1571    9.0854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9489    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4506    4.8940    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  1  7  1  0  0  0  0
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  3 11  1  0  0  0  0
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 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
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 27 22  1  0  0  0  0
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 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (3,938)
8191

>  <Formula> (3,938)
C23H24FN6Na2O9P

>  <MolWeight> (3,938)
624.4231642

>  <Cat> (3,938)
S2206

>  <Name> (3,938)
Fostamatinib (R788) disodium

>  <Synonyms> (3,938)
Tamatinib Fosdium

>  <Target> (3,938)
Syk

>  <Form> (3,938)
Sodium Salt

>  <CAS> (3,938)
1025687-58-4

>  <URL> (3,938)
http://selleckchem.com/products/R788(Fostamatinib-disodium).html

$$$$
(-)-Huperzine A.cdx
csChFnd80/02212513432D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2889    4.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    4.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6513    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    6.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    7.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
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  3  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (3,939)
8192

>  <Formula> (3,939)
C15H18N2O

>  <MolWeight> (3,939)
242.31622

>  <Cat> (3,939)
S2251

>  <Name> (3,939)
(-)-Huperzine A (HupA)

>  <Synonyms> (3,939)
N/A

>  <Target> (3,939)
AChR,GluR

>  <Form> (3,939)
Free Base

>  <CAS> (3,939)
102518-79-6

>  <URL> (3,939)
http://selleckchem.com/products/(-)-Huperzine-A.html

$$$$
Diosmin.cdx
csChFnd80/02212513432D

 43 47  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.8830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 17 20  1  1  0  0  0
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 30 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
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 40 35  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (3,940)
8193

>  <Formula> (3,940)
C28H32O15

>  <MolWeight> (3,940)
608.54468

>  <Cat> (3,940)
S2292

>  <Name> (3,940)
Diosmin

>  <Synonyms> (3,940)
N/A

>  <Target> (3,940)
AhR

>  <Form> (3,940)
Free Base

>  <CAS> (3,940)
520-27-4

>  <URL> (3,940)
http://selleckchem.com/products/Diosmin.html

$$$$
Donepezil HCl.cdx
csChFnd80/02212513432D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.7927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2621    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7927    6.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2989    3.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8787    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,941)
8194

>  <Formula> (3,941)
C24H30ClNO3

>  <MolWeight> (3,941)
415.9529

>  <Cat> (3,941)
S2462

>  <Name> (3,941)
Donepezil HCl

>  <Synonyms> (3,941)
N/A

>  <Target> (3,941)
AChR

>  <Form> (3,941)
Hydrochloride

>  <CAS> (3,941)
120011-70-3

>  <URL> (3,941)
http://selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

$$$$
Itraconazole.cdx
csChFnd80/02212513432D

 49 55  0  0  0  0  0  0  0  0999 V2000
   13.1467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1897    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.3184    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4114    6.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0571    9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 13  7  1  0  0  0  0
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 17 20  1  0  0  0  0
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  8 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 35 31  1  0  0  0  0
 33 36  1  1  0  0  0
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 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
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 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 45  1  0  0  0  0
M  END
>  <Mol_ID> (3,942)
8195

>  <Formula> (3,942)
C35H38Cl2N8O4

>  <MolWeight> (3,942)
705.63342

>  <Cat> (3,942)
S2476

>  <Name> (3,942)
Itraconazole?(R 51211)

>  <Synonyms> (3,942)
R 51211

>  <Target> (3,942)
Autophagy,Fungal,Hedgehog/Smoothened,P450 (e.g. CYP17)

>  <Form> (3,942)
free base

>  <CAS> (3,942)
84625-61-6

>  <URL> (3,942)
http://selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
Neostigmine bromide.cdx
csChFnd80/02212513432D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4429    0.6951    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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M  END
>  <Mol_ID> (3,943)
8196

>  <Formula> (3,943)
C12H19BrN2O2

>  <MolWeight> (3,943)
303.19546

>  <Cat> (3,943)
S2490

>  <Name> (3,943)
Neostigmine Bromide

>  <Synonyms> (3,943)
N/A

>  <Target> (3,943)
AChR

>  <Form> (3,943)
Bromide

>  <CAS> (3,943)
114-80-7

>  <URL> (3,943)
http://selleckchem.com/products/Neostigmine-bromide(Prostigmin).html

$$$$
Salbutamol sulfate.cdx
csChFnd80/02212513432D

 22 21  0  0  0  0  0  0  0  0999 V2000
    6.0664    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
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  7  9  1  0  0  0  0
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 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
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 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,944)
8197

>  <Formula> (3,944)
C13H23NO7S

>  <MolWeight> (3,944)
337.38922

>  <Cat> (3,944)
S2507

>  <Name> (3,944)
Salbutamol Sulfate

>  <Synonyms> (3,944)
Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

>  <Target> (3,944)
Adrenergic Receptor

>  <Form> (3,944)
Sulfate

>  <CAS> (3,944)
51022-70-9

>  <URL> (3,944)
http://selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

$$$$
Methacycline hydrochloride.cdx
csChFnd80/02212513432D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4770    8.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 11  2  0  0  0  0
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 14  9  1  0  0  0  0
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 21 17  1  0  0  0  0
  3 22  1  0  0  0  0
 10 23  2  0  0  0  0
  7 24  2  0  0  0  0
 15 25  2  0  0  0  0
 19 26  2  0  0  0  0
  9 27  1  6  0  0  0
 14 28  1  6  0  0  0
 13 29  1  6  0  0  0
 18 30  1  6  0  0  0
 12 31  1  6  0  0  0
 11 32  1  0  0  0  0
  7  8  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,945)
8198

>  <Formula> (3,945)
C22H23ClN2O8

>  <MolWeight> (3,945)
478.87962

>  <Cat> (3,945)
S2527

>  <Name> (3,945)
Methacycline HCl

>  <Synonyms> (3,945)
Rondomycin

>  <Target> (3,945)
Antibiotics

>  <Form> (3,945)
Hydrochloride

>  <CAS> (3,945)
3963-95-9

>  <URL> (3,945)
http://selleckchem.com/products/Methacycline-hydrochloride-Physiomycine.html

$$$$
7-Aminocephalosporanic acid.cdx
csChFnd80/02212513432D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3865    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5990    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8072    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0196    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2278    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6443    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 12 13  1  0  0  0  0
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  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,946)
8199

>  <Formula> (3,946)
C10H12N2O5S

>  <MolWeight> (3,946)
272.27768

>  <Cat> (3,946)
S2530

>  <Name> (3,946)
7-Aminocephalosporanic acid

>  <Synonyms> (3,946)
N/A

>  <Target> (3,946)
Antibiotics

>  <Form> (3,946)
Free Base

>  <CAS> (3,946)
957-68-6

>  <URL> (3,946)
http://selleckchem.com/products/7-Aminocephalosporanic-acid.html

$$$$
LTX-315.cdx
csChFnd80/02212513432D

105112  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.5689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    6.5689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    8.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8238    8.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4611    6.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3990    3.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5786   13.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3312   13.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1571   13.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    4.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    4.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5736    3.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.1985    3.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 95101  2  0  0  0  0
101102  1  0  0  0  0
102103  2  0  0  0  0
103104  1  0  0  0  0
104105  2  0  0  0  0
105 95  1  0  0  0  0
M  END
>  <Mol_ID> (3,947)
8202

>  <Formula> (3,947)
C78H106N18O9

>  <MolWeight> (3,947)
1439.79144

>  <Cat> (3,947)
S8199

>  <Name> (3,947)
Ruxotemitide (LTX 315)

>  <Synonyms> (3,947)
Oncopore

>  <Target> (3,947)
Bcl-2

>  <Form> (3,947)
free base

>  <CAS> (3,947)
1345407-05-7

>  <URL> (3,947)
http://selleckchem.com/products/ltx-315.html

$$$$
S4575 Pralidoxime (chloride).cdx
csChFnd80/02212513432D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4173    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    1.3798    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4173    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    2.0747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    1.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    3.6536    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,948)
8205

>  <Formula> (3,948)
C7H9ClN2O

>  <MolWeight> (3,948)
172.61216

>  <Cat> (3,948)
S4575

>  <Name> (3,948)
Pralidoxime chloride

>  <Synonyms> (3,948)
2-PAM (chloride)

>  <Target> (3,948)
AChR

>  <Form> (3,948)
chloride

>  <CAS> (3,948)
51-15-0

>  <URL> (3,948)
http://selleckchem.com/products/pralidoxime-chloride.html

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/02212513432D

 14 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9497    5.4918    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.7043    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,949)
8208

>  <Formula> (3,949)
C6H15ClF2N2O3

>  <MolWeight> (3,949)
236.6447064

>  <Cat> (3,949)
S4582

>  <Name> (3,949)
Eflornithine (MDL-71782) hydrochloride hydrate

>  <Synonyms> (3,949)
Difluoromethylornithine hydrochloride hydrate, DFMO hydrochloride hydrate, RMI-71782 hydrochloride hydrate, ¦Á-difluoromethylornithine hydrochloride hydrate

>  <Target> (3,949)
Decarboxylase

>  <Form> (3,949)
hydrochloride hydrate

>  <CAS> (3,949)
96020-91-6

>  <URL> (3,949)
http://selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

$$$$
S4605 Folic acid.cdx
csChFnd80/02212513432D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 22  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (3,950)
8209

>  <Formula> (3,950)
C19H19N7O6

>  <MolWeight> (3,950)
441.39746

>  <Cat> (3,950)
S4605

>  <Name> (3,950)
Folic acid

>  <Synonyms> (3,950)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (3,950)
Vitamin

>  <Form> (3,950)
free base

>  <CAS> (3,950)
59-30-3

>  <URL> (3,950)
http://selleckchem.com/products/folic-acid.html

$$$$
S4606 Glutathione.cdx
csChFnd80/02212513432D

 20 19  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  1  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
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 10 12  2  0  0  0  0
  5 13  2  0  0  0  0
  3 14  1  0  0  0  0
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M  END
>  <Mol_ID> (3,951)
8210

>  <Formula> (3,951)
C10H17N3O6S

>  <MolWeight> (3,951)
307.32348

>  <Cat> (3,951)
S4606

>  <Name> (3,951)
Glutathione

>  <Synonyms> (3,951)
Isethion, Glutathion, Tathion, L-Glutathione reduced, GSH; ¦Ã-L-Glutamyl-L-cysteinyl-glycine

>  <Target> (3,951)
Glutathione

>  <Form> (3,951)
free base

>  <CAS> (3,951)
70-18-8

>  <URL> (3,951)
http://selleckchem.com/products/glutathione.html

$$$$
S4694 Alosetron Hydrochloride.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,952)
8211

>  <Formula> (3,952)
C17H19ClN4O

>  <MolWeight> (3,952)
330.81196

>  <Cat> (3,952)
S4694

>  <Name> (3,952)
Alosetron Hydrochloride

>  <Synonyms> (3,952)
GR 68755C, GR 68755, GR 68755X, Lotronex, GR-68755, GR68755

>  <Target> (3,952)
5-HT Receptor

>  <Form> (3,952)
hydrochloride

>  <CAS> (3,952)
122852-69-1

>  <URL> (3,952)
http://selleckchem.com/products/alosetron-hydrochloride.html

$$$$
S4671 Cefradine.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,953)
8213

>  <Formula> (3,953)
C16H19N3O4S

>  <MolWeight> (3,953)
349.40476

>  <Cat> (3,953)
S4671

>  <Name> (3,953)
Cefradine

>  <Synonyms> (3,953)
Cephradine, Sefril, Anspor, Cephradin, Velosef

>  <Target> (3,953)
Antibiotics

>  <Form> (3,953)
free base

>  <CAS> (3,953)
38821-53-3

>  <URL> (3,953)
http://selleckchem.com/products/cefradine.html

$$$$
BI-9564.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,954)
8217

>  <Formula> (3,954)
C20H23N3O3

>  <MolWeight> (3,954)
353.41492

>  <Cat> (3,954)
S8113

>  <Name> (3,954)
BI-9564

>  <Synonyms> (3,954)
N/A

>  <Target> (3,954)
Epigenetic Reader Domain

>  <Form> (3,954)
Free Base

>  <CAS> (3,954)
1883429-22-8

>  <URL> (3,954)
http://selleckchem.com/products/bi-9564.html

$$$$
GS-9620.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,955)
8218

>  <Formula> (3,955)
C22H30N6O2

>  <MolWeight> (3,955)
410.5126

>  <Cat> (3,955)
S7221

>  <Name> (3,955)
Vesatolimod (GS-9620)

>  <Target> (3,955)
TLR

>  <Form> (3,955)
Free Base

>  <CAS> (3,955)
1228585-88-3

>  <URL> (3,955)
http://selleckchem.com/products/gs-9620.html

$$$$
S4700 4-Aminobutyric acid.cdx
csChFnd80/02212513432D

  7  6  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,956)
8219

>  <Formula> (3,956)
C4H9NO2

>  <MolWeight> (3,956)
103.11976

>  <Cat> (3,956)
S4700

>  <Name> (3,956)
4-Aminobutyric acid (GABA)

>  <Synonyms> (3,956)
4-Aminobutanoic acid, GABA, Gamma-aminobutyric acid, Piperidic acid

>  <Target> (3,956)
GABA Receptor

>  <Form> (3,956)
free base

>  <CAS> (3,956)
56-12-2

>  <URL> (3,956)
http://selleckchem.com/products/4-aminobutyric-acid.html

$$$$
S4702 Sarcosine.cdx
csChFnd80/02212513432D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (3,957)
8220

>  <Formula> (3,957)
C3H7NO2

>  <MolWeight> (3,957)
89.09318

>  <Cat> (3,957)
S4702

>  <Name> (3,957)
Sarcosine

>  <Synonyms> (3,957)
N-methylglycine, Sarcosinic acid, Methylaminoacetic acid, Methylglycine

>  <Target> (3,957)
Amino acid transporter,GlyT,NMDAR

>  <Form> (3,957)
free base

>  <CAS> (3,957)
107-97-1

>  <URL> (3,957)
http://selleckchem.com/products/sarcosine.html

$$$$
Voreloxin  SNS-595.cdx
csChFnd80/02212513432D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    6.4229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    6.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.6710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0028    5.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6334    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    7.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    4.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9180    5.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7831    1.2138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 21 25  1  6  0  0  0
 20 26  1  1  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,958)
8222

>  <Formula> (3,958)
C18H20ClN5O4S

>  <MolWeight> (3,958)
437.9005

>  <Cat> (3,958)
S7518

>  <Name> (3,958)
Voreloxin (SNS-595) hydrochloride

>  <Synonyms> (3,958)
Vosaroxin

>  <Target> (3,958)
Topoisomerase

>  <Form> (3,958)
hydrochloride

>  <CAS> (3,958)
175519-16-1

>  <URL> (3,958)
http://selleckchem.com/products/voreloxin-sns-595.html

$$$$
S4740 Ferulic acid (sodium).cdx
csChFnd80/02212513432D

 15 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9362    2.0433    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,959)
8224

>  <Formula> (3,959)
C10H9NaO4

>  <MolWeight> (3,959)
216.16583

>  <Cat> (3,959)
S4740

>  <Name> (3,959)
Sodium ferulate

>  <Synonyms> (3,959)
Ferulic acid sodium salt

>  <Target> (3,959)
5-HT Receptor

>  <Form> (3,959)
Sodium salt

>  <CAS> (3,959)
24276-84-4

>  <URL> (3,959)
http://selleckchem.com/products/ferulic-acid-sodium.html

$$$$
S4741 Danshensu.cdx
csChFnd80/02212513432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.2214    2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254    2.1230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1962    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4175    2.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8293    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2214    4.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254    0.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  9  1  2  0  0  0  0
  2  6  2  0  0  0  0
  4  2  1  0  0  0  0
 12  2  1  0  0  0  0
  8  3  1  0  0  0  0
  3 13  1  6  0  0  0
 14  4  1  0  0  0  0
 10  4  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 11  7  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,960)
8225

>  <Formula> (3,960)
C9H10O5

>  <MolWeight> (3,960)
198.1727

>  <Cat> (3,960)
S4741

>  <Name> (3,960)
Danshensu

>  <Synonyms> (3,960)
Salvianic acid A

>  <Target> (3,960)
P450 (e.g. CYP17)

>  <Form> (3,960)
free base

>  <CAS> (3,960)
76822-21-4

>  <URL> (3,960)
http://selleckchem.com/products/danshensu.html

$$$$
AMD3465.cdx
csChFnd80/02212513432D

 36 32  0  0  0  0  0  0  0  0999 V2000
    4.8798    2.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    2.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    3.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0923    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3047    2.9377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7296    2.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9420    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1544    2.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1544    1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9420    0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7296    1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3669    0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5793    1.5377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1667    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3753    4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1640    5.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3764    6.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7725    6.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0569    5.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0468    4.7017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4406    3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2319    1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4433    0.8046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8348    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5693    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4445   24.7744    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   24.7744    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   15.0522    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   15.0522    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   24.3056   15.0522    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.7744    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  1  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 17 30  1  0  0  0  0
 16 17  1  0  0  0  0
 13 16  1  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,961)
8226

>  <Formula> (3,961)
C24H44Br6N6

>  <MolWeight> (3,961)
896.07036

>  <Cat> (3,961)
S2879

>  <Name> (3,961)
AMD3465 hexahydrobromide

>  <Synonyms> (3,961)
N/A

>  <Target> (3,961)
CXCR

>  <Form> (3,961)
HBr

>  <CAS> (3,961)
185991-07-5, 185991-24-6 (free base)

>  <URL> (3,961)
http://selleckchem.com/products/amd3465.html

$$$$
DAPTA.cdx
csChFnd80/02212513432D

 64 64  0  0  0  0  0  0  0  0999 V2000
   23.0363    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0363    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    7.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4517    5.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,962)
8227

>  <Formula> (3,962)
C35H56N10O15

>  <MolWeight> (3,962)
856.87714

>  <Cat> (3,962)
S8501

>  <Name> (3,962)
Adaptavir (DAPTA)

>  <Synonyms> (3,962)
D-Ala-peptide T-amide, peptide T

>  <Target> (3,962)
CCR

>  <Form> (3,962)
free base

>  <CAS> (3,962)
106362-34-9

>  <URL> (3,962)
http://selleckchem.com/products/dapta.html

$$$$
AZD5582.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,963)
8228

>  <Formula> (3,963)
C58H78N8O8

>  <MolWeight> (3,963)
1015.28872

>  <Cat> (3,963)
S7362

>  <Name> (3,963)
AZD5582

>  <Synonyms> (3,963)
N/A

>  <Target> (3,963)
Apoptosis related,IAP

>  <Form> (3,963)
free base

>  <CAS> (3,963)
1258392-53-8

>  <URL> (3,963)
http://selleckchem.com/products/azd5582.html

$$$$
AUNP-12.cdx
csChFnd80/02212513432D

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PD-1/PD-L1

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free base

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1353563-85-5

>  <URL> (3,964)
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>  <Name> (3,965)
TAK-659

>  <Synonyms> (3,965)
N/A

>  <Target> (3,965)
FLT3,Syk

>  <Form> (3,965)
hydrochloride

>  <CAS> (3,965)
1952251-28-3

>  <URL> (3,965)
http://selleckchem.com/products/tak-659.html

$$$$
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M  END
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8232

>  <Formula> (3,966)
C23H35N9O8S

>  <MolWeight> (3,966)
597.6445

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S8454

>  <Name> (3,966)
ATN-161 (Ac-PHSCN-NH2)

>  <Synonyms> (3,966)
N/A

>  <Target> (3,966)
Integrin

>  <Form> (3,966)
free base

>  <CAS> (3,966)
262438-43-7

>  <URL> (3,966)
http://selleckchem.com/products/atn-161.html

$$$$
ROC-325.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (3,967)
8233

>  <Formula> (3,967)
C28H27ClN4OS

>  <MolWeight> (3,967)
503.05818

>  <Cat> (3,967)
S8527

>  <Name> (3,967)
ROC-325

>  <Synonyms> (3,967)
N/A

>  <Target> (3,967)
Autophagy

>  <Form> (3,967)
free base

>  <CAS> (3,967)
1859141-26-6

>  <URL> (3,967)
http://selleckchem.com/products/roc-325.html

$$$$
S3667 Imipenem.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,968)
8238

>  <Formula> (3,968)
C12H19N3O5S

>  <MolWeight> (3,968)
317.36136

>  <Cat> (3,968)
S3667

>  <Name> (3,968)
Imipenem

>  <Synonyms> (3,968)
N/A

>  <Target> (3,968)
¦Â-lactamase

>  <Form> (3,968)
hydrate

>  <CAS> (3,968)
74431-23-5

>  <URL> (3,968)
http://selleckchem.com/products/imipenem.html

$$$$
S3649 Ceftazidime.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (3,969)
8239

>  <Formula> (3,969)
C22H22N6O7S2

>  <MolWeight> (3,969)
546.57608

>  <Cat> (3,969)
S3649

>  <Name> (3,969)
Ceftazidime

>  <Synonyms> (3,969)
GR20263

>  <Target> (3,969)
Anti-infection,Selection Antibiotics for Transfected Cell

>  <Form> (3,969)
inner salt

>  <CAS> (3,969)
72558-82-8

>  <URL> (3,969)
http://selleckchem.com/products/ceftazidime.html

$$$$
S3662 Pirenzepine (dihydrochloride).cdx
csChFnd80/02212513432D

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    5.5068    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   13.3929    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.3929    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,970)
8240

>  <Formula> (3,970)
C19H23Cl2N5O2

>  <MolWeight> (3,970)
424.32422

>  <Cat> (3,970)
S3662

>  <Name> (3,970)
Pirenzepine dihydrochloride

>  <Synonyms> (3,970)
N/A

>  <Target> (3,970)
AChR

>  <Form> (3,970)
dihydrochloride

>  <CAS> (3,970)
29868-97-1

>  <URL> (3,970)
http://selleckchem.com/products/pirenzepine-dihydrochloride.html

$$$$
S3748 Acamprosate Calcium.cdx
csChFnd80/02212513432D

 12 10  0  0  0  0  0  0  0  0999 V2000
    7.2632    1.3510    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0504    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4523    0.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4523    2.0503    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8279    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    1.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    3.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0140    1.2993    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
A   12
?0.5Ca2+?
M  END
>  <Mol_ID> (3,971)
8244

>  <Formula> (3,971)
C5H10NO4RS-

>  <MolWeight> (3,971)
180.2022

>  <Cat> (3,971)
S3748

>  <Name> (3,971)
Acamprosate Calcium

>  <Synonyms> (3,971)
N-Acetylhomotaurine Calcium, calcium acetylhomotaurinate,N-acetylhomotaurinate

>  <Target> (3,971)
GABA Receptor

>  <Form> (3,971)
calcium salt

>  <CAS> (3,971)
77337-73-6

>  <URL> (3,971)
http://selleckchem.com/products/acamprosate-calcium.html

$$$$
S3614 Lupeol.cdx
csChFnd80/02212513432D

 35 39  0  0  0  0  0  0  0  0999 V2000
    7.2715    4.0554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2715    5.4553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0668    3.3506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4763    3.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571    2.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4763    6.1554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0668    6.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    4.0410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0808    1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    4.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    5.4696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7619    7.5363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8523    5.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    3.3219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8810    1.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7334    6.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1571    7.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334    8.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    1.9125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4236    4.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4715    8.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2762    9.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048    3.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    1.8982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2856    6.8602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4904    4.7555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179    4.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    4.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    0.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    2.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9140    4.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2 27  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  1  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  6  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 29  1  1  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 31  1  6  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,972)
8246

>  <Formula> (3,972)
C30H50O

>  <MolWeight> (3,972)
426.7174

>  <Cat> (3,972)
S3614

>  <Name> (3,972)
Lupeol

>  <Synonyms> (3,972)
(3¦Â,13¦Î)-Lup-20(29)-en-3-ol, Clerodol, Monogynol B, Fagarasterol, Farganasterol

>  <Target> (3,972)
Immunology & Inflammation related

>  <Form> (3,972)
free base

>  <CAS> (3,972)
545-47-1

>  <URL> (3,972)
http://selleckchem.com/products/lupeol.html

$$$$
S5131 Homotaurine.cdx
csChFnd80/02212513432D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,973)
8254

>  <Formula> (3,973)
C3H9NO3S

>  <MolWeight> (3,973)
139.17346

>  <Cat> (3,973)
S5131

>  <Name> (3,973)
Homotaurine

>  <Synonyms> (3,973)
Tramiprosate, Alzhemed, 3-Amino-1-propanesulfonic acid

>  <Target> (3,973)
GABA Receptor

>  <Form> (3,973)
free base

>  <CAS> (3,973)
3687-18-1

>  <URL> (3,973)
http://selleckchem.com/products/homotaurine.html

$$$$
S4791 S-allyl-L-cysteine.cdx
csChFnd80/02212513432D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (3,974)
8255

>  <Formula> (3,974)
C6H11NO2S

>  <MolWeight> (3,974)
161.22204

>  <Cat> (3,974)
S4791

>  <Name> (3,974)
S-allyl-L-cysteine

>  <Synonyms> (3,974)
S-Allylcysteine

>  <Target> (3,974)
Others

>  <Form> (3,974)
free base

>  <CAS> (3,974)
21593-77-1

>  <URL> (3,974)
http://selleckchem.com/products/s-allyl-l-cysteine.html

$$$$
S5136 Calcium folinate.cdx
csChFnd80/02212513432D

 36 37  0  0  0  0  0  0  0  0999 V2000
   17.6717    1.7626    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.6577    7.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747    6.3010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    8.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8747    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    9.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    9.1117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    7.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    4.9321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    8.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2948    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971    4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5095    7.0031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    6.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9559    7.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    4.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    6.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9500    4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    4.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    4.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810    4.9248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    2.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7944    4.2242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9583    4.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7569    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937    4.2115    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9583    6.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5603    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5538    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7585    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3408    0.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    4.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  2  0  0  0  0
 33 34  1  0  0  0  0
  7 36  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,975)
8257

>  <Formula> (3,975)
C20H21CaN7O7

>  <MolWeight> (3,975)
511.50144

>  <Cat> (3,975)
S5136

>  <Name> (3,975)
Calcium folinate

>  <Synonyms> (3,975)
Leucovorin calcium, Folinic acid calcium salt, Wellcovorin

>  <Target> (3,975)
DHFR

>  <Form> (3,975)
calcium salt

>  <CAS> (3,975)
1492-18-8

>  <URL> (3,975)
http://selleckchem.com/products/calcium-folinate.html

$$$$
S4786 S-Methyl-L-cysteine.cdx
csChFnd80/02212513432D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,976)
8258

>  <Formula> (3,976)
C4H9NO2S

>  <MolWeight> (3,976)
135.18476

>  <Cat> (3,976)
S4786

>  <Name> (3,976)
S-Methyl-L-cysteine

>  <Synonyms> (3,976)
S-Methylcysteine

>  <Target> (3,976)
Others

>  <Form> (3,976)
free base

>  <CAS> (3,976)
1187-84-4

>  <URL> (3,976)
http://selleckchem.com/products/s-methyl-l-cysteine.html

$$$$
GO-203.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,977)
8263

>  <Formula> (3,977)
C89H171F3N52O21S2

>  <MolWeight> (3,977)
2426.7710496

>  <Cat> (3,977)
S8674

>  <Name> (3,977)
GO-203

>  <Synonyms> (3,977)
N/A

>  <Target> (3,977)
Others

>  <Form> (3,977)
trifluoroacetate

>  <CAS> (3,977)
1222186-26-6

>  <URL> (3,977)
http://selleckchem.com/products/go-203.html

$$$$
S5249 Coptisine chloride.cdx
csChFnd80/02212513432D

 25 29  0  0  0  0  0  0  0  0999 V2000
    5.7918    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,978)
8269

>  <Formula> (3,978)
C19H14ClNO4

>  <MolWeight> (3,978)
355.77176

>  <Cat> (3,978)
S5249

>  <Name> (3,978)
Coptisine chloride

>  <Synonyms> (3,978)
Q-100696, NSC-119754

>  <Target> (3,978)
IDO/TDO

>  <Form> (3,978)
chloride

>  <CAS> (3,978)
6020-18-4

>  <URL> (3,978)
http://selleckchem.com/products/coptisine-chloride.html

$$$$
S5018 Mebhydrolin napadisylate.cdx
csChFnd80/02212513432D

 60 67  0  0  0  0  0  0  0  0999 V2000
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    4.8369   14.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8369    6.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4183    6.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    4.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0460    6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    4.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8436    0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2540    6.2980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0766    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4664    6.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039    0.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
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 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
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 25 30  2  0  0  0  0
 26 31  2  0  0  0  0
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 27 33  1  0  0  0  0
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 29 35  2  0  0  0  0
 29 36  2  0  0  0  0
 30 31  1  0  0  0  0
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 32 38  2  0  0  0  0
 32 39  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  2  0  0  0  0
 41 45  1  0  0  0  0
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 42 47  1  0  0  0  0
 43 48  1  0  0  0  0
 44 46  1  0  0  0  0
 44 49  1  0  0  0  0
 45 50  1  0  0  0  0
 46 51  1  0  0  0  0
 47 52  2  0  0  0  0
 48 53  1  0  0  0  0
 48 54  2  0  0  0  0
 49 55  1  0  0  0  0
 50 55  1  0  0  0  0
 51 56  2  0  0  0  0
 52 56  1  0  0  0  0
 53 57  2  0  0  0  0
 54 58  1  0  0  0  0
 55 59  1  0  0  0  0
 57 60  1  0  0  0  0
 58 60  2  0  0  0  0
M  END
>  <Mol_ID> (3,979)
8273

>  <Formula> (3,979)
C48H48N4O6S2

>  <MolWeight> (3,979)
841.04792

>  <Cat> (3,979)
S5018

>  <Name> (3,979)
Mebhydrolin napadisylate

>  <Synonyms> (3,979)
Diazoline, Diazolin, Incidal, Omeril

>  <Target> (3,979)
ADC Cytotoxin,Histamine Receptor

>  <Form> (3,979)
salt

>  <CAS> (3,979)
6153-33-9

>  <URL> (3,979)
http://selleckchem.com/products/mebhydrolin-napadisylate.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/02212513432D

 35 35  0  0  0  0  0  0  0  0999 V2000
   21.7944    4.8951    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2073    7.0895    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.7940    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    4.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7940    4.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0065    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2189    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    2.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6438    4.9059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5816    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0065    7.0059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3692    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9401    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9383    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    6.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4297    4.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 11  2  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 20  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
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 23 30  1  0  0  0  0
 21 23  1  0  0  0  0
 17 21  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,980)
8275

>  <Formula> (3,980)
C20H20N8Na2O5

>  <MolWeight> (3,980)
498.40294

>  <Cat> (3,980)
S5097

>  <Name> (3,980)
Methotrexate disodium

>  <Synonyms> (3,980)
N/A

>  <Target> (3,980)
Dehydrogenase,DHFR

>  <Form> (3,980)
disodium salt

>  <CAS> (3,980)
7413-34-5

>  <URL> (3,980)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5098 Gefitinib hydrochloride.cdx
csChFnd80/02212513432D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.9179    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1553    4.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9179    6.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6978    4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1553    2.7802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3793    4.8885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6935    7.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    7.0386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4783    4.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3677    2.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3793    6.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4881    6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2676    4.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5630    2.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3677    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859    7.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0378    4.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7527    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    6.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7527    0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6142    4.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2021    4.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146    2.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,981)
8282

>  <Formula> (3,981)
C22H25Cl2FN4O3

>  <MolWeight> (3,981)
483.3633032

>  <Cat> (3,981)
S5098

>  <Name> (3,981)
Gefitinib hydrochloride

>  <Synonyms> (3,981)
ZD1839 hydrochloride

>  <Target> (3,981)
EGFR

>  <Form> (3,981)
hydrochloride

>  <CAS> (3,981)
184475-55-6

>  <URL> (3,981)
http://selleckchem.com/products/gefitinib-hydrochloride.html

$$$$
bpV (HOpic).cdx
csChFnd80/02212513432D

 18 19  0  0  0  0  0  0  0  0999 V2000
   13.5013    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7137    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9261    1.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9261    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7137    3.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2576    1.3197    0.0000 V   0  1  0  0  0  0  0  0  0  0  0  0
   18.0805    2.4523    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.2576    3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    4.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5740    1.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2973    0.8461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.8603    0.0561    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.6374    1.5568    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.5711    0.8351    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7687    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7687    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,982)
8288

>  <Formula> (3,982)
C6H4K2NO8V

>  <MolWeight> (3,982)
347.23596

>  <Cat> (3,982)
S8651

>  <Name> (3,982)
bpV (HOpic)

>  <Synonyms> (3,982)
Bisperoxovanadium (HOpic)

>  <Target> (3,982)
PTEN

>  <Form> (3,982)
potassium

>  <CAS> (3,982)
722494-26-0

>  <URL> (3,982)
http://selleckchem.com/products/bpv-hopic.html

$$$$
S5137 O-Phospho-L-serine.cdx
csChFnd80/02212513432D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  7  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (3,983)
8290

>  <Formula> (3,983)
C3H8NO6P

>  <MolWeight> (3,983)
185.072481

>  <Cat> (3,983)
S5137

>  <Name> (3,983)
O-Phospho-L-serine

>  <Synonyms> (3,983)
Dexfosfoserine

>  <Target> (3,983)
GluR

>  <Form> (3,983)
free base

>  <CAS> (3,983)
407-41-0

>  <URL> (3,983)
http://selleckchem.com/products/o-phospho-l-serine.html

$$$$
S5384 UTP, Trisodium Salt.cdx
csChFnd80/02212513432D

 32 30  0  0  0  0  0  0  0  0999 V2000
   11.8308    6.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8308    7.8994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6979    5.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9489    5.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6136    8.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0507    8.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1209    4.3554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5023    4.3434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2832    6.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6187   10.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4012    7.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0411   10.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896    3.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3153    3.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   10.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984    3.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2358    1.1327    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6574    2.5305    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
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    2.3151    4.1271    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0244    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2439    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8780    0.8780    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,984)
8294

>  <Formula> (3,984)
C9H12N2Na3O15P3

>  <MolWeight> (3,984)
550.086573

>  <Cat> (3,984)
S5384

>  <Name> (3,984)
UTP Trisodium Salt

>  <Synonyms> (3,984)
N/A

>  <Target> (3,984)
DNA/RNA Synthesis

>  <Form> (3,984)
Trisodium salt

>  <CAS> (3,984)
19817-92-6

>  <URL> (3,984)
http://selleckchem.com/products/utp-trisodium-salt.html

$$$$
S5516 Ellagic Acid, Dihydrate.cdx
csChFnd80/02212513432D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6391    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    5.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    6.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    6.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    4.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    5.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    3.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    7.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4900    6.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7064    0.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  2  0  0  0  0
  9 11  1  0  0  0  0
 10 15  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,985)
8300

>  <Formula> (3,985)
C14H8O9

>  <MolWeight> (3,985)
320.20792

>  <Cat> (3,985)
S5516

>  <Name> (3,985)
Ellagic Acid hydrate

>  <Synonyms> (3,985)
N/A

>  <Target> (3,985)
Casein Kinase

>  <Form> (3,985)
monohydrate

>  <CAS> (3,985)
314041-08-2

>  <URL> (3,985)
http://selleckchem.com/products/ellagic-acid-hydrate.html

$$$$
S5524 Spermine, Tetrahydrochloride.cdx
csChFnd80/02212513432D

 18 13  0  0  0  0  0  0  0  0999 V2000
    7.2854    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816    0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    0.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.7382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8994    0.0893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    0.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1083    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3237    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5262    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7543    0.1274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   13.8728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   13.8728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9695   12.4728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   12.4728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,986)
8302

>  <Formula> (3,986)
C10H30Cl4N4

>  <MolWeight> (3,986)
348.184

>  <Cat> (3,986)
S5524

>  <Name> (3,986)
Spermine Tetrahydrochloride

>  <Synonyms> (3,986)
Gerontine tetrahydrochloride, Neuridine tetrahydrochloride, Musculamine tetrahydrochloride

>  <Target> (3,986)
Others

>  <Form> (3,986)
tetrahydrochloride

>  <CAS> (3,986)
306-67-2

>  <URL> (3,986)
http://selleckchem.com/products/spermine-tetrahydrochloride.html

$$$$
S5545 DL-Serine.cdx
csChFnd80/02212513432D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,987)
8303

>  <Formula> (3,987)
C3H7NO3

>  <MolWeight> (3,987)
105.09258

>  <Cat> (3,987)
S5545

>  <Name> (3,987)
DL-Serine

>  <Synonyms> (3,987)
N/A

>  <Target> (3,987)
PKM

>  <Form> (3,987)
salt

>  <CAS> (3,987)
302-84-1

>  <URL> (3,987)
http://selleckchem.com/products/dl-serine.html

$$$$
S5572 Azetidine-2-carboxylic acid.cdx
csChFnd80/02212513432D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.9900    2.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9900    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (3,988)
8306

>  <Formula> (3,988)
C4H7NO2

>  <MolWeight> (3,988)
101.10388

>  <Cat> (3,988)
S5572

>  <Name> (3,988)
Azetidine-2-carboxylic acid

>  <Synonyms> (3,988)
N/A

>  <Target> (3,988)
Others

>  <Form> (3,988)
free base

>  <CAS> (3,988)
2517-04-6

>  <URL> (3,988)
http://selleckchem.com/products/azetidine-2-carboxylic-acid.html

$$$$
S5584 Citronellol.cdx
csChFnd80/02212513432D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,989)
8307

>  <Formula> (3,989)
C10H20O

>  <MolWeight> (3,989)
156.2652

>  <Cat> (3,989)
S5584

>  <Name> (3,989)
Citronellol

>  <Synonyms> (3,989)
Dihydrogeraniol, (¡À)-¦Â-Citronellol

>  <Target> (3,989)
Apoptosis related,Caspase,RIP kinase,ROS,TNF-alpha

>  <Form> (3,989)
free base

>  <CAS> (3,989)
106-22-9

>  <URL> (3,989)
http://selleckchem.com/products/citronellol.html

$$$$
S5267 Nylidrin Hydrochloride.cdx
csChFnd80/02212513432D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0480    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3480    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.3480    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    0.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7504    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,990)
8318

>  <Formula> (3,990)
C19H26ClNO2

>  <MolWeight> (3,990)
335.86824

>  <Cat> (3,990)
S5267

>  <Name> (3,990)
Nylidrin Hydrochloride

>  <Synonyms> (3,990)
Buphenine HCl

>  <Target> (3,990)
Adrenergic Receptor

>  <Form> (3,990)
hydrochloride

>  <CAS> (3,990)
849-55-8

>  <URL> (3,990)
https://www.selleckchem.com/products/nylidrin-hydrochloride.html

$$$$
S5272 Toceranib phosphate.cdx
csChFnd80/02212513432D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.6282    8.7151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9877    8.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677    6.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    6.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905    7.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2801    6.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2801    4.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4926    6.9472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7050    6.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9174    6.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1299    6.2472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4089    6.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3456    5.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6457    4.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2763    4.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4603    5.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571    9.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943    7.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754   10.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    9.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    8.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    8.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    7.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    7.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889    9.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578   10.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    9.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259   10.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5952    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3952    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 10 11  1  0  0  0  0
  8  9  1  0  0  0  0
  4 16  1  0  0  0  0
  2 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 22 27  2  0  0  0  0
 20 28  2  0  0  0  0
 24 29  1  0  0  0  0
 18 21  2  0  0  0  0
  5 18  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,991)
8319

>  <Formula> (3,991)
C22H28FN4O6P

>  <MolWeight> (3,991)
494.4530842

>  <Cat> (3,991)
S5272

>  <Name> (3,991)
Toceranib phosphate

>  <Synonyms> (3,991)
Palladia, SU11654

>  <Target> (3,991)
PDGFR,VEGFR

>  <Form> (3,991)
phosphate

>  <CAS> (3,991)
874819-74-6

>  <URL> (3,991)
https://www.selleckchem.com/products/toceranib-phosphate.html

$$$$
S4653 L-Ornithine hydrochloride.cdx
csChFnd80/02212513432D

 10  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.2047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    3.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,992)
8322

>  <Formula> (3,992)
C5H13ClN2O2

>  <MolWeight> (3,992)
168.62192

>  <Cat> (3,992)
S4653

>  <Name> (3,992)
L-Ornithine hydrochloride

>  <Synonyms> (3,992)
(S)-2,5-Diaminopentanoic acid

>  <Target> (3,992)
Others

>  <Form> (3,992)
free base

>  <CAS> (3,992)
3184-13-2

>  <URL> (3,992)
https://www.selleckchem.com/products/l-ornithine-hydrochloride.html

$$$$
Lazertinib (YH25448,GNS-1480).cdx
csChFnd80/02212513432D

 41 45  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    4.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2095    7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3866    8.9950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9561   10.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9943    8.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7324    5.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3019    3.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6942    3.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5171    4.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9477    6.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5553    6.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
  8 12  1  0  0  0  0
 12 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37  8  1  0  0  0  0
  7 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  2  0  0  0  0
M  END
>  <Mol_ID> (3,993)
8323

>  <Formula> (3,993)
C30H34N8O3

>  <MolWeight> (3,993)
554.64276

>  <Cat> (3,993)
S8724

>  <Name> (3,993)
Lazertinib

>  <Synonyms> (3,993)
YH25448,GNS-1480

>  <Target> (3,993)
EGFR

>  <Form> (3,993)
free base

>  <CAS> (3,993)
1903008-80-9

>  <URL> (3,993)
http://selleckchem.com/products/lazertinib-yh25448-gns-1480.html

$$$$

csChFnd80/02212513432D

 57 60  0  0  0  0  0  0  0  0999 V2000
    8.8819   13.1669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4957   12.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311   11.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281   10.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137   12.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826   11.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    7.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740    7.6559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0384    6.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642    9.0530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    5.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921    8.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958    8.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    9.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6655    4.0147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4967    0.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7932    1.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9674    3.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5300    2.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2696   12.9815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6562   16.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4411   17.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
 18  9  1  0  0  0  0
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 38 41  1  0  0  0  0
 50 36  1  0  0  0  0
 50 51  1  1  0  0  0
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 37 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 53  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
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 15 20  1  0  0  0  0
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 27 28  2  0  0  0  0
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 29 33  1  0  0  0  0
 29 30  1  0  0  0  0
 32 34  2  0  0  0  0
 31 33  1  0  0  0  0
 31 32  1  0  0  0  0
 30 35  1  0  0  0  0
 31 35  1  6  0  0  0
M  END
>  <Mol_ID> (3,994)
8329

>  <Formula> (3,994)
C35H49N11O9S2

>  <MolWeight> (3,994)
831.96186

>  <Cat> (3,994)
P1011

>  <Name> (3,994)
Eptifibatide Acetate

>  <Synonyms> (3,994)
Mpr-Har-Gly-Asp-Trp-Pro-Cys-NH2

>  <Target> (3,994)
5-alpha Reductase

>  <Form> (3,994)
Acetate

>  <CAS> (3,994)
148031-34-9

>  <URL> (3,994)
http://selleckchem.com/products/eptifibatide-acetate.html

$$$$

csChFnd80/02212513432D

 68 70  0  0  0  0  0  0  0  0999 V2000
   10.2409    4.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8285    3.7332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4098    3.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1654    5.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4920    2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0548    4.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6037    4.1284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4098    1.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8285    6.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1721    1.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8480    3.5061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5784    5.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9748    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,995)
8330

>  <Formula> (3,995)
C43H67N11O12S2

>  <MolWeight> (3,995)
994.18858

>  <Cat> (3,995)
P1025

>  <Name> (3,995)
Atosiban Acetate

>  <Synonyms> (3,995)
c[Mpr-D-Tyr(OEt)-Ile-Thr-Asn-Cys]-Pro-Orn-Gly-NH2

>  <Form> (3,995)
Acetate

>  <CAS> (3,995)
90779-69-4

>  <URL> (3,995)
http://www.selleckchem.com/peptide/atosiban-acetate.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,996)
8331

>  <Formula> (3,996)
C145H240N44O48S2

>  <MolWeight> (3,996)
3431.8531

>  <Cat> (3,996)
P1030

>  <Name> (3,996)
Salmon Calcitonin Acetate

>  <Form> (3,996)
Acetate

>  <CAS> (3,996)
47931-85-1

>  <URL> (3,996)
http://www.selleckchem.com/peptide/salmon-calcitonin-acetate.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,997)
8333

>  <Formula> (3,997)
C52H75N13O14

>  <MolWeight> (3,997)
1106.2306

>  <Cat> (3,997)
P1085

>  <Name> (3,997)
Angiotensin II human Acetate

>  <Target> (3,997)
Angiotensin Receptor

>  <Form> (3,997)
Acetate

>  <CAS> (3,997)
68521-88-0

>  <URL> (3,997)
https://www.selleckchem.com/products/angiotensin-ii-human-acetate.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,998)
8334

>  <Formula> (3,998)
C48H68N14O14S2

>  <MolWeight> (3,998)
1129.26892

>  <Cat> (3,998)
P1084

>  <Name> (3,998)
Desmopressin Acetate

>  <Synonyms> (3,998)
N/A

>  <Target> (3,998)
Vasopressin Receptor

>  <Form> (3,998)
Acetate

>  <CAS> (3,998)
62288-83-9

>  <URL> (3,998)
https://www.selleckchem.com/products/desmopressin-acetate-.html

$$$$
Azasetron hydrochloride.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (3,999)
8335

>  <Formula> (3,999)
C17H21Cl2N3O3

>  <MolWeight> (3,999)
386.27294

>  <Cat> (3,999)
S2106

>  <Name> (3,999)
Azasetron HCl

>  <Synonyms> (3,999)
Y-25130 HCl

>  <Target> (3,999)
5-HT Receptor

>  <Form> (3,999)
HCl

>  <CAS> (3,999)
123040-16-4

>  <URL> (3,999)
http://selleckchem.com/products/azasetron-hcl.html

$$$$
S9067 Pseudoprotodioscin.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (4,000)
8349

>  <Formula> (4,000)
C51H82O21

>  <MolWeight> (4,000)
1031.18418

>  <Cat> (4,000)
S9067

>  <Name> (4,000)
Pseudoprotodioscin

>  <Synonyms> (4,000)
OP31761

>  <Target> (4,000)
Immunology & Inflammation related,MicroRNA,SREBP

>  <Form> (4,000)
free base

>  <CAS> (4,000)
102115-79-7

>  <URL> (4,000)
https://www.selleckchem.com/products/pseudoprotodioscin.html

$$$$
S9081 Anemoside B4.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (4,001)
8351

>  <Formula> (4,001)
C59H96O26

>  <MolWeight> (4,001)
1221.37794

>  <Cat> (4,001)
S9081

>  <Name> (4,001)
Anemoside B4

>  <Synonyms> (4,001)
Pulchinenoside B4, Chinensioside A, Pulchinenoside C, Pulsatilla saponin B4

>  <Target> (4,001)
Others

>  <Form> (4,001)
Salt

>  <CAS> (4,001)
129741-57-7

>  <URL> (4,001)
https://www.selleckchem.com/products/anemoside-b4.html

$$$$
S9246 Tiliroside.cdx
csChFnd80/02212513432D

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>  <Mol_ID> (4,002)
8353

>  <Formula> (4,002)
C30H26O13

>  <MolWeight> (4,002)
594.51964

>  <Cat> (4,002)
S9246

>  <Name> (4,002)
Tiliroside

>  <Target> (4,002)
Immunology & Inflammation related

>  <Form> (4,002)
free base

>  <CAS> (4,002)
20316-62-5

>  <URL> (4,002)
https://www.selleckchem.com/products/tiliroside.html

$$$$
S9257 Acetylshikonin.cdx
csChFnd80/02212513432D

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M  END
>  <Mol_ID> (4,003)
8354

>  <Formula> (4,003)
C18H18O6

>  <MolWeight> (4,003)
330.33192

>  <Cat> (4,003)
S9257

>  <Name> (4,003)
Acetylshikonin

>  <Target> (4,003)
P450 (e.g. CYP17)

>  <Form> (4,003)
free base

>  <CAS> (4,003)
24502-78-1

>  <URL> (4,003)
https://www.selleckchem.com/products/acetylshikonin.html

$$$$
P1017 Octreotide Acetate.cdx
csChFnd80/02212513432D

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   13.3140    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,004)
8355

>  <Formula> (4,004)
C49H66N10O10S2

>  <MolWeight> (4,004)
1019.23934

>  <Cat> (4,004)
P1017

>  <Name> (4,004)
Octreotide (SMS 201-995) acetate

>  <Synonyms> (4,004)
D-Phe-c[Cys-Phe-D-Trp-Lys-Thr-Cys]-Thr-ol

>  <Form> (4,004)
Acetate

>  <CAS> (4,004)
79517-01-4

>  <URL> (4,004)
http://selleckchem.com/products/octreotide-acetate.html

$$$$
S5533 Tobramycin sulfate.cdx
csChFnd80/02212513432D

 93 92  0  0  0  0  0  0  0  0999 V2000
   10.9038   16.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5020   10.7620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7723    6.5524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225    6.5577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6572    9.3550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030    7.6695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9861   10.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9526   17.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9526   14.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3526   15.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6984   11.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0984   11.0250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.0984   12.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0984    9.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4984   11.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6984    6.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0984    6.0667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.0984    7.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0984    4.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4984    6.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6255    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0255    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.0255    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0255    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4255    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  6  0  0  0
  5  8  1  6  0  0  0
  9 10  1  0  0  0  0
  6  9  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  1  0  0  0
 27 28  1  0  0  0  0
 25 27  1  6  0  0  0
 22 29  1  1  0  0  0
 19 21  1  0  0  0  0
 14 19  1  1  0  0  0
 17 30  1  6  0  0  0
 15 31  1  6  0  0  0
 12 11  1  1  0  0  0
  2 11  1  0  0  0  0
  4 32  1  1  0  0  0
 21 33  1  6  0  0  0
  2 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 45  1  0  0  0  0
 42 46  1  6  0  0  0
 44 47  1  6  0  0  0
 48 49  1  0  0  0  0
 45 48  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 51 56  1  0  0  0  0
 52 57  1  6  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 59 64  1  0  0  0  0
 63 65  1  1  0  0  0
 66 67  1  0  0  0  0
 64 66  1  6  0  0  0
 61 68  1  1  0  0  0
 58 60  1  0  0  0  0
 53 58  1  1  0  0  0
 56 69  1  6  0  0  0
 54 70  1  6  0  0  0
 51 50  1  1  0  0  0
 41 50  1  0  0  0  0
 43 71  1  1  0  0  0
 60 72  1  6  0  0  0
 41 73  1  1  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 75 77  2  0  0  0  0
 75 78  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 80 82  2  0  0  0  0
 80 83  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  2  0  0  0  0
 85 87  2  0  0  0  0
 85 88  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  2  0  0  0  0
 90 92  2  0  0  0  0
 90 93  1  0  0  0  0
M  END
>  <Mol_ID> (4,005)
8356

>  <Formula> (4,005)
C36H84N10O38S5

>  <MolWeight> (4,005)
1425.42136

>  <Cat> (4,005)
S5533

>  <Name> (4,005)
Tobramycin sulfate

>  <Target> (4,005)
Antibiotics,Bacterial

>  <Form> (4,005)
free base

>  <CAS> (4,005)
49842-07-1

>  <URL> (4,005)
https://www.selleckchem.com/products/tobramycin-sulfate.html

$$$$
S5577 6-Biopterin.cdx
csChFnd80/02212513432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.7999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2744    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 14 16  1  0  0  0  0
 14 17  1  6  0  0  0
  8  4  1  0  0  0  0
M  END
>  <Mol_ID> (4,006)
8359

>  <Formula> (4,006)
C9H11N5O3

>  <MolWeight> (4,006)
237.21534

>  <Cat> (4,006)
S5577

>  <Name> (4,006)
6-Biopterin

>  <Synonyms> (4,006)
L-Biopterin, L-Erythro-Biopterin

>  <Target> (4,006)
NOS

>  <Form> (4,006)
free base

>  <CAS> (4,006)
22150-76-1

>  <URL> (4,006)
https://www.selleckchem.com/products/6-biopterin.html

$$$$
S5706 Edetate Trisodium.cdx
csChFnd80/02212513432D

 23 19  0  0  0  0  0  0  0  0999 V2000
    9.7210    4.2185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5139    3.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9387    3.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7102    5.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1458    4.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    6.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0891    3.4906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3636    3.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1350    5.6370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4817    7.7091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    5.5998    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0999    2.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3177    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643    3.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5247    2.1092    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6751    2.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    4.1627    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8125    5.6355    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1043    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.7708    2.1355    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Mol_ID> (4,007)
8361

>  <Formula> (4,007)
C10H13N2Na3O8

>  <MolWeight> (4,007)
358.18813

>  <Cat> (4,007)
S5706

>  <Name> (4,007)
Edetate Trisodium

>  <Synonyms> (4,007)
EDTA Trisodium, ethylenediaminetetraacetic acid Trisodium

>  <Target> (4,007)
Others

>  <Form> (4,007)
free base

>  <CAS> (4,007)
150-38-9

>  <URL> (4,007)
https://www.selleckchem.com/products/edetate-trisodium.html

$$$$
S5660 Clodronate disodium tetrahydrate.cdx
csChFnd80/02212513432D

 17 10  0  0  0  0  0  0  0  0999 V2000
    0.7092    4.9638    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.9425    0.0317    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.1644    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951    3.6835    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2626    1.7693    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1205    1.1468    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.9736    1.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673    0.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8774    3.9246    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.8875    2.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    4.9146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8674    4.9146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   25.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   25.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   15.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  3  6  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (4,008)
8362

>  <Formula> (4,008)
CH10Cl2Na2O10P2

>  <MolWeight> (4,008)
360.917162

>  <Cat> (4,008)
S5660

>  <Name> (4,008)
Clodronate disodium tetrahydrate

>  <Synonyms> (4,008)
clodronic acid disodium tetrahydrate

>  <Target> (4,008)
Others

>  <Form> (4,008)
free base

>  <CAS> (4,008)
88416-50-6

>  <URL> (4,008)
https://www.selleckchem.com/products/clodronate-disodium-tetrahydrate.html

$$$$
S9353 L-serine.cdx
csChFnd80/02212513432D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4165    1.4032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6280    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    1.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    3.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (4,009)
8364

>  <Formula> (4,009)
C3H7NO3

>  <MolWeight> (4,009)
105.09258

>  <Cat> (4,009)
S9353

>  <Name> (4,009)
L-serine

>  <Target> (4,009)
Others

>  <Form> (4,009)
free base

>  <CAS> (4,009)
56-45-1

>  <URL> (4,009)
https://www.selleckchem.com/products/l-serine.html

$$$$

csChFnd80/02212513432D

  8  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.5125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    1.2125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3314    0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (4,010)
8367

>  <Formula> (4,010)
C4H7NO2S

>  <MolWeight> (4,010)
133.16888

>  <Cat> (4,010)
S4993

>  <Name> (4,010)
Timonacic

>  <Synonyms> (4,010)
Thiazolidine-4-carboxylic acid, Detoxepa, Hepalidine, 1,3-Thiazolidine-4-carboxylic acid

>  <Target> (4,010)
Others

>  <Form> (4,010)
Free Base

>  <CAS> (4,010)
444-27-9

>  <URL> (4,010)
http://www.selleckchem.com/products/timonacic.html

$$$$

csChFnd80/02212513432D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (4,011)
8368

>  <Formula> (4,011)
C3H7NO2

>  <MolWeight> (4,011)
89.09318

>  <Cat> (4,011)
S5526

>  <Name> (4,011)
¦Â-Alanine

>  <Synonyms> (4,011)
beta-Alanine, 3-Aminopropanoic acid

>  <Target> (4,011)
Others

>  <Form> (4,011)
Free Base

>  <CAS> (4,011)
107-95-9

>  <URL> (4,011)
http://www.selleckchem.com/products/beta-alanine.html

$$$$

csChFnd80/02212513432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1789    1.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (4,012)
8372

>  <Formula> (4,012)
C6H7N5O3

>  <MolWeight> (4,012)
197.15148

>  <Cat> (4,012)
S5677

>  <Name> (4,012)
Xanthopterin Hydrate

>  <Synonyms> (4,012)
N/A

>  <Target> (4,012)
Others

>  <Form> (4,012)
Hydrate

>  <CAS> (4,012)
5979-01-1

>  <URL> (4,012)
http://www.selleckchem.com/products/xanthopterin-hydrate.html

$$$$

csChFnd80/02212513432D

 10  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (4,013)
8382

>  <Formula> (4,013)
C4H11N3O3

>  <MolWeight> (4,013)
149.14844

>  <Cat> (4,013)
S6023

>  <Name> (4,013)
Creatine monohydrate

>  <Synonyms> (4,013)
Methylguanidoacetic acid monohydrate

>  <Target> (4,013)
Others

>  <Form> (4,013)
monohydrate

>  <CAS> (4,013)
6020-87-7

>  <URL> (4,013)
http://www.selleck.cn/products/creatine-monohydrate.html

$$$$

csChFnd80/02212513432D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
M  END
>  <Mol_ID> (4,014)
8397

>  <Formula> (4,014)
C3H5NO4

>  <MolWeight> (4,014)
119.0761

>  <Cat> (4,014)
S6129

>  <Name> (4,014)
Aminomalonic acid

>  <Synonyms> (4,014)
Aminomalonate, Aminopropanedioic acid

>  <Target> (4,014)
Others

>  <Form> (4,014)
free base

>  <CAS> (4,014)
1068-84-4

>  <URL> (4,014)
http://www.selleck.cn/products/aminomalonic-acid.html

$$$$

csChFnd80/02212513432D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (4,015)
8421

>  <Formula> (4,015)
C5H11NO2

>  <MolWeight> (4,015)
117.14634

>  <Cat> (4,015)
S6334

>  <Name> (4,015)
DL-Norvaline

>  <Synonyms> (4,015)
2-Aminopentanoic acid, H-DL-Nva-OH, 2-Aminovaleric acid, ¦Á-Aminopentanoic acid

>  <Target> (4,015)
Arginase

>  <Form> (4,015)
free base

>  <CAS> (4,015)
760-78-1

>  <URL> (4,015)
http://www.selleck.cn/products/dl-norvaline.html

$$$$

csChFnd80/02212513432D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6879    0.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  3 15  1  0  0  0  0
  7 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 18  1  0  0  0  0
  2 19  1  0  0  0  0
  1 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (4,016)
8422

>  <Formula> (4,016)
C18H20FN3O4

>  <MolWeight> (4,016)
361.3675032

>  <Cat> (4,016)
S1463

>  <Name> (4,016)
Ofloxacin

>  <Synonyms> (4,016)
DL8280

>  <Target> (4,016)
Topoisomerase

>  <Form> (4,016)
Free Base

>  <CAS> (4,016)
82419-36-1

>  <URL> (4,016)
http://www.selleck.cn/products/Ofloxacin(Floxin).html

$$$$

csChFnd80/02212513432D

 37 42  0  0  0  0  0  0  0  0999 V2000
    5.6055    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    3.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    3.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4552    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4552    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5339    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956    3.6906    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7110    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2804    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6727    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    8.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    6.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8717    6.0273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0799    6.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2881    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2881    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5006    3.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7130    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7130    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5006    6.7273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9212    3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    3.9298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    4.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    4.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    3.0025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912    1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    1.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    2.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  2  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 30  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (4,017)
8423

>  <Formula> (4,017)
C27H27N7O2S

>  <MolWeight> (4,017)
513.61398

>  <Cat> (4,017)
S2684

>  <Name> (4,017)
Pidnarulex (CX-5461)

>  <Synonyms> (4,017)
N/A

>  <Target> (4,017)
DNA/RNA Synthesis

>  <Form> (4,017)
Free Base

>  <CAS> (4,017)
1138549-36-6

>  <URL> (4,017)
http://www.selleck.cn/products/cx-5461.html

$$$$

csChFnd80/02212513432D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1928    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6786    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8911    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8911    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6786    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8910    6.2904    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   12.1036    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3160    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1036    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1036    5.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5285    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5285    5.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3160    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 10  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 16  1  0  0  0  0
 25 26  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 30 31  1  6  0  0  0
 23 32  1  6  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (4,018)
8425

>  <Formula> (4,018)
C20H18F2N3NaO5

>  <MolWeight> (4,018)
441.3605964

>  <Cat> (4,018)
S4642

>  <Name> (4,018)
Dolutegravir Sodium

>  <Synonyms> (4,018)
GSK-1349572A

>  <Target> (4,018)
Integrase

>  <Form> (4,018)
Sodium

>  <CAS> (4,018)
1051375-19-9

>  <URL> (4,018)
http://www.selleck.cn/products/dolutegravir-sodium.html

$$$$

csChFnd80/02212513432D

 48 52  0  0  0  0  0  0  0  0999 V2000
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   10.5057    2.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8899    2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8258    7.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3175    5.3191    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.4631    9.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3297    8.3893    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8415    6.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0097   10.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106    0.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824    2.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369    8.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5768    3.6518    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.5389    5.2991    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.5010    8.4127    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  4  9  1  0  0  0  0
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  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
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 12 20  1  0  0  0  0
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 13 22  1  0  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  2  0  0  0  0
 19 29  1  0  0  0  0
 20 31  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 23  1  0  0  0  0
 22 34  2  0  0  0  0
 22 35  1  0  0  0  0
 23 30  2  0  0  0  0
 26 36  2  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  0  0  0  0
 29 41  1  0  0  0  0
 29 32  2  0  0  0  0
 31 38  1  0  0  0  0
 32 42  1  0  0  0  0
 38 39  2  0  0  0  0
 39 43  1  0  0  0  0
 41 44  1  0  0  0  0
 43 45  2  0  0  0  0
  6 27  1  0  0  0  0
  6 14  1  0  0  0  0
 14 23  1  0  0  0  0
 30 19  1  0  0  0  0
M  END
>  <Mol_ID> (4,019)
8426

>  <Formula> (4,019)
C34H31CuN4Na3O6

>  <MolWeight> (4,019)
724.14845

>  <Cat> (4,019)
S6445

>  <Name> (4,019)
Chlorophyllin (sodium copper salt)

>  <Synonyms> (4,019)
N/A

>  <Target> (4,019)
Others

>  <Form> (4,019)
sodium copper salt

>  <CAS> (4,019)
11006-34-1

>  <URL> (4,019)
http://www.selleck.cn/products/chlorophyllin.html

$$$$

csChFnd80/02212513432D

 40 44  0  0  0  0  0  0  0  0999 V2000
    3.1335    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    6.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    8.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1957    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6206    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6206    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
  3 14  1  0  0  0  0
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 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 23 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 28  1  0  0  0  0
 13 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 13  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 39 34  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (4,020)
8431

>  <Formula> (4,020)
C31H39N7O2

>  <MolWeight> (4,020)
541.68706

>  <Cat> (4,020)
S7164

>  <Name> (4,020)
GSK343

>  <Synonyms> (4,020)
N/A

>  <Target> (4,020)
Autophagy,EZH1/2,Histone Methyltransferase

>  <Form> (4,020)
Free Base

>  <CAS> (4,020)
1346704-33-3

>  <URL> (4,020)
http://www.selleck.cn/products/gsk343.html

$$$$

csChFnd80/02212513432D

 40 44  0  0  0  0  0  0  0  0999 V2000
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    9.6995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  7  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (4,021)
8432

>  <Formula> (4,021)
C29H39ClN7O2P

>  <MolWeight> (4,021)
584.092421

>  <Cat> (4,021)
S8229

>  <Name> (4,021)
Brigatinib (AP26113)

>  <Synonyms> (4,021)
N/A

>  <Target> (4,021)
ALK,EGFR,FLT3,IGF-1R,ROS1

>  <Form> (4,021)
Free Base

>  <CAS> (4,021)
1197953-54-0

>  <URL> (4,021)
http://www.selleck.cn/products/brigatinib-ap26113.html

$$$$

csChFnd80/02212513432D

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    7.0314    3.1053    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.2391    3.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0314    1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8171    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059    1.6922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861    1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861    3.1053    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    3.2456    1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8808    4.5181    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   13.0453    4.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8469    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9139    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5077    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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 10 11  1  0  0  0  0
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 32 33  2  0  0  0  0
 34 33  1  0  0  0  0
 33 36  1  0  0  0  0
 35 34  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (4,022)
9666

>  <Formula> (4,022)
C23H28GdN3Na2O11

>  <MolWeight> (4,022)
725.71146

>  <Cat> (4,022)
S6488

>  <Name> (4,022)
Gadoxetate sodium

>  <Synonyms> (4,022)
N/A

>  <Target> (4,022)
Others

>  <Form> (4,022)
sodium

>  <CAS> (4,022)
135326-22-6

>  <URL> (4,022)
http://www.selleck.cn/products/gadoxetate-sodium.html

$$$$

csChFnd80/02212513432D

 35 40  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8454    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 12  7  1  0  0  0  0
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 29 24  1  0  0  0  0
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M  END
>  <Mol_ID> (4,023)
9668

>  <Formula> (4,023)
C26H34N8O

>  <MolWeight> (4,023)
474.60116

>  <Cat> (4,023)
S8568

>  <Name> (4,023)
G1T38

>  <Synonyms> (4,023)
Lerociclib

>  <Target> (4,023)
CDK

>  <Form> (4,023)
free base

>  <CAS> (4,023)
1628256-23-4

>  <URL> (4,023)
http://www.selleck.cn/products/g1t38.html

$$$$

csChFnd80/02212513432D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 17 18  1  0  0  0  0
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 27 28  2  0  0  0  0
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M  END
>  <Mol_ID> (4,024)
9671

>  <Formula> (4,024)
C22H27N5O2

>  <MolWeight> (4,024)
393.48208

>  <Cat> (4,024)
S6642

>  <Name> (4,024)
Branaplam (LMI070)

>  <Synonyms> (4,024)
N/A

>  <Target> (4,024)
SMN

>  <Form> (4,024)
Free Base

>  <CAS> (4,024)
1562338-42-4

>  <URL> (4,024)
http://www.selleck.cn/products/branaplam-lmi070.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (4,025)
9674

>  <Formula> (4,025)
C78H108N18O21S2

>  <MolWeight> (4,025)
1697.93012

>  <Cat> (4,025)
P1039

>  <Name> (4,025)
Somatostatin Acetate

>  <Synonyms> (4,025)
Ala-Gly-Cys-Lys-Asn-Phe-Phe-Trp-Lys-Thr-Phe-Thr-Ser-Cys-OH(Cys3-Cys14)

>  <Target> (4,025)
5-alpha Reductase

>  <Form> (4,025)
Free Base

>  <CAS> (4,025)
38916-34-6

>  <URL> (4,025)
http://www.selleck.cn/products/somatostatin-acetate.html

$$$$
S5650 Sodium Hyaluronate.cdx
csChFnd80/02212513432D

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   12.0222    1.4031    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.2955    5.5756    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5067    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    0.1635    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  1  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  1  0  0  0
  7 10  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  6  0  0  0
 20 22  1  0  0  0  0
 22 26  1  1  0  0  0
 26 28  1  0  0  0  0
  4 29  1  1  0  0  0
A   30
n
M  END
>  <Mol_ID> (4,026)
9676

>  <Formula> (4,026)
C14H20NNaO11R

>  <MolWeight> (4,026)
401.29847

>  <Cat> (4,026)
S5650

>  <Name> (4,026)
Sodium Hyaluronate

>  <Target> (4,026)
Others

>  <Form> (4,026)
free base

>  <CAS> (4,026)
9067-32-7

>  <URL> (4,026)
https://www.selleckchem.com/products/sodium-hyaluronate.html

$$$$

csChFnd80/02212513432D

 38 39  0  0  0  0  0  0  0  0999 V2000
   13.3116    6.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1072    5.5367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3116    7.6393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0053    5.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    6.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1072    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8158    8.0919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1072    8.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7938    7.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6978    5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    3.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7134    9.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6978    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    6.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9259   10.6682    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    3.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6259    9.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1383   11.3682    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.2259   11.8807    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2887    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.6841    4.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    4.5364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0412   11.8402    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2650   11.3093    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.4687    9.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    6.9319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 34  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
  3 37  1  1  0  0  0
  2 38  1  1  0  0  0
M  END
>  <Mol_ID> (4,027)
9679

>  <Formula> (4,027)
C23H30Cl2NNa2O6P

>  <MolWeight> (4,027)
564.346701

>  <Cat> (4,027)
S2441

>  <Name> (4,027)
Estramustine phosphate sodium

>  <Synonyms> (4,027)
EMP, Emcyt, Estracyt

>  <Target> (4,027)
Microtubule Associated

>  <Form> (4,027)
phosphate sodium

>  <CAS> (4,027)
52205-73-9

>  <URL> (4,027)
http://www.selleck.cn/products/estramustine-phosphate-sodium.html

$$$$

csChFnd80/02212513432D

 74 77  0  0  0  0  0  0  0  0999 V2000
   19.4736    9.1077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9807   12.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6860    8.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151   17.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    6.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8639   18.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181    9.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   14.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3855    7.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1731    4.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1731   10.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0228    9.1077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8104    7.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0228   13.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5979   13.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1931   10.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2612    7.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5559   11.2123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8985    6.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6626   14.5685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 53 58  1  0  0  0  0
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 54 62  2  0  0  0  0
 55 64  1  0  0  0  0
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 63 67  1  0  0  0  0
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 70 71  1  1  0  0  0
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 71 72  1  0  0  0  0
 72 74  1  0  0  0  0
M  END
>  <Mol_ID> (4,028)
9683

>  <Formula> (4,028)
C49H71N9O16

>  <MolWeight> (4,028)
1042.13874

>  <Cat> (4,028)
S8670

>  <Name> (4,028)
Vipivotide tetraxetan (PSMA-617)

>  <Synonyms> (4,028)
N/A

>  <Target> (4,028)
Drug-Linker Conjugates for ADC

>  <Form> (4,028)
Free Base

>  <CAS> (4,028)
1702967-37-0

>  <URL> (4,028)
http://www.selleckchem.com/products/vipivotide-tetraxetan.html

$$$$

csChFnd80/02212513432D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   12.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
>  <Mol_ID> (4,029)
9691

>  <Formula> (4,029)
C19H18NO4+

>  <MolWeight> (4,029)
324.35052

>  <Cat> (4,029)
S3299

>  <Name> (4,029)
Demethyleneberberine

>  <Synonyms> (4,029)
DMB

>  <Target> (4,029)
AMPK,Interleukins,NF-¦ÊB,Peroxidases,TNF-alpha

>  <Form> (4,029)
free base

>  <CAS> (4,029)
25459-91-0

>  <URL> (4,029)
http://www.selleckchem.com/products/demethyleneberberine.html

$$$$

csChFnd80/02212513432D

 24 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462   11.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539   12.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   10.8525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7157    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    0.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (4,030)
9692

>  <Formula> (4,030)
C19H17NO4

>  <MolWeight> (4,030)
323.34258

>  <Cat> (4,030)
S3304

>  <Name> (4,030)
Stylopine

>  <Synonyms> (4,030)
(R,S)-Stylopine, Tetrahydrocoptisine

>  <Target> (4,030)
COX,Interleukins,NOS,PGES,TNF-alpha

>  <Form> (4,030)
free base

>  <CAS> (4,030)
4312-32-7

>  <URL> (4,030)
http://www.selleckchem.com/products/stylopine-trahydocoptisine-.html

$$$$

csChFnd80/02212513432D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918    0.5734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5392    2.3675    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8343    3.4686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9742    1.6925    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9945    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    2.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340    1.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290    2.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (4,031)
9695

>  <Formula> (4,031)
C8H13NO2

>  <MolWeight> (4,031)
155.19432

>  <Cat> (4,031)
S6894

>  <Name> (4,031)
BCH

>  <Synonyms> (4,031)
2-Aminobicyclo-(2,2,1)-heptane-2-carboxylic acid, LAT1-IN-1

>  <Target> (4,031)
Amino acid transporter,Apoptosis related

>  <Form> (4,031)
free base

>  <CAS> (4,031)
20448-79-7

>  <URL> (4,031)
http://www.selleckchem.com/products/bch.html

$$$$

csChFnd80/02212513432D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8517    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    1.3966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4226    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    3.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.0968    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7064    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    3.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8005    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (4,032)
9696

>  <Formula> (4,032)
C6H9N3O3

>  <MolWeight> (4,032)
171.15396

>  <Cat> (4,032)
S8620

>  <Name> (4,032)
6-Diazo-5-oxo-L-norleucine

>  <Synonyms> (4,032)
Diazooxonorleucine, 6-Diazo-5-oxo-L-nor-Leucine, L-6-Diazo-5-oxonorleucine, DON

>  <Target> (4,032)
Glutaminase

>  <Form> (4,032)
free base

>  <CAS> (4,032)
157-03-9

>  <URL> (4,032)
http://www.selleckchem.com/products/6-diazo-5-oxo-l-norleucine.html

$$$$

csChFnd80/02212513432D

152158  0  0  0  0  0  0  0  0999 V2000
   13.3368   16.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   16.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.8986   28.5849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   18.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   18.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5530   17.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   20.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0318   18.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   20.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8471   22.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8832   22.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   16.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   20.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   18.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3105   17.5742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2682   20.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   22.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   22.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6045   23.0796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   24.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2560   24.4503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6830   20.1053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   26.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4684   26.5503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   24.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6808   24.4503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9617   19.2759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1042   17.7173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8179    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851    4.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7694    4.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2747   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   12.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,033)
9697

>  <Formula> (4,033)
C97H144FN33O19S2

>  <MolWeight> (4,033)
2159.5193632

>  <Cat> (4,033)
S9665

>  <Name> (4,033)
Motixafortide (BL-8040)

>  <Synonyms> (4,033)
BKT140, TF 14016, 4-fluorobenzoyl, 4F-benzoyl-TN14003, T140

>  <Target> (4,033)
Apoptosis related,Bcl-2,CDK,CXCR,ERK,MicroRNA

>  <Form> (4,033)
free base

>  <CAS> (4,033)
664334-36-5

>  <URL> (4,033)
http://www.selleckchem.com/products/motixafortide-bl-8040-.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (4,034)
9699

>  <Formula> (4,034)
C203H331N63O53S

>  <MolWeight> (4,034)
4534.25554

>  <Cat> (4,034)
S8415

>  <Name> (4,034)
PACAP 1-38

>  <Synonyms> (4,034)
Pituitary Adenylate Cyclase Activating Polypeptide 38

>  <Target> (4,034)
cAMP

>  <Form> (4,034)
Free Base

>  <CAS> (4,034)
137061-48-4

>  <URL> (4,034)
https://www.selleckchem.com/products/pacap-1-38.html

$$$$

csChFnd80/02212513432D

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   14.5445   11.0635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7593   10.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9707   11.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1852   10.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3923   11.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3923   12.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1852   13.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9707   12.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117   13.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8182   12.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8182   11.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117   10.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5445   12.4512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3330    8.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6921   11.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6921   12.4512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4854   13.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4854   14.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785   15.2593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0589   14.5553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   13.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519   12.4512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8519   11.0635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330   10.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    8.9550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8519    8.2588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519    6.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    6.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    8.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    8.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067   10.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.4512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   11.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330   13.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330   14.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   12.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785   12.4512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785   16.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4854   17.3601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4854   18.7557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6921   19.4517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9069   18.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6921   20.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785   19.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   18.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785   20.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   17.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519    4.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949    2.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389    1.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037    0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020    1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327    2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6364    3.5839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    4.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6884    3.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9009    4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1091    3.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9009    6.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 25 32  2  0  0  0  0
 21 33  1  6  0  0  0
 20 34  2  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
  2 47  1  0  0  0  0
 47 48  2  0  0  0  0
 45 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 44 54  2  0  0  0  0
 42 55  1  1  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 41 58  2  0  0  0  0
 39 59  1  6  0  0  0
 59 60  1  0  0  0  0
 61 60  1  6  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  6  0  0  0
 61 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
 59 68  2  0  0  0  0
  1 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 74 73  2  0  0  0  0
 75 74  1  0  0  0  0
 70 75  2  0  0  0  0
 75 76  1  0  0  0  0
 77 76  1  0  0  0  0
 69 77  2  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  2  0  0  0  0
M  END
>  <Mol_ID> (4,035)
9700

>  <Formula> (4,035)
C56H73N11O12S2

>  <MolWeight> (4,035)
1156.37532

>  <Cat> (4,035)
P1088

>  <Name> (4,035)
Lanreotide acetate

>  <Synonyms> (4,035)
Laromustine, Angiopeptin, BIM 23014, BIM 23014C, BM 23014, Dermopeptin, Ipstyl, ITM-014, ITM-014T, Somatulina, Somatuline, Lanreotidum

>  <Target> (4,035)
GHSR

>  <Form> (4,035)
Acetate

>  <CAS> (4,035)
2378114-72-6

>  <URL> (4,035)
https://www.selleckchem.com/products/lanreotide-acetate.html

$$$$

csChFnd80/02212513432D

 12  9  0  0  0  0  0  0  0  0999 V2000
   10.7932    1.4389    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4389    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.0781    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5031    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2907    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4408    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0781    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6533    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4408    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  1  1  0  0  0
  4 11  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (4,036)
9703

>  <Formula> (4,036)
C5H6Na2O5

>  <MolWeight> (4,036)
192.07768

>  <Cat> (4,036)
S1325

>  <Name> (4,036)
L-2-Hydroxyglutaric acid disodium

>  <Synonyms> (4,036)
(S)-2-Hydroxyglutaric acid disodium, L-2-Hydroxyglutarate disodium, LGA, L-2HG

>  <Target> (4,036)
Histone Demethylase

>  <Form> (4,036)
Disodium

>  <CAS> (4,036)
63512-50-5

>  <URL> (4,036)
https://www.selleckchem.com/products/l-2-hydroxyglutaric-acid-disodium.html

$$$$

csChFnd80/02212513432D

  9  7  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.8560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.2561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    3.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  6  3  1  1  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (4,037)
9709

>  <Formula> (4,037)
C4H11BrN2O2

>  <MolWeight> (4,037)
199.04634

>  <Cat> (4,037)
S2996

>  <Name> (4,037)
L-DAB HBR

>  <Synonyms> (4,037)
L-Dab Hydrobromide, L-2,4-Diaminobutyric acid hydrobromide

>  <Target> (4,037)
GABA Receptor

>  <Form> (4,037)
Hydrobromide

>  <CAS> (4,037)
73143-97-2

>  <URL> (4,037)
https://www.selleckchem.com/products/ldab-hbr.html

$$$$

csChFnd80/02212513432D

 13 11  0  0  0  0  0  0  0  0999 V2000
    2.6587    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    2.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4781    0.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    2.6909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    5.3873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764    4.8453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122    3.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    4.0180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7438    3.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764    4.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090    3.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  9  6  1  1  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (4,038)
9713

>  <Formula> (4,038)
C6H12ClN3O3

>  <MolWeight> (4,038)
209.63078

>  <Cat> (4,038)
S3096

>  <Name> (4,038)
L-Histidine monohydrochloride monohydrate

>  <Synonyms> (4,038)
L-Histidine hydrochloride hydrate, H-His-OH.HCl.H2O

>  <Target> (4,038)
Others

>  <Form> (4,038)
Monohydrate

>  <CAS> (4,038)
5934-29-2

>  <URL> (4,038)
https://www.selleckchem.com/products/l-histidine-monohydrochloride-monohydrate.html

$$$$

csChFnd80/02212513432D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    4.1003    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (4,039)
9724

>  <Formula> (4,039)
C7H9ClN2O

>  <MolWeight> (4,039)
172.61216

>  <Cat> (4,039)
S3346

>  <Name> (4,039)
1-Methylnicotinamide chloride

>  <Synonyms> (4,039)
1-MNA, 3-Carbamoyl-1-methylpyridin-1-ium chloride, Trigonellamide chloride

>  <Target> (4,039)
Prostaglandin Receptor

>  <Form> (4,039)
Chloride

>  <CAS> (4,039)
1005-24-9

>  <URL> (4,039)
https://www.selleckchem.com/products/1-methylnicotinamide-chloride.html

$$$$

csChFnd80/02212513432D

 68 72  0  0  0  0  0  0  0  0999 V2000
    7.0098    9.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098    8.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2264    7.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4431    8.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4431    9.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2264   10.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8479    9.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5504    8.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049    9.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    8.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    6.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    6.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,040)
9729

>  <Formula> (4,040)
C52H72N8O8

>  <MolWeight> (4,040)
937.17688

>  <Cat> (4,040)
S6949

>  <Name> (4,040)
OTX008

>  <Synonyms> (4,040)
Calixarene 0118, PTX-008

>  <Target> (4,040)
Galectin

>  <Form> (4,040)
Free Base

>  <CAS> (4,040)
286936-40-1

>  <URL> (4,040)
https://www.selleckchem.com/products/otx008.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (4,041)
9732

>  <Formula> (4,041)
C8H18N2O3S

>  <MolWeight> (4,041)
222.30512

>  <Cat> (4,041)
S9728

>  <Name> (4,041)
BSO (L-Buthionine-(S,R)-sulfoximine)

>  <Synonyms> (4,041)
L-Buthionine sulfoximine, l-BSO

>  <Target> (4,041)
¦ÃGCS

>  <Form> (4,041)
Free Base

>  <CAS> (4,041)
83730-53-4

>  <URL> (4,041)
https://www.selleckchem.com/products/bso-l-buthionine-s-r-sulfoximine.html

$$$$

csChFnd80/02212513432D

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   31.0939   15.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6690   15.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8815   13.0482    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.0939   16.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6690   16.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2815   13.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4815   13.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8815   11.6482    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   29.8815   17.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8815   18.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
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 21 27  1  0  0  0  0
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 23 32  2  0  0  0  0
 25 33  2  0  0  0  0
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 27 35  2  0  0  0  0
 28 36  1  0  0  0  0
 29 37  1  0  0  0  0
 30 38  2  0  0  0  0
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 32 40  1  0  0  0  0
 33 41  1  0  0  0  0
 33 34  1  0  0  0  0
 35 42  1  0  0  0  0
 36 42  2  0  0  0  0
 37 38  1  0  0  0  0
 37 41  2  0  0  0  0
 39 43  1  0  0  0  0
 40 43  2  0  0  0  0
 41 44  1  0  0  0  0
 42 45  1  0  0  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 44 48  2  0  0  0  0
 47 49  2  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 53 56  1  0  0  0  0
 54 57  2  0  0  0  0
 55 58  1  0  0  0  0
 56 59  2  0  0  0  0
 56 60  2  0  0  0  0
 56 61  1  0  0  0  0
 57 62  1  0  0  0  0
 58 62  2  0  0  0  0
 62 63  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
 64 67  1  0  0  0  0
 65 68  2  0  0  0  0
 66 69  1  0  0  0  0
 67 70  2  0  0  0  0
 67 71  2  0  0  0  0
 67 72  1  0  0  0  0
 68 73  1  0  0  0  0
 69 73  2  0  0  0  0
 73 74  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  2  0  0  0  0
 75 78  1  0  0  0  0
 76 79  2  0  0  0  0
 77 80  1  0  0  0  0
 78 81  2  0  0  0  0
 78 82  2  0  0  0  0
 78 83  1  0  0  0  0
 79 84  1  0  0  0  0
 80 84  2  0  0  0  0
 84 85  1  0  0  0  0
 86 87  1  0  0  0  0
 86 88  2  0  0  0  0
 86 89  1  0  0  0  0
 87 90  2  0  0  0  0
 88 91  1  0  0  0  0
 89 92  2  0  0  0  0
 89 93  2  0  0  0  0
 89 94  1  0  0  0  0
 90 95  1  0  0  0  0
 91 95  2  0  0  0  0
 95 96  1  0  0  0  0
M  END
>  <Mol_ID> (4,042)
9738

>  <Formula> (4,042)
C72H66N8O12S4

>  <MolWeight> (4,042)
1363.60084

>  <Cat> (4,042)
P1202

>  <Name> (4,042)
TMPyP4 tosylate

>  <Synonyms> (4,042)
TMP 1363

>  <Target> (4,042)
G-quadruplex,Telomerase

>  <Form> (4,042)
Tosylate

>  <CAS> (4,042)
36951-72-1

>  <URL> (4,042)
http://www.selleckchem.com/products/tmpyp4-tosylate.html

$$$$

csChFnd80/02212513432D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.1312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.0930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    2.9224    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974    3.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719    1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    4.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1631    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0232    3.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
M  END
>  <Mol_ID> (4,043)
9758

>  <Formula> (4,043)
C5H10N2O7P2

>  <MolWeight> (4,043)
272.089622

>  <Cat> (4,043)
S1314

>  <Name> (4,043)
Zoledronic acid (ZOL 446)

>  <Synonyms> (4,043)
ZA, Zoledronate, CGP-4244, GP42446A, ZOL 446, Zometa, Zomera, Aclasta, Reclast

>  <Target> (4,043)
Apoptosis related,Autophagy,Ras,Rho

>  <Form> (4,043)
Free Base

>  <CAS> (4,043)
118072-93-8

>  <URL> (4,043)
http://www.selleckchem.com/products/Zoledronic-Acid.html

$$$$

csChFnd80/02212513432D

 26 30  0  0  0  0  0  0  0  0999 V2000
    0.8229    4.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 24  1  0  0  0  0
  2 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (4,044)
9781

>  <Formula> (4,044)
C21H18NO4+

>  <MolWeight> (4,044)
348.37192

>  <Cat> (4,044)
E0124

>  <Name> (4,044)
Chelerythrine

>  <Synonyms> (4,044)
Toddaline, Broussonpapyrine

>  <Target> (4,044)
Bcl-2,PKC

>  <Form> (4,044)
Free Base

>  <CAS> (4,044)
34316-15-9

>  <URL> (4,044)
http://www.selleckchem.com/products/chelerythrine.html

$$$$

csChFnd80/02212513432D

 96102  0  0  0  0  0  0  0  0999 V2000
   10.3794   20.8580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0939   20.1385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6068   20.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3794   22.2576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9474   20.8431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0939   18.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8181   19.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0939   23.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6068   23.0360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7047   20.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9474   22.2576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8181   17.9845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0626   20.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342   19.4838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7047   23.0028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0626   17.3315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6068   17.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3055   19.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823   20.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342   17.9845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3055   17.9528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0626   15.8986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953   19.4838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2823   17.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7047   17.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6312   17.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9374   16.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2242   15.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953   17.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098   20.1385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6304   19.4989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098   21.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304   18.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6712   11.9117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.3861   11.3219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.9563   11.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6712   13.2781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.2654   11.8471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.3861    9.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1177   10.5528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.5251   14.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9563   14.0146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0707   11.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2654   13.2781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.1177    9.2344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   33.3457   11.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7676   10.5528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.0707   13.9735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3457    8.4893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.9563    8.6130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.6398   10.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5894   11.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7676    9.2344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   34.6398    9.2344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   33.2807    7.0487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2802   10.5528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5894    8.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0707    8.6130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.8421    9.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2612    8.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5161    6.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2802    9.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1505   11.3219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1505   12.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0540   10.5528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5283    5.6896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2615    5.0034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    5.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5283    7.1225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1558    5.6490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2615    3.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0261    4.2490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2929    7.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.8753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1558    7.1225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0261    2.8660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1469    5.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    4.2490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8871    7.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1469    2.0966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    2.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4322    4.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    5.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    2.8660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4322    2.8253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1469    0.7633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    4.2490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.7581    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0626    1.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2293    2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828    6.3623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  6  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  1  0  0  0
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 34 36  1  6  0  0  0
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 35 38  1  0  0  0  0
 35 39  1  1  0  0  0
 40 36  1  0  0  0  0
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 37 42  1  1  0  0  0
 38 43  1  6  0  0  0
 38 44  1  0  0  0  0
 40 45  1  0  0  0  0
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 41 44  1  0  0  0  0
 47 43  1  0  0  0  0
 44 48  1  1  0  0  0
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 45 50  1  1  0  0  0
 46 51  1  0  0  0  0
 47 52  1  6  0  0  0
 47 53  1  0  0  0  0
 49 54  1  0  0  0  0
 49 55  1  6  0  0  0
 51 54  1  0  0  0  0
 56 52  1  0  0  0  0
 53 57  1  0  0  0  0
 53 58  1  6  0  0  0
 54 59  1  1  0  0  0
 54 60  1  0  0  0  0
 55 61  1  0  0  0  0
 56 62  1  0  0  0  0
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 67 70  1  0  0  0  0
 67 71  1  1  0  0  0
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 69 73  1  0  0  0  0
 69 74  1  1  0  0  0
 70 75  1  6  0  0  0
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 72 77  1  0  0  0  0
 72 78  1  1  0  0  0
 73 76  1  0  0  0  0
 79 75  1  0  0  0  0
 76 80  1  1  0  0  0
 77 81  1  0  0  0  0
 77 82  1  1  0  0  0
 78 83  1  0  0  0  0
 79 84  1  6  0  0  0
 79 85  1  0  0  0  0
 81 86  1  0  0  0  0
 81 87  1  6  0  0  0
 83 86  1  0  0  0  0
 88 84  1  0  0  0  0
 85 89  1  0  0  0  0
 85 90  1  6  0  0  0
 86 91  1  1  0  0  0
 86 92  1  0  0  0  0
 87 93  1  0  0  0  0
 88 94  1  0  0  0  0
 88 95  1  1  0  0  0
 89 94  1  0  0  0  0
 95 96  1  0  0  0  0
M  END
>  <Mol_ID> (4,045)
9787

>  <Formula> (4,045)
C60H123N15O21

>  <MolWeight> (4,045)
1390.70652

>  <Cat> (4,045)
S6289

>  <Name> (4,045)
Gentamicin

>  <Target> (4,045)
Antiviral

>  <Form> (4,045)
free base

>  <CAS> (4,045)
1403-66-3

>  <URL> (4,045)
http://www.selleckchem.com/products/gentamicin.html

$$$$

csChFnd80/02212513432D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (4,046)
9792

>  <Formula> (4,046)
C9H18O

>  <MolWeight> (4,046)
142.23862

>  <Cat> (4,046)
E0532

>  <Name> (4,046)
Menotropin

>  <Synonyms> (4,046)
Human Menopausal Gonadotrophin

>  <Target> (4,046)
Estrogen/progestogen Receptor

>  <Form> (4,046)
free base

>  <CAS> (4,046)
61489-71-2

>  <URL> (4,046)
http://www.selleckchem.com/products/menotropin.html

$$$$

csChFnd80/02212513432D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0623    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  9  3  1  1  0  0  0
  4 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (4,047)
9793

>  <Formula> (4,047)
C6H14N4O2

>  <MolWeight> (4,047)
174.20096

>  <Cat> (4,047)
E0654

>  <Name> (4,047)
D-Arginine

>  <Target> (4,047)
Decarboxylase

>  <Form> (4,047)
free base

>  <CAS> (4,047)
157-06-2

>  <URL> (4,047)
http://www.selleckchem.com/products/d-arginine.html

$$$$

csChFnd80/02212513432D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8514    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    1.3983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2771    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    1.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (4,048)
9798

>  <Formula> (4,048)
C6H13NO5

>  <MolWeight> (4,048)
179.17112

>  <Cat> (4,048)
E2638

>  <Name> (4,048)
Tricine

>  <Synonyms> (4,048)
N-[Tris(hydroxymethyl)methyl]glycine

>  <Target> (4,048)
Others

>  <Form> (4,048)
free base

>  <CAS> (4,048)
5704-04-1

>  <URL> (4,048)
http://www.selleckchem.com/products/tricine.html

$$$$

csChFnd80/02212513432D

 28 25  0  0  0  0  0  0  0  0999 V2000
    3.1678    2.2579    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.2122    1.1289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    0.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9445    3.3868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9892    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0337    5.6447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8864    3.4892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231    3.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784    2.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0337    3.3868    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0388    4.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9892    2.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228    4.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233    4.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    1.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9782    1.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2462    4.0867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511    4.9131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389    5.4256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    3.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2462    6.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8215    6.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1568    2.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0989    4.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6742    4.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8864    2.0893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9834    2.9548    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 23  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
A   28
.
M  END
>  <Mol_ID> (4,049)
9800

>  <Formula> (4,049)
C5H15N2O4PR

>  <MolWeight> (4,049)
198.157361

>  <Cat> (4,049)
E2688

>  <Name> (4,049)
Glufosinate-ammonium

>  <Synonyms> (4,049)
Glufosinate ammonium

>  <Target> (4,049)
Others

>  <Form> (4,049)
ammonium salt

>  <CAS> (4,049)
77182-82-2

>  <URL> (4,049)
http://www.selleckchem.com/products/glufosinate-ammonium.html

$$$$

csChFnd80/02212513432D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.0694    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    3.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  5  7  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (4,050)
9804

>  <Formula> (4,050)
C5H9N3O2

>  <MolWeight> (4,050)
143.14386

>  <Cat> (4,050)
E2830

>  <Name> (4,050)
Cyclocreatine

>  <Target> (4,050)
Others

>  <Form> (4,050)
free base

>  <CAS> (4,050)
35404-50-3

>  <URL> (4,050)
http://www.selleckchem.com/products/cyclocreatine.html

$$$$

csChFnd80/02212513432D

 60 60  0  0  0  0  0  0  0  0999 V2000
   10.8827    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3075    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,051)
9805

>  <Formula> (4,051)
C33H54N12O15

>  <MolWeight> (4,051)
858.85326

>  <Cat> (4,051)
P1137

>  <Name> (4,051)
Thymulin

>  <Synonyms> (4,051)
FTS

>  <Target> (4,051)
CCR,Interleukins

>  <Form> (4,051)
free base

>  <CAS> (4,051)
63958-90-7

>  <URL> (4,051)
http://www.selleckchem.com/products/thymulin.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (4,052)
9806

>  <Formula> (4,052)
C98H190N50O22S

>  <MolWeight> (4,052)
2452.944

>  <Cat> (4,052)
P1213

>  <Name> (4,052)
gp91ds-tat

>  <Target> (4,052)
NADPH-oxidase

>  <Form> (4,052)
free base

>  <URL> (4,052)
http://www.selleckchem.com/products/gp91ds-tat.html

$$$$
>  <Mol_ID> (4,053)
9811

>  <Cat> (4,053)
E0524

>  <Name> (4,053)
Spinosad

>  <Target> (4,053)
AChR,Anti-infection

>  <Form> (4,053)
free base

>  <CAS> (4,053)
168316-95-8

>  <URL> (4,053)
http://www.selleckchem.com/products/spinosad.html

$$$$

csChFnd80/02212513432D

 35 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,054)
9816

>  <Formula> (4,054)
C27H43NO2

>  <MolWeight> (4,054)
413.63582

>  <Cat> (4,054)
S3309

>  <Name> (4,054)
Solasodine

>  <Synonyms> (4,054)
Purapuridine, Solancarpidine, Solasodin, Salasodine, Salasdine

>  <Target> (4,054)
Akt,MicroRNA,MMP,PI3K

>  <Form> (4,054)
free base

>  <CAS> (4,054)
126-17-0

>  <URL> (4,054)
http://www.selleckchem.com/products/solasodine.html

$$$$

csChFnd80/02212513432D

 35 36  0  0  0  0  0  0  0  0999 V2000
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   12.4573    5.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
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 15 20  1  0  0  0  0
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 20 28  1  0  0  0  0
 22 24  1  0  0  0  0
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 29 32  1  0  0  0  0
 31 32  1  0  0  0  0
 14 33  1  1  0  0  0
 15 34  1  6  0  0  0
 13 35  1  6  0  0  0
M  END
>  <Mol_ID> (4,055)
9818

>  <Formula> (4,055)
C21H27Na2O8P

>  <MolWeight> (4,055)
484.387581

>  <Cat> (4,055)
S5961

>  <Name> (4,055)
Prednisolone disodium phosphate

>  <Synonyms> (4,055)
Hydeltrasol, Prednisolone 21-phosphate disodium

>  <Target> (4,055)
Anti-infection

>  <Form> (4,055)
Phosphate

>  <CAS> (4,055)
125-02-0

>  <URL> (4,055)
http://www.selleckchem.com/products/prednisolone-disodium-phosphate.html

$$$$

csChFnd80/02212513432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.1249    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,056)
9825

>  <Formula> (4,056)
C10H13NO3

>  <MolWeight> (4,056)
195.21512

>  <Cat> (4,056)
S5797

>  <Name> (4,056)
Metyrosine

>  <Synonyms> (4,056)
¦Á-Methyltyrosine

>  <Target> (4,056)
Hydroxylase

>  <Form> (4,056)
Free base

>  <CAS> (4,056)
672-87-7

>  <URL> (4,056)
http://www.selleckchem.com/products/metyrosine.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (4,057)
9826

>  <Formula> (4,057)
C93H144ClN23O21S2

>  <MolWeight> (4,057)
2019.86296

>  <Cat> (4,057)
S8164

>  <Name> (4,057)
YAP-TEAD Inhibitor 1 (Peptide 17)

>  <Synonyms> (4,057)
N/A

>  <Target> (4,057)
TEAD,YAP

>  <Form> (4,057)
Free base

>  <CAS> (4,057)
1659305-78-8

>  <URL> (4,057)
http://www.selleckchem.com/products/yap-tead-inhibitor-1-peptide-17.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (4,058)
9828

>  <Formula> (4,058)
C223H330N80O51

>  <MolWeight> (4,058)
4947.5117

>  <Cat> (4,058)
S8197

>  <Name> (4,058)
APTSTAT3-9R

>  <Synonyms> (4,058)
N/A

>  <Target> (4,058)
STAT

>  <Form> (4,058)
Free base

>  <URL> (4,058)
http://www.selleckchem.com/products/aptstat3-9r.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (4,059)
9829

>  <Formula> (4,059)
C182H300N56O45S

>  <MolWeight> (4,059)
4024.7426

>  <Cat> (4,059)
S8416

>  <Name> (4,059)
PACAP 6-38

>  <Synonyms> (4,059)
N/A

>  <Target> (4,059)
cAMP

>  <Form> (4,059)
Free base

>  <CAS> (4,059)
143748-18-9

>  <URL> (4,059)
http://www.selleckchem.com/products/pacap-6-38.html

$$$$

csChFnd80/02212513432D

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M  END
>  <Mol_ID> (4,060)
9830

>  <Formula> (4,060)
C62H88N14O10

>  <MolWeight> (4,060)
1189.44992

>  <Cat> (4,060)
S8505

>  <Name> (4,060)
LY2510924

>  <Synonyms> (4,060)
N/A

>  <Target> (4,060)
CXCR

>  <Form> (4,060)
Free base

>  <CAS> (4,060)
1088715-84-7

>  <URL> (4,060)
http://www.selleckchem.com/products/ly2510924.html

$$$$

csChFnd80/02212513432D

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1051366-32-5

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http://www.selleckchem.com/products/balixafortide-pol6326.html

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1313407-95-2

>  <URL> (4,062)
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>  <CAS> (4,063)
2166387-65-9

>  <URL> (4,063)
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353-09-3

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